summaryrefslogtreecommitdiff
path: root/cv/data/csv/LOAEL_topological.csv
diff options
context:
space:
mode:
Diffstat (limited to 'cv/data/csv/LOAEL_topological.csv')
-rw-r--r--cv/data/csv/LOAEL_topological.csv885
1 files changed, 440 insertions, 445 deletions
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index d122885..63d020d 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,445 +1,440 @@
-SMILES,VP-0,MDEO-12,VC-3,SC-3,SCH-5,VC-5,VPC-4,VP-3,ATSc1,khs.sCl,SCH-7,MDEN-22,VP-4,khs.dO,ATSc2,ATSm1,VCH-5,MDEC-22,MDEC-33,VP-5,geomShape,ATSc3,ATSm2,MDEC-23,fragC,VP-6,ATSm3,ATSc4,TopoPSA,MDEC-13,VCH-7,ATSm4,ATSc5,khs.dsssP,ATSm5,Kier2,khs.sOH,MDEO-22,Kier3,MDEO-11
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,13.9321451187134,0.0,1.4749641418457,1.74481725692749,0.246399641036987,0.124996617436409,2.23521614074707,4.8261604309082,0.422011852264404,2.0,0.511249542236328,0.5,4.03802442550659,0.0,-0.204527392983437,80.5380325317383,0.114827267825603,7.63563060760498,2.18224716186523,2.58812427520752,0.605236291885376,-0.0625816434621811,33.411247253418,10.8951015472412,1064.06994628906,1.76239788532257,53.8253860473633,0.0842152461409569,,0.0,0.297251284122467,54.1557273864746,-0.0374845713376999,0.0,63.4700775146484,6.01171875,0.0,0.0,3.12244892120361,0.0
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,9.5512809753418,0.0,0.697213590145111,0.910683631896973,0.0,0.0625,1.33956229686737,3.68120312690735,0.197275653481483,0.0,0.262891709804535,0.0,2.48398947715759,0.0,-0.125174596905708,14.7199764251709,0.0,9.90748405456543,1.0,1.93499660491943,0.687874615192413,-0.022059790790081,15.9971113204956,8.59655952453613,1187.02001953125,1.09885156154633,20.6647415161133,0.0430801846086979,,0.894427180290222,0.167705103754997,18.3323707580566,0.0414571054279804,0.0,12.3323707580566,4.67999982833862,0.0,0.0,2.75,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,13.7354831695557,0.0,2.46805334091187,2.65470051765442,0.0,0.788515388965607,3.2610764503479,4.25868463516235,0.276212781667709,,0.25,0.0,2.78280520439148,,-0.0928479954600334,59.3382377624512,0.0,8.69190216064453,1.53261888027191,1.83735752105713,0.744224905967712,-0.105688974261284,31.0907783508301,12.3619976043701,520.059997558594,1.0295535326004,69.7966995239258,0.0800458118319511,20.2299995422363,0.0,0.0907718539237976,64.6417007446289,0.043412908911705,,60.6526908874512,6.01171875,,0.0,3.27662110328674,0.0
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,17.9058933258057,1.68707680702209,0.73442941904068,1.81173121929169,0.0,0.0166666675359011,1.17988204956055,4.42312240600586,0.998324871063232,0.0,0.216506347060204,2.06597971916199,2.99299693107605,0.0,-0.830695509910583,43.2145195007324,0.0,9.83304405212402,7.11775493621826,2.0487334728241,0.892404973506927,0.51707923412323,39.6578788757324,15.6165952682495,1986.10998535156,1.23961889743805,54.570484161377,-0.346795171499252,163.119995117188,3.81638789176941,0.0902630686759949,54.6859321594238,0.371152877807617,0.0,55.7047996520996,15.0089235305786,3.0,0.355689316987991,10.2083330154419,0.381571412086487
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,12.8249940872192,0.0,2.80946946144104,2.13230037689209,0.0641500279307365,1.65731203556061,5.94472932815552,6.16645097732544,0.508817732334137,4.0,0.615596115589142,0.0,3.44831490516663,2.0,-0.194331899285316,56.8876953125,0.0372678004205227,3.96540641784668,4.4615421295166,2.69017839431763,0.663194715976715,-0.0395347066223621,31.5867538452148,6.99928522109985,478.079986572266,1.70590054988861,73.2724914550781,-0.0138863427564502,385.959991455078,0.0,0.278502225875854,90.4400482177734,0.00565024605020881,0.0,42.1304550170898,5.17479181289673,0.0,0.0,2.65927982330322,0.25
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,8.51988410949707,0.0,0.275466829538345,0.696923434734344,0.0,0.0,0.36317178606987,1.61436033248901,0.364419013261795,1.0,0.164266422390938,4.0612621307373,1.15374362468719,0.0,-0.3445865213871,22.5126934051514,0.0,0.16666667163372,1.5,0.649015843868256,0.95812863111496,0.368721663951874,16.6135902404785,1.88988161087036,573.059997558594,0.399184584617615,23.7368316650391,-0.405190736055374,,1.42275726795197,0.0365953594446182,20.7315120697021,0.302039384841919,0.0,23.0715236663818,5.671875,0.0,0.0,3.70370364189148,0.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,7.97065448760986,0.666666686534882,0.476120948791504,1.09929239749908,0.0,0.0385758392512798,0.649613857269287,1.77554035186768,0.430065751075745,2.0,0.184195280075073,0.0,1.1948025226593,1.0,-0.167006641626358,30.7489147186279,0.0,2.33481526374817,2.18224716186523,0.64647251367569,0.864816009998322,-0.18852624297142,18.2318420410156,7.61591911315918,205.050003051758,0.354987353086472,27.2418785095215,0.202839002013206,46.5299987792969,0.0,0.0643754005432129,27.9520568847656,-0.0449024625122547,0.0,25.5642414093018,5.02422142028809,1.0,0.0,3.70370364189148,0.5
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,13.2194185256958,0.516459047794342,1.40758347511292,3.76160454750061,0.117851130664349,0.303021281957626,2.23980665206909,4.6666431427002,0.678459644317627,0.0,0.719620048999786,0.0,3.34725308418274,3.0,-0.226721212267876,38.0917510986328,0.0481125228106976,3.81499123573303,8.50727558135986,2.25339484214783,0.671696066856384,-0.0147260650992393,37.5815582275391,14.5546579360962,1212.08996582031,1.35009622573853,51.6867256164551,-0.0769924074411392,,1.69891178607941,0.322794586420059,51.4854469299316,0.0597031563520432,0.0,57.2038764953613,6.62224864959717,0.0,0.0,4.06559991836548,0.814325273036957
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,13.4294443130493,0.0,0.666405558586121,1.75390350818634,0.0,0.0642559081315994,1.1301417350769,3.21914744377136,0.557290196418762,1.0,0.175366476178169,0.0,2.32110929489136,4.0,-0.233581453561783,45.8987693786621,0.0,5.49318552017212,7.14635419845581,1.30274033546448,0.727997362613678,0.0411930680274963,36.3236694335938,15.3983068466187,925.119995117188,0.725354433059692,58.5253219604492,-0.0091674504801631,71.5199966430664,1.61451458930969,0.0665826052427292,63.7974739074707,0.101698078215122,0.0,70.0388031005859,9.87128162384033,0.0,0.0,5.79561042785645,1.44224953651428
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,6.87234973907471,0.0,0.164266422390938,0.40824830532074,0.0,0.0,0.313275456428528,1.47491872310638,0.151841133832932,0.0,0.117851130664349,0.0,0.907471597194672,0.0,-0.0862094461917877,11.7744693756104,0.0,6.67872285842896,0.333333343267441,0.535497665405273,0.853033244609833,0.00200196006335318,11.6641836166382,7.00378656387329,419.010009765625,0.243633925914764,13.6641836166382,0.0071904007345438,9.22999954223633,1.09204828739166,0.027377737686038,12.6641836166382,-0.000763180374633521,0.0,8.33209228515625,4.79289960861206,0.0,0.0,2.84444451332092,0.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,18.1681632995605,1.26491105556488,0.635919213294983,1.15181839466095,0.0,0.0448895953595638,1.36898148059845,5.35370397567749,0.544975399971008,0.0,0.096225045621395,0.0,3.17791032791138,2.0,-0.3643958568573,31.0978755950928,0.0,16.3074645996094,5.00828838348389,2.07339024543762,0.803496181964874,0.196051120758057,29.9925518035889,19.6782150268555,3600.0400390625,1.06930863857269,37.5414886474609,-0.035453774034977,52.5999984741211,3.53208184242249,0.0277777779847383,42.6492881774902,-0.322182655334473,0.0,43.9776573181152,15.7889270782471,0.0,0.200000002980232,10.053539276123,0.200000002980232
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,14.5674390792847,0.0,1.16459262371063,2.49331903457642,0.0641500279307365,0.332788020372391,2.60053944587708,5.16219615936279,0.698850095272064,1.0,0.665651738643646,0.0,3.99592351913452,0.0,-0.356642156839371,79.9714202880859,0.0496903993189335,5.82961845397949,6.45510816574097,2.63785648345947,0.778036177158356,0.0519969090819359,34.6786918640137,14.4412622451782,1015.08001708984,1.59174394607544,58.1767959594727,0.0612847097218037,,0.993219435214996,0.4352146089077,71.5603637695312,-0.257325053215027,0.0,98.3399963378906,7.92000007629395,0.0,0.0,4.15879011154175,0.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,5.37345790863037,0.0,1.90012776851654,1.65470051765442,0.0,0.222692251205444,1.19230616092682,0.878310084342957,0.341715097427368,3.0,0.0,0.0,0.0,0.0,-0.120417557656765,31.687198638916,0.0,0.0,0.0,0.0,0.679505407810211,-0.170003339648247,12.5193958282471,0.0,39.0499992370605,0.0,39.4321250915527,0.119563356041908,40.4599990844727,0.0,0.0,23.5919132232666,0.0,0.0,0.0,1.85185182094574,2.0,0.0,2.66666674613953,0.5
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,15.3539524078369,1.04004192352295,0.78316992521286,2.3205931186676,0.0,0.0960598140954971,1.30600559711456,4.01658630371094,0.883558392524719,1.0,0.264858663082123,3.63872194290161,2.71217250823975,2.0,-0.67130446434021,45.5127906799316,0.0,5.75777912139893,4.09288930892944,1.7058641910553,0.809091866016388,0.523445844650269,41.0039138793945,7.11354064941406,1559.11999511719,0.910924196243286,52.375301361084,-0.682976067066193,,2.71335864067078,0.07408207654953,57.1450538635254,0.774102389812469,0.0,58.1687660217285,10.518627166748,1.0,0.100000001490116,6.84297513961792,0.94494080543518
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,13.696403503418,0.0,0.546148478984833,1.22850155830383,0.0,0.0529237762093544,1.15266513824463,4.38994264602661,0.433755367994308,0.0,0.297409504652023,0.0,2.9847207069397,1.0,-0.216624513268471,27.3564777374268,0.0,21.8486289978027,1.28489828109741,2.08001637458801,0.754121899604797,-0.0241902191191912,28.2433586120605,13.3651676177979,1752.05004882812,1.14152884483337,37.5172233581543,0.0597036592662334,,0.0,0.0958543494343758,36.5169448852539,-0.114233329892159,0.0,28.5751724243164,9.62975788116455,0.0,0.0,5.7619047164917,0.0
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,11.7784557342529,0.825481832027435,1.09271574020386,1.63090085983276,0.0,0.0124225998297334,1.58301293849945,4.27851963043213,0.454891264438629,0.0,0.107038088142872,0.0,3.24698185920715,2.0,-0.347947120666504,34.0105018615723,0.0,4.34811925888062,0.333333343267441,1.36853063106537,0.808262467384338,0.308358460664749,33.4600944519043,5.46568870544434,718.080017089844,0.787162601947784,41.8285140991211,-0.193633466959,103.730003356934,0.63245552778244,0.0237628296017647,39.6421890258789,-0.044901080429554,1.0,37.3202018737793,7.55555534362793,0.0,1.5,5.26748991012573,0.5
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,15.0352993011475,0.5,1.83852887153625,4.02894496917725,0.496193736791611,0.362099081277847,2.95671677589417,4.86746454238892,0.867011725902557,1.0,1.37877488136292,0.0,2.70314836502075,1.0,-0.373398035764694,46.7760009765625,0.407229274511337,0.200000002980232,13.4611682891846,1.76588320732117,0.902719557285309,0.00934505928307772,35.0205078125,6.09323167800903,1062.09997558594,0.955172955989838,58.5799865722656,-0.103439927101135,26.2999992370605,6.60259008407593,0.567346453666687,72.014289855957,0.0371392406523228,0.0,56.5101928710938,8.02469158172607,0.0,0.0,4.6094183921814,0.0
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,10.5196094512939,0.0,0.780680179595947,1.73618686199188,0.0,0.18280827999115,1.73547291755676,4.06366586685181,0.480063945055008,0.0,0.481190651655197,0.0,3.04266119003296,2.0,-0.136390775442123,23.1854400634766,0.0,3.41702961921692,11.302638053894,2.40812182426453,0.64676296710968,-0.0201221220195293,23.0766162872314,15.299859046936,883.049987792969,1.54974961280823,36.0973320007324,-0.324326545000076,,2.21649074554443,0.190698266029358,40.6512336730957,0.262444376945496,0.0,39.4492454528809,5.080078125,1.0,0.0,2.27555561065674,0.94494080543518
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,10.9675388336182,0.0,1.04977834224701,1.95773088932037,0.0833333358168602,0.465007752180099,2.35481786727905,3.45281791687012,0.539413750171661,0.0,0.557809770107269,1.14471423625946,1.81507468223572,2.0,-0.28415858745575,22.4033718109131,0.0279508493840694,2.38110160827637,5.9572377204895,1.07149112224579,0.923852026462555,0.011766810901463,21.99338722229,5.42803478240967,883.059997558594,0.590678095817566,34.1798667907715,0.0456334538757801,,5.03355169296265,0.128915131092072,36.9275665283203,-0.185609415173531,0.0,32.0934295654297,5.78000020980835,1.0,0.0,2.88000011444092,0.650697648525238
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,7.87578678131104,0.0,0.564040184020996,0.816229462623596,0.196418553590775,0.123296104371548,1.27638912200928,3.16962599754333,0.145797193050385,0.0,0.739593327045441,1.0,2.59290361404419,0.0,-0.120427832007408,20.2077178955078,0.0942852050065994,2.57512259483337,3.53277564048767,1.63940167427063,0.883088409900665,0.0696611776947975,19.5304851531982,6.87156677246094,420.040008544922,0.989389538764954,30.9512157440186,-0.0235239528119564,,1.80720400810242,0.33001434803009,27.1199321746826,0.00887194089591503,0.0,18.1704959869385,3.0,0.0,0.0,1.171875,0.0
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,4.72474479675293,1.0,0.102062076330185,0.288675129413605,0.0,0.0,0.20412415266037,1.0,0.465965896844864,0.0,0.0,0.0,0.25,1.0,-0.445845037698746,13.9738206863403,0.0,0.0,0.0,0.0,0.649633347988129,0.371464520692825,12.9699382781982,0.0,114.040000915527,0.0,10.481086730957,-0.193221598863602,59.0,0.0,0.0,5.32836771011353,0.0346191860735416,0.0,1.0,3.20000004768372,0.0,0.5,3.0,0.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,12.8574056625366,0.81649661064148,0.816502928733826,1.66637456417084,0.0,0.145252838730812,1.5047060251236,3.59878826141357,0.428665369749069,2.0,0.25,0.0,2.27206492424011,1.0,-0.195726826786995,38.7489128112793,0.0,9.9319200515747,2.78208088874817,1.59427058696747,0.765391290187836,-0.0870365798473358,27.2318420410156,15.5791988372803,876.049987792969,0.945567429065704,41.5739707946777,0.123690098524094,46.5299987792969,0.91774445772171,0.0907718539237976,47.3447151184082,0.0194542463868856,0.0,41.5527610778809,7.51300716400146,1.0,0.0,3.85484838485718,0.333333343267441
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,7.14336585998535,0.0,0.220051839947701,0.538451671600342,0.0,0.0426901616156101,0.491756230592728,1.9888436794281,0.0548681356012821,,0.190371423959732,0.0,1.3354606628418,,-0.0177934914827347,13.7744693756104,0.0,12.4071960449219,2.38110160827637,0.861140131950378,0.730737566947937,-0.00858548190444708,14.3320922851562,11.3998241424561,420.010009765625,0.345625728368759,18.6641845703125,-0.00100874260533601,20.2299995422363,0.0,0.0423489958047867,17.9962768554688,-4.63296273665037e-05,,13.9962759017944,4.48148155212402,,0.0,2.26843094825745,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,8.95737648010254,0.5,0.522541344165802,1.156653881073,0.0,0.144337564706802,1.13498711585999,2.30096840858459,0.2834792137146,0.0,0.205950379371643,0.0,1.20593225955963,0.0,-0.261209905147552,15.9089260101318,0.0,0.5,4.38093566894531,0.64602142572403,0.905209958553314,0.193345576524734,15.3286466598511,5.60977554321289,659.030029296875,0.362743228673935,21.5455856323242,-0.0716546773910522,41.8199996948242,6.93853282928467,0.0710051730275154,20.8266448974609,-0.0173166077584028,0.0,15.9928302764893,5.18559551239014,1.0,0.0,3.27272725105286,0.0
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,10.4608125686646,0.0,1.66592991352081,2.10518193244934,0.117851130664349,0.494389832019806,2.49291849136353,3.26831603050232,0.280997186899185,0.0,0.31812247633934,1.10520946979523,1.75066792964935,0.0,-0.249642416834831,23.3421745300293,0.0612372420728207,0.0,1.19055080413818,1.0059118270874,0.800530791282654,0.231188908219337,20.1949462890625,0.0,814.059997558594,0.732898950576782,32.3356399536133,-0.175473555922508,,4.44104909896851,0.146628126502037,31.3670425415039,0.048837698996067,0.0,23.5804290771484,4.88842964172363,1.0,0.0,3.22560000419617,0.0
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,10.1821212768555,0.5,0.550634443759918,1.10028660297394,0.0,0.176776692271233,1.44158387184143,3.09059166908264,0.299844205379486,0.0,0.189678534865379,0.0,2.20429730415344,0.0,-0.271539956331253,23.036678314209,0.0,0.5,4.38093566894531,0.854770064353943,0.813110589981079,0.20555567741394,19.6682167053223,5.60977554321289,690.039978027344,0.55296003818512,25.8851547241211,-0.0877036303281784,67.120002746582,6.31559371948242,0.0756873562932014,29.505786895752,-0.0316442996263504,0.0,21.6626148223877,5.91499996185303,1.0,0.0,3.5,0.0
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,17.1222381591797,0.31622776389122,1.98922491073608,3.15124535560608,0.0,0.255401641130447,2.16961765289307,4.23605346679688,0.423524558544159,0.0,0.330804079771042,0.0,2.94691467285156,1.0,-0.223879605531693,30.0433826446533,0.0,3.43386721611023,7.90559387207031,1.63872146606445,0.759441494941711,-0.0263460818678141,30.1869125366211,12.9147500991821,2434.05004882812,0.856932818889618,44.7647819519043,0.110904671251774,62.1300010681152,11.8224210739136,0.106045968830585,49.259334564209,-0.155965179204941,0.0,49.8128623962402,9.66686534881592,1.0,0.0,5.9903998374939,0.200000002980232
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,4.83396482467651,0.0,0.244108095765114,0.760079681873322,0.0,0.0215165745466948,0.342518478631973,1.05158722400665,0.09298737347126,0.0,0.20412415266037,0.0,0.572996973991394,0.0,-0.0189520716667175,10.4944448471069,0.0,1.65096366405487,1.65096366405487,0.32458508014679,0.612350344657898,-0.0267242919653654,9.66446208953857,5.85380077362061,217.029998779297,0.0909610167145729,13.3289251327515,-0.000209629492019303,72.2699966430664,0.0,0.0385360643267632,11.8823909759521,-0.0197017807513475,0.0,5.02445030212402,2.72222232818604,1.0,0.0,1.70414197444916,0.0
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,12.6985683441162,0.333333343267441,1.70994091033936,2.32824087142944,0.144337564706802,0.206168875098228,1.63339912891388,3.24919033050537,0.467361837625504,1.0,0.249296993017197,0.5,1.95267963409424,1.0,-0.246836364269257,30.3416557312012,0.0559016987681389,4.35397911071777,2.10257887840271,1.24813079833984,0.804473996162415,-0.0536391399800777,25.1389274597168,8.45763683319092,1301.06005859375,0.681388914585114,37.5021171569824,0.114303968846798,,3.04879641532898,0.072150856256485,35.7742614746094,-0.071491114795208,0.0,32.7127952575684,6.84000015258789,0.0,0.0,4.4963264465332,0.0
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,11.1354570388794,0.0,0.779419720172882,2.36467933654785,0.078567422926426,0.209694892168045,1.81168293952942,3.95567321777344,0.554324805736542,2.0,0.521960139274597,0.0,2.63085842132568,1.0,-0.29144275188446,40.0660972595215,0.0527046285569668,5.15518665313721,4.11402320861816,1.58332753181458,0.760765790939331,0.0519745349884033,26.4794769287109,11.1995935440063,558.070007324219,0.923632979393005,43.6569976806641,-0.0421551801264286,,0.0,0.240140870213509,48.1667518615723,-0.0978613793849945,0.0,43.877857208252,5.78000020980835,0.0,0.0,3.19113564491272,0.0
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,8.37303352355957,0.94494080543518,0.576769828796387,1.77216470241547,0.0,0.0768570229411125,0.914551973342896,2.2693989276886,0.446834176778793,0.0,0.125,0.0,1.31902575492859,2.0,-0.346990346908569,24.9456043243408,0.0,3.30192732810974,0.793700516223907,0.836329340934753,0.601914286613464,0.282069772481918,25.2246952056885,5.78095483779907,415.070007324219,0.424434900283813,30.9348983764648,-0.266479015350342,110.360000610352,0.696238338947296,0.0401238948106766,31.6079387664795,0.182552009820938,0.0,25.9285545349121,5.36507940292358,1.0,0.0,3.81096410751343,0.94494080543518
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,15.4774780273438,0.0,0.99232703447342,1.92723095417023,0.0,0.194404438138008,2.01674127578735,4.88291597366333,0.530870735645294,3.0,0.482073456048965,0.333333343267441,3.45775604248047,1.0,-0.231393575668335,52.1271514892578,0.0,6.87475109100342,10.8713521957397,2.33010578155518,0.822453916072845,0.0137826073914766,35.8764953613281,20.3441314697266,1031.08996582031,1.30397474765778,55.3923835754395,-0.0387717559933662,26.0200004577637,0.0,0.147059231996536,66.8488464355469,-0.0562202110886574,0.0,73.7549896240234,9.0,1.0,0.0,4.54321002960205,0.25
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,4.57369136810303,0.0,0.120451420545578,0.5,0.0,0.0144337564706802,0.184552550315857,0.805794417858124,0.282010853290558,0.0,0.0589255653321743,0.333333343267441,0.421376675367355,0.0,-0.122748136520386,10.8544330596924,0.0,1.65096366405487,1.0,0.224254429340363,0.846967399120331,-0.139307796955109,10.1630182266235,2.62074136734009,124.040000915527,0.055412694811821,12.8826694488525,0.0910447984933853,,0.0,0.00962250493466854,10.9379043579102,0.0637135580182076,0.0,6.41173124313354,3.23966932296753,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,8.77592658996582,1.85314404964447,0.358251690864563,1.50412690639496,0.0,0.0,0.567122519016266,1.61650276184082,0.707244455814362,0.0,0.0,0.0,0.77428275346756,1.0,-0.682332277297974,23.8827476501465,0.0,0.0,0.5,0.351152956485748,0.928976655006409,0.625794887542725,24.4017448425293,2.0,547.070007324219,0.093300461769104,28.0992603302002,-0.375981628894806,87.1600036621094,2.42946577072144,0.0,24.308967590332,0.160854041576385,1.0,20.3976039886475,6.47750854492188,1.0,1.5,5.48096895217896,0.16666667163372
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,3.56256866455078,0.0,0.222420245409012,0.666666686534882,0.0,0.0322748608887196,0.229144126176834,0.36509120464325,0.19309838116169,0.0,0.0,0.0,0.0,1.0,-0.112960740923882,7.54893827438354,0.0,0.0,1.0,0.0,0.651228606700897,0.0317592620849609,5.66418409347534,0.0,91.0199966430664,0.0,7.43865299224854,-0.015347714535892,37.2999992370605,2.82842707633972,0.0,5.32836771011353,0.0,0.0,0.0,2.22222232818604,1.0,0.0,3.0,0.5
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,15.1631107330322,0.934275984764099,0.82171767950058,1.98792779445648,0.0680413842201233,0.164198160171509,1.6135162115097,4.48398685455322,0.590445935726166,0.0,0.822353780269623,0.0,2.94642210006714,2.0,-0.346078157424927,31.8178520202637,0.0228217728435993,16.7580299377441,3.57736825942993,1.88280165195465,0.87953907251358,0.0550541058182716,33.8510971069336,17.7196140289307,1645.06005859375,0.90139901638031,50.0887145996094,-0.00748017523437738,67.870002746582,1.67667174339294,0.142841443419456,52.2511749267578,0.042696014046669,0.0,44.5907783508301,9.42768573760986,0.0,0.16666667163372,4.85492658615112,0.25
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,16.8212966918945,2.51648926734924,0.889720618724823,3.42946171760559,0.0,0.135352298617363,1.52536106109619,4.08555507659912,1.03656268119812,1.0,0.276854544878006,0.0,2.47410488128662,4.0,-0.5497105717659,49.0001564025879,0.0,4.53731298446655,9.6194190979004,1.63108313083649,0.885556697845459,0.0704896375536919,39.6269454956055,16.348331451416,1279.11999511719,0.844091057777405,63.1279373168945,0.194837480783463,95.9700012207031,3.19724225997925,0.0817336365580559,66.6871337890625,-0.683186411857605,0.0,62.3091430664062,11.9234399795532,0.0,0.608220219612122,7.77520656585693,1.19526600837708
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,13.9392910003662,1.92224907875061,2.54792833328247,1.61782073974609,0.0,0.0416666679084301,4.71259880065918,7.77814102172852,0.866661727428436,0.0,0.0,0.0,4.95241498947144,2.0,-0.566419005393982,41.552734375,0.0,0.685006737709045,1.65096366405487,3.24008440971375,0.968198120594025,0.359758257865906,38.9669189453125,3.79021191596985,1027.08996582031,1.84157657623291,51.7453994750977,-0.214574784040451,138.259994506836,2.60027813911438,0.0,46.610107421875,-0.477301210165024,1.0,44.8924179077148,9.83364868164062,0.0,1.31556057929993,7.37279987335205,0.200000002980232
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,19.422830581665,2.31107211112976,1.20629966259003,4.07515811920166,0.0680413842201233,0.179244458675385,2.29267644882202,5.64628505706787,1.50276494026184,1.0,0.912098109722137,0.0,4.06683444976807,3.0,-1.14837682247162,54.7201347351074,0.0441941730678082,7.47904920578003,8.31306457519531,2.83736801147461,0.79867160320282,0.592566967010498,47.707202911377,19.9385013580322,1876.14001464844,1.75611245632172,78.8950500488281,-0.322976619005203,61.2700004577637,2.99214935302734,0.289937257766724,81.6365661621094,0.309784680604935,0.0,87.1247100830078,11.6230964660645,0.0,0.851422488689423,6.11248207092285,0.474957138299942
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,15.4010343551636,1.35477125644684,0.876264572143555,2.62773132324219,0.0,0.159439206123352,1.61584210395813,4.00885057449341,0.9834765791893,0.0,0.245216801762581,1.98270320892334,2.58945727348328,3.0,-0.835586965084076,39.5745086669922,0.0,3.96540641784668,5.50270652770996,1.67014670372009,0.848129153251648,0.859729170799255,40.5504531860352,6.484206199646,1323.11999511719,0.798663198947906,53.8659400939941,-0.780903875827789,149.059997558594,5.78296089172363,0.0587199702858925,61.153377532959,0.325235694646835,0.0,66.054069519043,10.15625,1.0,0.090909093618393,5.9903998374939,1.42381393909454
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,9.16056346893311,0.0,0.461833924055099,0.846813380718231,0.0,0.104700192809105,0.842932224273682,2.16240191459656,0.251544624567032,1.0,0.0589255653321743,0.0,1.51186549663544,1.0,-0.114660739898682,22.8472099304199,0.0,6.40992593765259,1.5,0.900659799575806,0.783652007579803,-0.0649284422397614,16.7823848724365,6.68071794509888,602.030029296875,0.289362192153931,21.6682224273682,0.0821291282773018,20.3099994659424,2.88449907302856,0.0143443830311298,25.370813369751,-0.018947271630168,0.0,24.3980274200439,5.77777767181396,0.0,0.0,3.27272725105286,0.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,7.83676099777222,0.666666686534882,0.4567950963974,1.09929239749908,0.0,0.0340206921100616,0.613013684749603,1.7232232093811,0.397545427083969,1.0,0.184195280075073,0.0,1.14091062545776,1.0,-0.165969803929329,23.0361614227295,0.0,2.33481526374817,2.18224716186523,0.62962019443512,0.735369265079498,-0.149943381547928,16.2801055908203,7.61591911315918,328.040008544922,0.338086396455765,23.3384037017822,0.153265193104744,46.5299987792969,1.70914804935455,0.0611544251441956,21.4486885070801,-0.0542883723974228,0.0,15.8997507095337,5.02422142028809,1.0,0.0,3.70370364189148,0.5
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,6.59691476821899,0.0,0.274059772491455,0.84120112657547,0.096225045621395,0.0653902590274811,0.610594511032104,1.54469537734985,0.329452127218246,0.0,0.322104275226593,0.0,0.978368282318115,2.0,-0.152269244194031,15.4033708572388,0.0288675129413605,1.31037068367004,0.5,0.458048462867737,0.923176229000092,-0.0802217423915863,14.4361352920532,2.94168281555176,493.059997558594,0.147138029336929,19.4878330230713,0.165720090270042,83.870002746582,1.15470051765442,0.0674257501959801,18.183126449585,-0.0880926698446274,0.0,16.5980396270752,4.296875,1.0,0.0,2.25,0.721124768257141
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,7.27350282669067,0.0,0.16666667163372,0.40824830532074,0.0,0.0,0.27578341960907,1.83625328540802,0.0349450334906578,,0.144337564706802,0.0,1.20963907241821,,-0.0157572962343693,13.3599882125854,0.0,13.9952611923218,0.5,0.78468644618988,0.814537286758423,-0.00495727034285665,14.3323707580566,8.07939052581787,469.010009765625,0.286372244358063,17.6647415161133,0.00224458891898394,12.0299997329712,0.0,0.0320750139653683,14.664740562439,0.000875008758157492,,10.3323707580566,5.02422142028809,,0.0,3.0,0.0
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,12.0025844573975,0.16666667163372,0.895032346248627,2.93835973739624,0.0,0.329681694507599,1.84633195400238,3.36422657966614,0.653690218925476,0.0,0.151623263955116,0.5,2.23994755744934,0.0,-0.525439500808716,28.7750473022461,0.0,6.34884834289551,2.06597971916199,1.30102252960205,0.744497060775757,0.308598518371582,26.4063720703125,10.6419916152954,982.070007324219,0.637437582015991,44.1802024841309,-0.154609903693199,,2.95115184783936,0.0348516218364239,40.0668334960938,0.0988806784152985,0.0,41.258659362793,7.2664361000061,1.0,0.0,4.5211181640625,0.0
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,16.8212966918945,2.51648926734924,0.889720618724823,3.42946171760559,0.0,0.135352298617363,1.51725947856903,4.06935214996338,1.03641247749329,1.0,0.276854544878006,0.0,2.53913331031799,4.0,-0.550332844257355,49.0001564025879,0.0,4.66856145858765,9.3962516784668,1.62229692935944,0.868807017803192,0.0694577023386955,39.6269454956055,16.4123420715332,1279.11999511719,0.777594983577728,63.1279373168945,0.209552764892578,95.9700012207031,3.16729068756104,0.0817336365580559,66.6871337890625,-0.626372039318085,0.0,63.9287872314453,11.9234399795532,0.0,0.608220219612122,7.77520656585693,1.19526600837708
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,12.944260597229,0.0,0.503632485866547,1.22447776794434,0.0,0.088229551911354,1.15082085132599,3.31982350349426,0.409995883703232,1.0,0.135508760809898,0.0,2.22554612159729,1.0,-0.245332449674606,29.98166847229,0.0,6.41050004959106,3.83851957321167,1.53277182579041,0.695785462856293,0.0765572935342789,23.4468479156494,12.629186630249,1301.05004882812,0.855477392673492,30.7475833892822,-0.0837278589606285,52.9000015258789,3.88363003730774,0.0447789765894413,37.5338325500488,0.0726971924304962,0.0,38.8378868103027,9.1065092086792,1.0,0.0,5.05785131454468,0.16666667163372
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,15.2253408432007,0.0,2.23130679130554,2.78463673591614,0.0,0.25,2.30519413948059,4.46923065185547,0.264223396778107,0.0,0.284787505865097,0.0,3.48198366165161,0.0,-0.130347147583961,23.1344566345215,0.0,8.41708183288574,2.26617860794067,2.00089740753174,0.641213655471802,-0.121629260480404,24.1627388000488,12.8862371444702,2674.02001953125,1.47243213653564,34.8269233703613,0.126548826694489,,6.22988271713257,0.11590538173914,31.2182064056396,0.00228667072951794,0.0,27.4982776641846,7.71349859237671,0.0,0.0,5.86419773101807,0.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,10.3901281356812,0.0,1.04173386096954,1.90403020381927,0.0,0.0,0.906518399715424,2.19350671768188,0.453916877508163,1.0,0.164266422390938,4.0612621307373,1.47768831253052,0.0,-0.367327481508255,25.8726825714111,0.0,0.142857149243355,1.5,0.838843941688538,0.875072181224823,0.345910608768463,19.7797756195068,1.63976919651031,849.070007324219,0.592630088329315,30.235387802124,-0.34142929315567,84.2699966430664,2.13413596153259,0.0433563962578773,26.4238719940186,0.174907580018044,0.0,28.9024486541748,6.07438039779663,0.0,0.0,4.81663513183594,0.0
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,12.3679056167603,0.0,2.19089031219482,0.926776707172394,0.0,0.0,3.29203581809998,7.97686815261841,0.323851048946381,0.0,0.0,0.0,6.64284229278564,0.0,-0.247291162610054,39.5826110839844,0.0,2.70865225791931,0.0,4.66457080841064,0.787085592746735,0.179173097014427,35.3139381408691,0.0,842.059997558594,3.33097386360168,42.5378799438477,-0.112907931208611,110.959999084473,0.0,0.0,35.5415649414062,-0.0558276250958443,1.0,32.2320251464844,8.31999969482422,0.0,0.5,7.03999996185303,0.0
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,16.5122680664062,0.0,1.94124782085419,3.02683663368225,0.0,0.211340844631195,2.01114583015442,4.18027067184448,0.322954326868057,0.0,0.282404571771622,0.0,2.80828523635864,2.0,-0.165367648005486,28.268913269043,0.0,6.37440586090088,5.44454526901245,1.67344260215759,0.758459031581879,-0.0327445641160011,28.5227279663086,15.0729455947876,2375.0400390625,0.956637501716614,42.1005973815918,0.110887348651886,49.4099998474121,8.51844596862793,0.0936713963747025,44.2630577087402,-0.0961226150393486,0.0,43.6504020690918,9.46745586395264,0.0,0.0,6.26086950302124,0.200000002980232
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,12.2241535186768,1.07456994056702,0.465428918600082,1.47839784622192,0.0,0.0,0.624083042144775,2.66047382354736,0.545628249645233,0.0,0.260110020637512,0.16666667163372,1.70881175994873,0.0,-0.497649103403091,25.8178520202637,0.0,7.10457706451416,3.73671245574951,1.01166152954102,0.70957213640213,0.366854697465897,25.6572933197021,13.166036605835,1059.06005859375,0.466844409704208,35.0917282104492,-0.153221637010574,83.6399993896484,2.26892328262329,0.0639632046222687,31.6538467407227,0.0559629127383232,0.0,31.0374031066895,9.33333301544189,2.0,0.16666667163372,6.57439422607422,0.125
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,14.8610677719116,2.21305155754089,0.434377789497375,1.08861255645752,0.096225045621395,0.0723477751016617,0.792209148406982,4.4690318107605,0.743053436279297,0.0,0.302175432443619,0.0,2.88983988761902,1.0,-0.245461076498032,28.6468143463135,0.0555555559694767,15.9496774673462,4.32963848114014,1.71282732486725,0.679792821407318,-0.271552234888077,26.6567363739014,9.08999061584473,2812.06005859375,0.997945070266724,33.7595710754395,0.193350970745087,,0.3462053835392,0.0768247172236443,34.8611717224121,-0.0558077432215214,0.0,28.5377655029297,13.2366228103638,3.0,0.25,9.33333301544189,1.18558597564697
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,13.6243352890015,0.0,1.25119972229004,1.75290930271149,0.0,0.0223606806248426,2.28161263465881,4.94086647033691,0.630293905735016,0.0,0.155437618494034,0.5,2.33266687393188,0.0,-0.594588577747345,34.1815376281738,0.0,0.814325273036957,1.5,1.20343482494354,0.808659493923187,0.608582198619843,34.3502769470215,3.68766331672668,1179.07995605469,0.83614456653595,43.5255737304688,-0.537240862846375,,3.75565123558044,0.0267812851816416,40.5818176269531,0.347196072340012,1.0,37.3143653869629,7.69526624679565,0.0,1.5,4.79500532150269,0.0
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,13.4061155319214,0.825481832027435,0.475062340497971,1.07690334320068,0.0,0.0889378562569618,1.01732325553894,3.31057119369507,0.578891754150391,0.0,0.249296993017197,0.0,2.13542151451111,1.0,-0.294385731220245,26.4578647613525,0.0,10.1172294616699,5.47991371154785,1.35917091369629,0.869755446910858,-0.0486200042068958,26.7122039794922,15.3845834732056,1343.05004882812,0.665517926216125,34.2655754089355,0.0168191213160753,57.1199989318848,4.02949333190918,0.072648748755455,38.7602233886719,0.157876223325729,0.0,37.5345993041992,10.0957336425781,0.0,0.57235711812973,5.5,0.0
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,12.5853700637817,0.0,1.08899080753326,1.5391491651535,0.0,0.0,1.9523332118988,4.40957260131836,0.703675091266632,0.0,0.144337564706802,0.5,1.98976969718933,0.0,-0.591143727302551,33.596019744873,0.0,0.766309440135956,1.5,1.13548028469086,0.801019847393036,0.528901278972626,33.5159034729004,4.24583578109741,919.080017089844,0.719065248966217,41.8570594787598,-0.573728740215302,,2.74012207984924,0.0219913199543953,37.747444152832,0.481390625238419,1.0,34.4238166809082,7.55555534362793,0.0,1.85314404964447,4.89795923233032,0.0
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,8.7854232788086,0.5,0.357052594423294,0.696923434734344,0.0,0.0,0.281341820955276,1.44579076766968,0.393509566783905,0.0,0.0,0.0,0.800631642341614,0.0,-0.335675239562988,15.2689142227173,0.0,3.38654565811157,0.0,0.400243699550629,0.763907432556152,0.228386446833611,13.8272018432617,1.85053586959839,868.039978027344,0.178874224424362,15.5458631515503,-0.133871123194695,45.060001373291,0.57235711812973,0.0,12.8269233703613,0.0970382541418076,0.0,11.5224494934082,8.59171581268311,1.0,0.0,9.91735553741455,0.0
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,9.12686347961426,0.868474066257477,0.242897748947144,0.833333313465118,0.0,0.0294329449534416,0.482632219791412,1.95212042331696,0.452524721622467,0.0,0.135508760809898,0.0,1.23621702194214,2.0,-0.139201119542122,21.592321395874,0.0,6.00548505783081,1.65096366405487,0.820564091205597,0.751343667507172,-0.201133251190186,19.9338550567627,8.56995296478271,689.070007324219,0.435204148292542,24.9300384521484,0.185668662190437,95.8600006103516,0.0,0.0326073467731476,26.5386943817139,-0.107257477939129,0.0,23.7087574005127,8.16326522827148,2.0,0.0,5.01760005950928,0.890898704528809
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.95313692092896,0.0,0.723287105560303,0.622008442878723,0.096225045621395,0.0510310381650925,1.08230459690094,2.80100440979004,0.0788777470588684,0.0,0.398271471261978,0.0,2.28867197036743,0.0,-0.0670983344316483,22.6154937744141,0.0883883461356163,3.96540641784668,1.88988161087036,1.49891066551208,0.843248665332794,0.0322421565651894,16.3417263031006,5.24148273468018,234.029998779297,0.654291927814484,29.0266227722168,-0.00359984207898378,79.9300003051758,0.0,0.27322855591774,18.011510848999,-0.000906560278963298,0.0,11.1755409240723,2.55999994277954,0.0,0.0,1.24099719524384,0.0
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,13.964129447937,1.0,2.58697009086609,2.68506097793579,0.0833333358168602,2.7034707069397,9.08245372772217,8.65906715393066,0.576154470443726,6.0,2.0660080909729,0.0,6.34332323074341,1.0,-0.269755870103836,73.7276840209961,0.0729166641831398,0.333333343267441,3.30192732810974,4.55907297134399,0.601404964923859,0.220078513026237,41.0438079833984,3.61440801620483,387.100006103516,3.02201986312866,78.3642349243164,-0.249364987015724,52.5999984741211,0.0,2.00970911979675,150.923797607422,-0.13114607334137,0.0,116.366928100586,3.79985380172729,0.0,0.5,1.27999997138977,0.0
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,15.5755205154419,1.40261256694794,1.03127980232239,2.81438660621643,0.144337564706802,0.120112083852291,1.5876008272171,4.45881652832031,0.937405407428741,0.0,0.405420333147049,2.38110160827637,2.91389632225037,3.0,-0.605405449867249,40.2145195007324,0.0481125228106976,4.62235593795776,6.65250492095947,1.62744808197021,0.777336597442627,0.329416751861572,42.0518951416016,12.0524072647095,1548.10998535156,0.92382663488388,54.3676795959473,-0.195908635854721,144.960006713867,3.20187377929688,0.09514681994915,56.9344596862793,-0.171052351593971,0.0,64.0801010131836,9.87128162384033,1.0,0.333333343267441,6.25,1.42381393909454
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,16.3997764587402,0.689297556877136,1.51140880584717,2.07172155380249,0.096225045621395,0.110842280089855,2.61995220184326,6.5478982925415,0.847825825214386,0.0,0.4231236577034,0.333333343267441,5.16771030426025,1.0,-0.593276083469391,40.7304763793945,0.0527046285569668,1.69931519031525,4.08755731582642,2.78211879730225,0.80502849817276,0.409922629594803,41.3741683959961,6.61022710800171,2257.10009765625,1.99843728542328,54.9052658081055,-0.496214866638184,,3.81720590591431,0.192579939961433,53.6489486694336,0.368841022253036,1.0,55.4028015136719,9.08734703063965,0.0,1.47470700740814,5.25,0.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,8.55198383331299,0.5,1.64897918701172,1.49578189849854,0.0,0.0,1.82388865947723,2.37295699119568,0.290997445583344,0.0,0.0,0.333333343267441,0.442390441894531,0.0,-0.213393092155457,20.3966674804688,0.0,0.0,0.0,0.196669667959213,0.87090128660202,0.0626395270228386,16.0557765960693,0.333333343267441,493.049987792969,0.120067939162254,21.5552196502686,0.0446662381291389,79.4800033569336,0.961124539375305,0.0,16.3555641174316,-0.0251282285898924,0.0,12.0512313842773,5.61224508285522,1.0,0.0,6.25,0.0
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,3.94355487823486,0.0,0.115470051765442,0.577350258827209,0.0,0.0,0.118306443095207,0.6363884806633,0.409628808498383,0.0,0.16666667163372,1.0,0.31819424033165,1.0,-0.317817628383636,26.1166439056396,0.0,0.0,2.38110160827637,0.185819894075394,0.968308925628662,0.284503877162933,23.6932239532471,1.70914804935455,953.070007324219,0.0298142395913601,39.5535697937012,-0.255518347024918,,4.05589056015015,0.01490711979568,37.7505989074707,0.0617328770458698,0.0,34.6328277587891,4.59183692932129,1.0,0.0,2.55999994277954,0.25
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,2.78045749664307,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.193335801362991,0.0,0.0,0.0,0.0,2.0,-0.145001843571663,49.5814971923828,0.0,0.0,0.0,0.0,,0.0483339503407478,26.5859260559082,0.0,3.03999996185303,0.0,5.32340717315674,0.0,57.2000007629395,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,1.5
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,12.9665775299072,0.0,1.80359256267548,2.87395310401917,0.0,0.303791433572769,2.04905915260315,3.35925102233887,0.174059242010117,0.0,0.131211519241333,0.0,1.82914900779724,4.0,-0.00600162800401449,25.1778411865234,0.0,0.814325273036957,4.64039134979248,1.37451136112213,0.874878644943237,-0.068744421005249,23.878604888916,6.73137187957764,1344.06994628906,0.86203408241272,35.206787109375,-0.0349917598068714,80.3099975585938,6.42411088943481,0.0394672341644764,37.5400085449219,0.0696978643536568,0.0,40.3938865661621,7.51300716400146,0.0,0.0,5.0,1.44224953651428
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,12.3805389404297,0.57235711812973,2.52608823776245,1.53326976299286,0.096225045621395,0.0395284704864025,4.84628915786743,8.24663734436035,0.716129004955292,0.0,0.300349175930023,0.0,4.28214693069458,1.0,-0.558658480644226,43.8515243530273,0.079056940972805,0.0,0.5,2.86309313774109,0.572973072528839,0.404795527458191,40.168758392334,0.81649661064148,601.099975585938,2.40738558769226,56.9230194091797,-0.377963572740555,,1.22054314613342,0.159559890627861,42.0769119262695,0.273106426000595,1.0,33.4333229064941,6.07438039779663,0.0,0.650697648525238,3.76923084259033,0.0
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,6.6258978843689,0.0,0.210300281643867,0.606493055820465,0.0,0.0196418557316065,0.428021252155304,1.44064462184906,0.322332561016083,0.0,0.164266422390938,0.0,0.8184415102005,0.0,-0.169906988739967,12.9089260101318,0.0,1.65096366405487,1.65096366405487,0.483134061098099,0.802670478820801,-0.0237864553928375,12.494553565979,5.85380077362061,374.029998779297,0.205387279391289,15.660737991333,-0.00238554505631328,44.4799995422363,1.91031968593597,0.0335307456552982,16.214204788208,0.0848810449242592,0.0,10.7710237503052,4.13265323638916,0.0,0.25,2.21453285217285,0.0
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.33320450782776,0.0,0.129099443554878,0.288675129413605,0.0,0.0,0.115470051765442,0.421498209238052,0.285273432731628,0.0,0.0,0.0,0.0577350258827209,0.0,-0.0475455746054649,8.32340717315674,0.0,0.5,0.0,0.0,0.775057971477509,-0.142636716365814,5.99627590179443,2.0,139.029998779297,0.0,6.32836771011353,0.0,60.689998626709,0.0,0.0,6.21312189102173,0.0475455746054649,0.0,1.77446901798248,3.20000004768372,3.0,0.0,3.0,0.908560276031494
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,7.83004570007324,0.0,0.355648905038834,0.622008442878723,0.0,0.0277777779847383,0.582054376602173,2.166836977005,0.0253396593034267,1.0,0.190371423959732,0.0,1.48893344402313,0.0,-0.00823045987635851,20.7127532958984,0.0,12.5845041275024,1.65096366405487,0.984832167625427,0.728773057460785,-0.00412112940102816,15.9517374038696,11.6507186889648,373.010009765625,0.444089740514755,21.9034748077393,-0.000300812884233892,0.0,0.0,0.0614234358072281,19.9034748077393,-1.72765703609912e-05,0.0,15.9034748077393,4.48148155212402,0.0,0.0,2.47933888435364,0.0
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,7.25813055038452,0.0,0.717130899429321,0.760079681873322,0.0,0.237170830368996,1.64162218570709,2.96736240386963,0.190474957227707,0.0,0.20412415266037,0.0,1.64274454116821,0.0,-0.196756392717361,21.9754829406738,0.0,0.5,0.0,1.30242133140564,0.646025955677032,0.204911604523659,15.0064668655396,1.0,289.040008544922,0.48155152797699,24.8281326293945,-0.139732643961906,,0.70710676908493,0.197474494576454,20.6834526062012,0.0392120629549026,0.0,6.11346435546875,2.72222232818604,0.0,0.0,1.70414197444916,0.0
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,18.1510906219482,0.650697648525238,0.953950762748718,2.20076751708984,0.0,0.144641861319542,1.62817847728729,4.87599515914917,0.85607236623764,0.0,0.286244958639145,0.0,3.37387704849243,1.0,-0.534995079040527,39.4619522094727,0.0,17.0665702819824,10.4581613540649,2.0341055393219,0.963615715503693,0.110706396400928,38.6543998718262,27.529483795166,2308.07006835938,1.02680778503418,54.977783203125,0.0960428789258003,68.5500030517578,4.67043685913086,0.0678500458598137,55.2004165649414,-0.163972795009613,0.0,59.1391677856445,13.9212312698364,0.0,0.400594353675842,8.56123638153076,0.0
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,13.7845706939697,0.0,0.646476864814758,1.23537516593933,0.144337564706802,0.063900962471962,1.20494639873505,4.52580499649048,0.228339523077011,1.0,0.321465760469437,0.0,3.17376780509949,0.0,-0.20555467903614,32.2071990966797,0.144337564706802,19.9065036773682,2.63399767875671,1.91517984867096,0.739306092262268,0.16498389840126,28.1147556304932,18.7114505767822,1610.0400390625,1.04157376289368,39.2013206481934,-0.0706994757056236,35.8300018310547,0.0,0.143401682376862,36.3954162597656,-0.00650440948083997,0.0,33.9416809082031,8.90909099578857,1.0,0.0,5.23497915267944,0.0
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,17.1422424316406,0.5,1.81872248649597,3.59247779846191,0.496193736791611,0.374760419130325,3.09238886833191,5.83561897277832,0.583863437175751,1.0,1.38176369667053,0.0,3.5653920173645,1.0,-0.341768890619278,42.767822265625,0.407229274511337,11.7522029876709,8.04298305511475,2.39987826347351,0.885329306125641,0.0362757034599781,35.6933670043945,18.6765785217285,1997.06005859375,1.27447426319122,55.925708770752,0.0457729212939739,26.2999992370605,5.86913633346558,0.586182355880737,61.0287780761719,0.0524527989327908,0.0,48.9697494506836,9.24038028717041,0.0,0.0,5.43751811981201,0.0
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,8.87986373901367,0.0,0.600024223327637,1.27157127857208,0.0,0.0849360674619675,1.02386450767517,2.50419282913208,0.339297860860825,2.0,0.321635603904724,0.0,1.75336956977844,1.0,-0.13661926984787,32.3344345092773,0.0,2.40685200691223,7.03056669235229,1.15106785297394,0.879010319709778,-0.00148902332875878,20.9000301361084,10.3580589294434,231.050003051758,0.612984657287598,32.7441596984863,-0.165257200598717,50.189998626709,0.0,0.0965886190533638,36.2423324584961,0.219339579343796,0.0,37.762939453125,4.47258996963501,1.0,0.0,2.24000000953674,0.5
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,12.3475112915039,0.0,1.4627867937088,1.80055010318756,0.0,0.145718693733215,2.77381730079651,5.08245897293091,0.504551112651825,3.0,0.205950379371643,0.0,2.40399289131165,0.0,-0.385308176279068,53.2398338317871,0.0,0.333333343267441,3.30192732810974,1.7229015827179,0.768239140510559,0.310848027467728,36.0421905517578,5.65685415267944,336.079986572266,0.954301357269287,50.1037330627441,-0.241101905703545,69.5899963378906,1.48600459098816,0.0793735086917877,57.1789360046387,-0.0259905904531479,1.0,49.269718170166,5.55765581130981,0.0,1.5,3.49519896507263,0.0
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,13.2579307556152,0.0,2.69251680374146,3.33321189880371,0.0,0.411673933267593,2.97250461578369,4.49834871292114,0.416964501142502,2.0,0.131445854902267,0.0,3.18651390075684,2.0,-0.359250247478485,50.4519729614258,0.0,3.30192732810974,0.333333343267441,2.41595697402954,0.857017993927002,0.250029951334,37.1067924499512,5.65685415267944,682.090026855469,1.37274444103241,77.688591003418,0.0220525972545147,74.3000030517578,1.56827390193939,0.0402003787457943,52.1278686523438,-0.319171071052551,0.0,61.1453018188477,6.18549346923828,0.0,0.0,4.79500532150269,0.5
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,6.77350282669067,0.0,0.16666667163372,0.333333343267441,0.0,0.0277777779847383,0.38490018248558,1.88091146945953,0.0,0.0,0.117851130664349,0.0,1.26120591163635,0.0,0.0,12.0,0.0,15.6903028488159,1.0,0.829344630241394,0.727493643760681,0.0,13.0,9.4902057647705,397.0,0.320750147104263,16.0,0.0,0.0,0.0,0.0320750139653683,14.0,0.0,0.0,10.0,4.296875,0.0,0.0,2.25,0.0
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,12.6832818984985,0.0,1.2711638212204,2.16865420341492,0.0,0.344117164611816,2.61526226997375,4.74743032455444,0.269040733575821,4.0,0.319444447755814,0.0,3.12286019325256,2.0,-0.0588252022862434,57.5277061462402,0.0,4.67853116989136,4.86291837692261,2.29146075248718,0.950754046440125,-0.0105730900540948,36.2593193054199,12.8784227371216,334.070007324219,1.36948323249817,54.3958778381348,-0.0523757971823215,42.5200004577637,0.0,0.144516557455063,71.5430374145508,-0.0357447862625122,0.0,63.2122230529785,5.78000020980835,0.0,0.0,3.19113564491272,0.5
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,3.20710682868958,0.0,0.0625,0.288675129413605,0.144337564706802,0.0,0.0754441767930984,0.566941738128662,0.143685355782509,0.0,0.0,1.88988161087036,0.309359222650528,0.0,-0.117957346141338,7.43995237350464,0.0441941730678082,0.0,0.0,0.0441941730678082,0.510035157203674,0.0580769814550877,7.19091415405273,0.5,114.040000915527,0.0,8.77232265472412,-0.0119623141363263,59.939998626709,0.0,0.0,2.52617335319519,0.0,0.0,0.0,1.63265311717987,0.0,0.0,0.979591846466064,0.0
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,14.5752172470093,0.63245552778244,0.768739402294159,1.56160545349121,0.0,0.153112486004829,1.55912888050079,4.0768575668335,0.47928249835968,0.0,0.24753525853157,0.0,2.85160541534424,2.0,-0.287081509828568,26.6833953857422,0.0,9.75809478759766,7.93769073486328,1.75979053974152,0.820362150669098,0.0442177765071392,26.8269233703613,15.8459873199463,1752.0400390625,0.862528026103973,37.1551361083984,0.105088397860527,46.6100006103516,8.3903112411499,0.081551268696785,41.9304084777832,-0.207697778940201,0.0,42.9856605529785,9.62975788116455,0.0,0.0,5.25,0.200000002980232
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,14.1458425521851,0.0,1.81046080589294,2.66697072982788,0.0,0.152476251125336,1.69068372249603,3.91461849212646,0.344526380300522,0.0,0.217914864420891,0.0,3.3371479511261,1.0,-0.317677438259125,28.9821853637695,0.0,6.94562911987305,2.38110160827637,2.27676701545715,0.791184365749359,0.348924964666367,27.0011444091797,6.86852598190308,1605.05004882812,1.34954237937927,41.3305969238281,-0.321390956640244,,5.34176588058472,0.0980376005172729,41.669361114502,0.138178169727325,0.0,52.1485710144043,7.05078125,0.0,0.0,4.48753452301025,0.0
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,12.2077178955078,1.85314404964447,0.583911240100861,1.71404576301575,0.0,0.106562986969948,1.36288523674011,3.01976370811462,0.790020704269409,1.0,0.0,0.0,1.50707244873047,2.0,-0.699491560459137,35.5955009460449,0.0,0.5,2.38110160827637,0.703836143016815,0.640239417552948,0.554194211959839,30.5196666717529,2.0800838470459,990.080017089844,0.260260671377182,38.3351058959961,-0.275440156459808,74.879997253418,4.07289791107178,0.0,44.899040222168,0.0548286810517311,1.0,40.577320098877,8.22684288024902,0.0,1.5,5.26748991012573,0.16666667163372
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,7.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,1.43566012382507,0.115718580782413,,0.0,0.0,0.70710676908493,,0.00488941185176373,16.8178520202637,0.0,1.65096366405487,1.65096366405487,0.364276707172394,0.554322719573975,-0.00726375402882695,15.5462341308594,5.85380077362061,205.059997558594,0.213388353586197,21.5420475006104,-0.00685753207653761,68.2799987792969,1.5,0.0,21.4876613616943,-0.0708917006850243,,18.0132789611816,4.48148155212402,,0.0,2.72108840942383,1.44224953651428
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,10.9562530517578,0.81649661064148,1.01448941230774,2.06008291244507,0.0680413842201233,0.0951062366366386,1.50785207748413,3.0411159992218,0.511789619922638,2.0,0.773125171661377,0.0,2.11012005805969,2.0,-0.339242994785309,36.1089019775391,0.0228217728435993,1.79389321804047,3.78929138183594,1.15123641490936,0.890839517116547,0.205278247594833,24.7303981781006,8.26637077331543,478.059997558594,0.687051653862,41.0687408447266,-0.179456248879433,,2.28830480575562,0.161493748426437,42.2349891662598,0.167134791612625,0.0,46.5964393615723,5.17479181289673,0.0,0.0,2.65927982330322,0.25
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,7.9423942565918,1.26491105556488,0.227670907974243,0.743570029735565,0.0,0.0448895953595638,0.529799103736877,1.73768270015717,0.562051951885223,0.0,0.096225045621395,0.0,1.05902874469757,2.0,-0.391043871641159,17.0978755950928,0.0,3.96540641784668,3.96540641784668,0.636608183383942,0.740261197090149,0.231138527393341,15.9925518035889,6.87156677246094,394.040008544922,0.255171269178391,20.8773059844971,-0.0625985562801361,52.5999984741211,2.41710042953491,0.0277777779847383,23.3209190368652,-0.306934177875519,0.0,21.9851036071777,5.77777767181396,0.0,0.200000002980232,2.99432897567749,0.200000002980232
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,14.8477916717529,0.94494080543518,1.77415037155151,2.5618588924408,0.560343742370605,0.28924697637558,2.71335363388062,5.32120132446289,0.584840416908264,0.0,1.81203305721283,0.0,3.65830731391907,3.0,-0.402944058179855,27.4578647613525,0.435180127620697,4.20253658294678,8.0873851776123,2.60080742835999,0.751234650611877,0.391086637973785,28.1590156555176,12.2891416549683,2049.05004882812,1.26147377490997,41.0956039428711,-0.524561107158661,,6.70091533660889,0.746890723705292,42.4799346923828,0.385595083236694,0.0,41.3605308532715,6.95749998092651,0.0,0.0,3.48559665679932,0.57235711812973
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,12.1850347518921,1.26491105556488,0.227670907974243,0.743570029735565,0.0,0.0448895953595638,0.505391359329224,2.82898664474487,0.545336365699768,,0.096225045621395,0.0,1.61302578449249,,-0.363818198442459,23.0978755950928,0.0,10.3424243927002,3.96540641784668,0.969862282276154,0.629424393177032,0.193818584084511,21.9925518035889,11.9466505050659,1384.0400390625,0.51934140920639,27.5414905548096,-0.032525472342968,52.5999984741211,1.24957597255707,0.0277777779847383,29.9851036071777,-0.324566423892975,,31.3134708404541,10.6875,,0.200000002980232,6.54934597015381,0.200000002980232
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,5.96410179138184,0.0,0.38490018248558,0.5,0.0,0.096225045621395,0.636894524097443,1.46623921394348,0.00105927919503301,,0.0589255653321743,0.0,0.837939083576202,,-0.000127162595163099,9.0,0.0,6.08364343643188,1.0,0.478822350502014,0.844657778739929,-0.000321628234814852,9.0,4.74510288238525,369.0,0.165337100625038,11.0,-7.63912903494202e-05,0.0,2.82842707633972,0.0185185186564922,9.0,-4.38154120274703e-06,,5.0,3.23966932296753,,0.0,2.0,0.0
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,16.0133018493652,0.666666686534882,2.71467137336731,1.8616201877594,0.0641500279307365,0.129439666867256,4.62140369415283,9.11801624298096,0.660801112651825,1.0,0.61687445640564,0.0,8.16128063201904,2.0,-0.436413943767548,52.0765380859375,0.0279508493840694,4.79883480072021,5.67623996734619,5.38505029678345,0.6833536028862,0.348392695188522,46.0888442993164,10.4794273376465,1175.08996582031,3.0725269317627,64.5331802368164,-0.323000848293304,,1.4485410451889,0.149724587798119,70.0726699829102,0.0578402876853943,1.0,77.1226654052734,8.39273357391357,0.0,0.5,4.15879011154175,0.25
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,9.11668109893799,0.0,0.764585077762604,1.15470051765442,0.0,0.384815126657486,2.30384564399719,3.44343066215515,0.226349651813507,,0.222222223877907,0.0,1.72171533107758,,-0.00179769203532487,51.3382377624512,0.0,0.0,9.1254653930664,0.860857665538788,0.396095722913742,-0.111216224730015,22.0907783508301,0.0,37.060001373291,0.383553832769394,38.1815567016602,-0.0553342513740063,20.2299995422363,0.0,0.0955731347203255,77.8965454101562,-4.31625630881172e-06,,58.8057632446289,3.3950617313385,,0.0,1.5625,0.0
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,15.9834108352661,0.5,0.446607679128647,1.04676640033722,0.0,0.0318100564181805,0.696404218673706,4.68397998809814,0.371731102466583,1.0,0.214363172650337,1.0,3.18412828445435,1.0,-0.22589910030365,41.1094207763672,0.0,15.3729782104492,4.30178546905518,2.14270162582397,0.934870839118958,0.0709676966071129,32.9799423217773,13.3140439987183,1801.06005859375,1.32538497447968,45.446174621582,-0.0253239423036575,,0.434940010309219,0.0455132834613323,42.7784309387207,0.0204473026096821,0.0,44.2700233459473,12.3984375,0.0,0.0,8.04432106018066,0.0
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,12.2967262268066,0.333333343267441,0.496786832809448,1.06423509120941,0.0,0.0889354944229126,1.15595817565918,3.47625875473022,0.351166874170303,0.0,0.251375645399094,0.0,2.33170771598816,1.0,-0.18556934595108,21.9089260101318,0.0,9.66308879852295,4.50879764556885,1.35410368442535,0.814818501472473,-0.0768917500972748,22.4948310852051,14.1664810180664,1384.03002929688,0.606803238391876,30.7124824523926,0.173260554671288,29.5400009155273,3.60365414619446,0.0675251036882401,34.4866714477539,-0.0799171626567841,0.0,29.8229217529297,7.85204076766968,0.0,0.0,4.02337455749512,0.0
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,16.1613292694092,0.458566069602966,0.710176825523376,1.49379348754883,0.0,0.0883537232875824,1.4532151222229,4.69231748580933,0.711455285549164,1.0,0.325880169868469,0.0,3.0910267829895,1.0,-0.409012377262115,38.1706161499023,0.0,15.5708599090576,6.64349460601807,2.1231734752655,0.810360252857208,-0.0707837417721748,33.7749366760254,23.84543800354,1899.06005859375,1.13411295413971,46.2801399230957,0.278423577547073,,2.85837030410767,0.0998776853084564,49.722240447998,-0.245933249592781,0.0,44.6050262451172,10.6837606430054,0.0,0.434126824140549,5.75778532028198,0.0
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,12.8283252716064,0.200000002980232,0.613974988460541,1.09599566459656,0.0,0.135511517524719,1.34450352191925,3.4034059047699,0.434747338294983,1.0,0.155437618494034,0.0,2.44951915740967,1.0,-0.221941351890564,28.6216793060303,0.0,4.37048530578613,4.88359355926514,1.62706816196442,0.675000190734863,-0.0808344781398773,22.446569442749,11.2832078933716,1339.0400390625,0.77486264705658,29.0003128051758,0.173467963933945,29.5400009155273,6.07466793060303,0.0518248938024044,37.5887413024902,-0.14359675347805,0.0,39.3945808410645,8.32320022583008,0.0,0.0,4.23140478134155,0.0
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,11.5772085189819,1.5,3.33353495597839,2.49692630767822,0.0,1.32844984531403,5.41833448410034,4.15257549285889,0.739598512649536,2.0,0.0,0.0,1.05312252044678,1.0,-0.663879036903381,123.689979553223,0.0,0.0,0.0,0.728197395801544,0.75237900018692,0.540416538715363,37.9461097717285,0.0,205.089996337891,0.27329483628273,95.7728805541992,-0.281187504529953,54.5699996948242,0.5,0.0,131.981796264648,-0.161739096045494,1.0,65.9625015258789,4.48148155212402,0.0,1.5,4.15224933624268,0.0
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,17.2459125518799,0.534522473812103,1.84618031978607,2.70853662490845,0.496193736791611,0.225947737693787,2.49684023857117,5.13575649261475,0.631684482097626,2.0,1.40459990501404,0.0,3.31092739105225,1.0,-0.288121998310089,48.6109466552734,0.407229274511337,10.2044124603271,9.42908191680908,2.31452298164368,0.898213744163513,-0.061634935438633,37.3119049072266,19.6294040679932,1589.06994628906,1.10724103450775,58.3771896362305,0.16561795771122,59.3199996948242,3.86244177818298,0.640931010246277,52.5467910766602,-0.136566579341888,0.0,55.7862701416016,10.0799999237061,0.0,0.200000002980232,5.82579278945923,0.0
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,12.8896455764771,0.0,0.995753526687622,2.06331372261047,0.078567422926426,0.0752226859331131,1.27205157279968,3.12200856208801,0.574943542480469,2.0,0.603152692317963,0.0,2.39520812034607,2.0,-0.414250105619431,39.8288803100586,0.0353553406894207,1.98270320892334,6.05824279785156,1.28845059871674,0.90858119726181,0.399855703115463,28.2292327880859,9.84980869293213,805.080017089844,0.822535634040833,44.6234588623047,-0.441376090049744,,2.97564768791199,0.145135462284088,44.5125389099121,0.21503446996212,0.0,56.1704788208008,7.05078125,1.0,0.0,4.05000019073486,0.696238338947296
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,13.7544717788696,0.0,1.44108521938324,1.91957592964172,0.0,0.0577350258827209,1.90711963176727,4.55974721908569,0.543546617031097,0.0,0.155437618494034,0.5,3.38412761688232,0.0,-0.45906063914299,33.8215484619141,0.0,0.646330416202545,2.94168281555176,1.54264938831329,0.699872076511383,0.413914769887924,33.8517189025879,3.08086538314819,1258.06994628906,0.986797273159027,43.4697799682617,-0.362432897090912,95.370002746582,5.53954696655273,0.0286596473306417,41.4071273803711,0.218080326914787,1.0,41.7638168334961,7.69526624679565,0.0,1.5,5.47919130325317,0.0
-InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,6.29649066925049,0.0,0.216596737504005,1.76478433609009,0.0,0.0,0.370999544858932,2.16354775428772,0.285632908344269,0.0,0.0721687823534012,0.0,1.64193844795227,2.0,-0.250372052192688,23.4749336242676,0.0,6.08364343643188,0.0,1.13808786869049,0.800820112228394,0.156504809856415,20.9488468170166,3.04182171821594,397.059997558594,0.371736943721771,20.9859600067139,-0.0299727711826563,77.6100006103516,0.0,0.0510310381650925,14.6682167053223,-0.0174537599086761,0.0,14.4983072280884,4.88888883590698,0.0,0.0,5.32544374465942,1.5
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,11.0003433227539,0.0,3.39741611480713,1.13090085983276,0.0,0.0,5.49251508712769,8.20757389068604,0.152647241950035,0.0,0.0721687823534012,0.0,5.65989065170288,0.0,-0.083590880036354,32.6803894042969,0.0,7.15874099731445,0.0,3.38220000267029,0.849363029003143,0.0125428251922131,31.7858638763428,3.44160127639771,659.039978027344,1.82041966915131,41.3203964233398,-0.0109102427959442,76.4300003051758,0.447213590145111,0.039283711463213,34.0891990661621,0.00173615640960634,1.0,27.1707897186279,5.77777767181396,0.0,0.0,3.96000003814697,0.0
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,9.82838535308838,0.25,0.379690766334534,0.811611413955688,0.0,0.0931186228990555,0.94354808330536,3.29184412956238,0.322891980409622,0.0,0.203614637255669,0.0,2.21097350120544,0.0,-0.164527058601379,24.036678314209,0.0,6.45515155792236,3.14734530448914,1.46519470214844,,-0.0672471523284912,21.6682167053223,8.00344467163086,660.039978027344,0.568450570106506,29.3897457122803,0.0325915552675724,,1.70914804935455,0.10809437930584,31.3908805847168,0.109154462814331,0.0,21.8246440887451,6.07438039779663,1.0,0.0,3.49519896507263,0.0
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,14.9495706558228,0.0,0.95981878042221,1.97935700416565,0.0,0.193468108773232,2.15444278717041,5.49305438995361,0.659746408462524,0.0,0.775881409645081,0.0,3.94646501541138,2.0,-0.242021694779396,30.9054145812988,0.0,10.8488063812256,10.7566661834717,2.84948754310608,0.820107638835907,-0.129058614373207,32.0737266540527,20.277099609375,2159.07006835938,1.86750531196594,45.2606315612793,-0.146106049418449,,0.897316217422485,0.357806622982025,53.0220603942871,0.288331657648087,0.0,52.8895721435547,7.78799343109131,1.0,0.0,3.80580282211304,0.94494080543518
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,8.96549510955811,0.0,0.381720691919327,0.605498850345612,0.0,0.104056939482689,1.10406935214996,3.91961240768433,0.162430375814438,0.0,0.371211022138596,0.0,3.16491675376892,0.0,-0.0821050181984901,14.7199764251709,0.0,14.8473701477051,1.0,2.56391787528992,0.740889847278595,-0.0609587766230106,16.9971122741699,8.50282955169678,1114.02001953125,1.51187324523926,23.3294811248779,0.0812335163354874,,0.0,0.205669313669205,23.0247287750244,-0.0232678279280663,0.0,16.6647415161133,3.86776852607727,0.0,0.0,1.64828300476074,0.0
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,15.3877849578857,0.81649661064148,1.32889437675476,2.07462286949158,0.0,0.145252838730812,1.93664383888245,4.21947526931763,0.402813315391541,0.0,0.25,0.0,2.61257028579712,1.0,-0.179166406393051,110.83959197998,0.0,8.69190216064453,3.91424512863159,1.94318199157715,0.730208575725555,-0.100788466632366,35.6337203979492,15.5898456573486,1059.05004882812,1.28193199634552,58.7098159790039,0.129028648138046,46.5299987792969,2.92173647880554,0.136886715888977,63.1484680175781,0.0135192386806011,0.0,51.2867317199707,7.71349859237671,1.0,0.0,4.30839014053345,0.333333343267441
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,8.69799613952637,2.42946577072144,0.348629206418991,1.50412690639496,0.0,0.0,0.552688717842102,1.57733941078186,0.831988573074341,0.0,0.0,0.0,0.75281822681427,2.0,-0.763272225856781,24.2972278594971,0.0,0.0,0.5,0.340150713920593,0.761939764022827,0.666885256767273,24.7335586547852,2.0,494.070007324219,0.0879847630858421,28.4861698150635,-0.412969946861267,80.870002746582,2.42946577072144,0.0,24.47487449646,0.215046420693398,1.0,20.7845134735107,6.47750854492188,0.0,1.85314404964447,5.48096895217896,0.16666667163372
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,12.8791284561157,0.5,0.155502110719681,0.81649661064148,0.0,0.0,0.109956599771976,3.191890001297,0.376236647367477,0.0,0.0,0.0,2.08023023605347,1.0,-0.257107794284821,22.6289024353027,0.0,19.1782283782959,0.0666666701436043,1.3459450006485,0.86368876695633,0.106714904308319,20.6610164642334,3.66455483436584,2120.05004882812,0.863338470458984,23.0168952941895,-0.029239559546113,88.1999969482422,0.5,0.0,18.1627388000488,-0.0077746300958097,0.0,17.1627388000488,15.3900003433228,0.0,0.0,19.0588226318359,0.0
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,14.025710105896,0.70710676908493,1.81525766849518,2.4996120929718,0.574761152267456,0.311660498380661,2.77576041221619,4.71444368362427,0.415267020463943,0.0,1.58842551708221,0.0,3.07025861740112,2.0,-0.191579267382622,24.3234062194824,0.458260327577591,1.44224953651428,9.35554885864258,1.94815766811371,0.833785891532898,0.0566780343651772,24.3283672332764,9.47784423828125,1747.03002929688,0.93906831741333,34.7670211791992,-0.150567620992661,43.3699989318848,10.9791650772095,0.697323858737946,34.6530113220215,0.108615897595882,0.0,35.4274826049805,6.85714292526245,0.0,0.0,3.75308632850647,0.16666667163372
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,14.9542226791382,0.825481832027435,0.572224676609039,2.59413981437683,0.0,0.0553561411798,0.878164649009705,3.49682211875916,0.888810396194458,0.0,0.218443363904953,0.0,2.00204133987427,1.0,-0.519438922405243,34.963996887207,0.0,8.97106170654297,3.43569183349609,1.24787724018097,0.754840075969696,0.0494445040822029,32.4023704528809,14.4580173492432,1602.07995605469,0.628140270709991,49.2327117919922,0.0263792183250189,57.6500015258789,2.03771543502808,0.0422228537499905,45.8591232299805,0.0218576788902283,0.0,39.268424987793,11.2534627914429,0.0,0.608220219612122,8.09951305389404,0.0
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,15.4249572753906,1.35477125644684,0.854319393634796,2.52571153640747,0.0,0.120112083852291,1.43145215511322,3.94491815567017,0.927502512931824,1.0,0.254045605659485,2.38110160827637,2.69532346725464,3.0,-0.677612900733948,46.9272727966309,0.0,3.80727863311768,5.50270652770996,1.61581027507782,0.859574496746063,0.595542311668396,42.0036354064941,9.51453399658203,1147.11999511719,0.833499372005463,56.650691986084,-0.673881828784943,,2.2487781047821,0.0666891485452652,60.8938331604004,0.336980193853378,0.0,70.6746368408203,10.6837606430054,1.0,0.090909093618393,6.77953815460205,1.42381393909454
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,14.7140941619873,1.35477125644684,0.838079810142517,2.52571153640747,0.0,0.114717841148376,1.44807934761047,3.98130059242249,0.958904266357422,0.0,0.254045605659485,3.63872194290161,2.70116305351257,3.0,-0.79074764251709,38.5745086669922,0.0,3.96540641784668,5.50270652770996,1.64937102794647,0.599923312664032,0.756403386592865,39.3842658996582,6.484206199646,1466.11999511719,0.816033720970154,51.8659400939941,-0.682878851890564,,4.031494140625,0.0766307339072227,56.3227310180664,0.253541797399521,0.0,61.3842811584473,9.97229957580566,1.0,0.090909093618393,6.26086950302124,1.42381393909454
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,8.03301525115967,0.0,0.227670907974243,0.469416111707687,0.0,0.0448895953595638,0.559204041957855,2.24942445755005,0.0859493538737297,0.0,0.251375645399094,0.0,1.58639764785767,0.0,-0.0323376543819904,14.7199764251709,0.0,11.5796747207642,2.38110160827637,1.0926661491394,0.767044842243195,-0.0379227101802826,15.498556137085,11.696270942688,659.02001953125,0.547699630260468,19.6647415161133,0.033585824072361,38.0499992370605,0.0,0.0697323083877563,19.8585433959961,-0.00319017819128931,0.0,15.664740562439,5.18559551239014,0.0,0.0,2.53439998626709,0.0
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,13.2544221878052,0.0,0.905696094036102,2.59698700904846,0.0,0.15186819434166,1.70571434497833,4.49364709854126,0.490348100662231,0.0,0.323965907096863,0.0,3.27712106704712,1.0,-0.250023633241653,29.640588760376,0.0,13.6788625717163,6.63197565078735,2.46219682693481,0.94398057460785,-0.0114829326048493,28.5760021209717,20.3938236236572,1384.05004882812,1.35810506343842,45.2480430603027,-0.0509561449289322,,1.54308187961578,0.138195022940636,44.3176345825195,0.158872187137604,0.0,43.0372848510742,7.70914125442505,0.0,0.0,4.41145849227905,0.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,13.0192022323608,0.81649661064148,0.66884708404541,2.75293874740601,0.0,0.100262925028801,1.14801645278931,3.21019530296326,0.622854709625244,1.0,0.285683363676071,0.0,2.08590865135193,2.0,-0.285691052675247,39.6767501831055,0.0,5.48673915863037,4.7000994682312,1.3685896396637,0.906868696212769,-0.046412356197834,31.2985782623291,14.3522424697876,744.090026855469,0.679407715797424,50.2506294250488,0.0102788805961609,52.5999984741211,1.05623698234558,0.0795264393091202,51.5329284667969,0.0681882053613663,0.0,48.326343536377,8.58950614929199,0.0,0.25,5.49702548980713,0.5
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,8.89706134796143,0.666666686534882,0.564293265342712,1.28202176094055,0.0,0.112873218953609,1.00232315063477,2.13063788414001,0.544802665710449,3.0,0.205950379371643,0.0,1.20427596569061,1.0,-0.255913019180298,39.8216552734375,0.0,0.25,3.87917613983154,0.772702872753143,0.898237586021423,-0.126059740781784,21.5159511566162,4.59175682067871,142.070007324219,0.340672612190247,34.1896324157715,0.185315892100334,,0.0,0.0614824593067169,43.8817253112793,-0.128822922706604,0.0,32.6141510009766,5.18559551239014,1.0,0.0,3.59183669090271,0.5
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,5.96715831756592,1.70639371871948,0.335568726062775,0.992387473583221,0.078567422926426,0.0604817979037762,0.61109459400177,1.4760023355484,0.63394683599472,0.0,0.449220955371857,0.0,0.822777032852173,1.0,-0.168417930603027,16.6468143463135,0.0294627826660872,0.0,6.08364343643188,0.387654721736908,0.62569785118103,-0.218943372368813,14.3246440887451,2.00685381889343,268.059997558594,0.139851212501526,21.4274806976318,0.0723711773753166,,0.0,0.0584451928734779,24.3035507202148,-0.0212198682129383,0.0,15.3159589767456,3.80622839927673,4.0,0.0,1.85950410366058,2.35033822059631
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,5.24221324920654,0.0,0.20114566385746,0.705118358135223,0.0,0.0372324176132679,0.373803436756134,1.19119846820831,0.215010762214661,0.0,0.131445854902267,0.0,0.691772222518921,1.0,-0.104750737547874,11.9089260101318,0.0,3.96540641784668,2.38110160827637,0.355156183242798,0.586206912994385,0.0243179220706224,10.8303689956665,5.55315780639648,199.029998779297,0.104194834828377,14.7710237503052,-0.0614637583494186,63.3199996948242,0.0,0.0299263969063759,13.8269233703613,0.034843273460865,0.0,10.6014852523804,3.40828394889832,1.0,0.0,1.99111115932465,0.5
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,12.8761119842529,0.0,0.792937934398651,2.93109703063965,0.0,0.114049226045609,1.214390873909,3.48698663711548,0.4652219414711,0.0,0.309608340263367,0.0,2.42873668670654,4.0,-0.204799607396126,32.6839714050293,0.0,6.14874696731567,4.13085174560547,1.75879836082458,0.168978974223137,0.0224138014018536,29.7901458740234,12.1425800323486,1129.09997558594,1.10155487060547,44.4582748413086,0.0936954021453857,71.5199966430664,0.977589190006256,0.161929473280907,46.3630905151367,-0.0350714512169361,0.0,54.2169647216797,8.13148307800293,0.0,0.0,5.25,1.44224953651428
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,8.64113235473633,0.666666686534882,0.508093118667603,1.38796746730804,0.0,0.131667032837868,1.02563977241516,2.09870171546936,0.615800738334656,2.0,0.213518694043159,0.0,1.11214649677277,1.0,-0.265105962753296,34.9709358215332,0.0,0.0,6.53404712677002,0.595783889293671,0.764089107513428,-0.140970304608345,21.312183380127,2.14426136016846,190.080001831055,0.308638602495193,33.5544319152832,0.109528243541718,,0.0,0.0507496558129787,46.314998626709,-0.0290017742663622,0.0,34.1774024963379,5.36507940292358,1.0,0.0,3.22560000419617,0.5
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.0206446647644,0.0,0.285207271575928,0.577350258827209,0.0,0.0,0.329329013824463,1.12198138237,0.0410009883344173,,0.16666667163372,0.0,0.588768482208252,,-0.0123502882197499,16.0727424621582,0.0,3.30192732810974,0.333333343267441,0.440440118312836,0.609652638435364,-0.00201437715440989,10.1179227828979,5.65685415267944,140.020004272461,0.095069095492363,14.2358455657959,-0.0010634494246915,26.0200004577637,0.0,0.0475345477461815,11.2358455657959,-0.0180799681693316,,4.11792278289795,2.51999998092651,,0.0,1.79999995231628,0.0
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,11.1418514251709,0.0,3.21428561210632,0.666666686534882,0.0,10.3316326141357,16.2994041442871,6.42857122421265,0.0143147800117731,0.0,0.0,0.0,0.0,0.0,-0.00477159349247813,448.554656982422,0.0,0.0,1.0,0.0,0.651144683361053,-0.00715739000588655,43.2636795043945,0.0,5.03999996185303,0.0,265.541015625,0.00477159349247813,0.0,0.0,0.0,446.554656982422,0.0,0.0,0.0,2.22222232818604,0.0,0.0,3.0,0.0
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,8.89595317840576,0.81649661064148,0.613547742366791,1.19065701961517,0.185892507433891,0.141058772802353,1.10687875747681,2.53556561470032,0.46637150645256,0.0,0.92249447107315,0.0,1.56783843040466,1.0,-0.228901341557503,17.3234062194824,0.0883883461356163,5.69588470458984,1.65096366405487,0.912188827991486,0.871870398521423,-0.0797488838434219,17.6604595184326,5.84420585632324,690.030029296875,0.44832056760788,22.7670211791992,0.128975421190262,,1.94416129589081,0.216861382126808,23.2093982696533,-0.0559870675206184,0.0,19.6567363739014,4.47258996963501,0.0,0.333333343267441,2.24000000953674,0.0
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,17.6565856933594,0.0,1.87493407726288,3.92550897598267,0.0,0.637144446372986,4.17410087585449,7.00558853149414,0.846275269985199,0.0,0.660680532455444,0.0,5.48943710327148,3.0,-0.1579450070858,38.9157295227051,0.0,2.40685200691223,25.2554893493652,4.17581415176392,0.864234209060669,-0.084120087325573,38.321475982666,12.9168510437012,2372.10009765625,2.8578634262085,64.6975860595703,-0.253435164690018,181.619995117188,8.43919086456299,0.267828583717346,88.2319030761719,-0.0936982557177544,0.0,98.5991744995117,8.29369831085205,5.0,0.0,3.37035131454468,5.04098844528198
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,4.47081708908081,1.0,0.111803397536278,0.40824830532074,0.0,0.0,0.079056940972805,0.803438544273376,0.383322209119797,0.0,0.0,0.0,0.370425850152969,1.0,-0.331193804740906,13.9738206863403,0.0,0.0,0.0,0.0,,0.191814437508583,12.6378469467163,0.0,114.040000915527,0.0,9.23433876037598,-0.0394734553992748,70.0,0.0,0.0,5.24302339553833,-0.0128082726150751,0.0,2.66418385505676,3.20000004768372,1.0,0.0,5.33333349227905,0.5
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,9.11574077606201,0.0,0.223606795072556,0.402368932962418,0.0,0.0559016987681389,0.577858865261078,2.30688452720642,0.208221346139908,0.0,0.0,0.0,1.6610734462738,1.0,-0.177008062601089,19.2622108459473,0.0,3.58146524429321,0.0,1.05626559257507,0.791540503501892,0.14406281709671,15.1702184677124,2.12570738792419,768.030029296875,0.499101728200912,19.2254848480225,-0.0693128257989883,45.6100006103516,0.825481832027435,0.0,17.8344020843506,-0.00612780265510082,0.0,17.5020313262939,7.63888883590698,0.0,0.0,5.32544374465942,0.0
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,12.9179286956787,0.0,1.06794381141663,3.33808398246765,0.0,0.253803461790085,1.78220582008362,3.16128253936768,0.463155657052994,0.0,0.124002821743488,0.0,2.42342233657837,4.0,-0.196247428655624,31.6839733123779,0.0,0.5,6.35979080200195,1.3601850271225,0.835603833198547,0.00787213258445263,27.7901458740234,5.60793161392212,1015.09997558594,0.729861319065094,45.7906455993652,0.0899641513824463,71.5199966430664,7.77664518356323,0.0383675172924995,46.8645324707031,-0.0273882932960987,0.0,55.2169647216797,7.92000007629395,0.0,0.0,4.9886622428894,1.44224953651428
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,13.3656196594238,0.0,2.48497605323792,2.37293410301208,0.0,0.326477825641632,2.37673115730286,3.8926100730896,0.181655734777451,5.0,0.262891709804535,0.0,2.88878059387207,0.0,-0.0869998782873154,57.5637664794922,0.0,8.69190216064453,3.34162521362305,1.95020616054535,0.697299659252167,-0.0154476864263415,29.7586860656738,15.6241292953491,499.049987792969,1.02205514907837,65.800422668457,0.012772997841239,0.0,0.0,0.095069095492363,47.5173721313477,0.0449863858520985,0.0,55.3243217468262,6.18549346923828,0.0,0.0,3.98615908622742,0.0
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,9.42581939697266,0.0,0.855325043201447,1.97523474693298,0.0,0.233161211013794,1.65964698791504,3.21429538726807,0.341001242399216,0.0,0.303125232458115,0.0,2.48804807662964,3.0,-0.259424895048141,25.1711368560791,0.0,3.96540641784668,3.14734530448914,1.39613258838654,0.78154319524765,0.276938706636429,27.1703758239746,6.01872634887695,601.059997558594,0.823575437068939,36.074161529541,-0.261385858058929,,2.87443280220032,0.0994400382041931,41.2214813232422,0.0714824572205544,0.0,37.2580032348633,4.34911251068115,0.0,0.0,2.20415234565735,0.94494080543518
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,15.8600549697876,0.534522473812103,1.68096351623535,2.38108277320862,0.496193736791611,0.193447262048721,2.22246408462524,4.76929140090942,0.394652277231216,0.0,1.37706232070923,0.0,3.09532594680786,1.0,-0.227085039019585,28.3234062194824,0.407229274511337,13.4274263381958,5.31624794006348,2.11736416816711,0.872570931911469,0.0654188469052315,29.6604595184326,16.5227203369141,2266.03002929688,0.959482610225677,40.0991134643555,-0.0492792539298534,35.5299987792969,6.24484920501709,0.598720610141754,37.6530113220215,-0.0530009195208549,0.0,36.9851036071777,9.0,0.0,0.200000002980232,5.51770114898682,0.0
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,7.6894268989563,0.5,0.249712124466896,0.826132595539093,0.096225045621395,0.020833333954215,0.483388423919678,1.9336199760437,0.402431428432465,0.0,0.397697448730469,1.5,1.29321253299713,0.0,-0.397355079650879,16.6289024353027,0.0360843911767006,3.96540641784668,2.67269611358643,0.795491576194763,0.759437441825867,0.360863924026489,16.99338722229,5.61932992935181,494.049987792969,0.39181986451149,23.626106262207,-0.295625060796738,,0.970983564853668,0.0905647873878479,19.491943359375,0.218632310628891,0.0,15.878604888916,4.67999982833862,1.0,0.0,2.53439998626709,0.0
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,13.5314903259277,0.412740916013718,0.887907803058624,2.38962864875793,0.0,0.148494318127632,1.56691825389862,3.91054916381836,0.707091867923737,1.0,0.289266437292099,3.63872194290161,2.6632125377655,2.0,-0.598640203475952,41.7383232116699,0.0,3.96540641784668,4.09288930892944,1.45293772220612,0.934095621109009,0.618896842002869,37.339729309082,5.2049355506897,1094.10998535156,0.72405070066452,50.3307647705078,-0.718420326709747,0.0,2.71335864067078,0.0942388847470284,57.7764625549316,0.61362761259079,0.0,56.3707275390625,8.39273357391357,1.0,0.0,5.5,0.94494080543518
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,7.48732471466064,0.577350258827209,0.199535593390465,0.6910440325737,0.0,0.0138888889923692,0.327908039093018,1.54028749465942,0.326969474554062,0.0,0.131445854902267,0.0,0.875606000423431,1.0,-0.202349692583084,15.3234071731567,0.0,5.03405094146729,1.31037068367004,0.562857329845428,0.766338765621185,0.0776524692773819,14.3283681869507,8.10121250152588,469.029998779297,0.239338234066963,18.434928894043,-0.00718582887202501,46.5299987792969,0.552604734897614,0.0263114888221025,17.6567363739014,-0.00793563667684793,0.0,12.9925518035889,5.671875,1.0,0.0,3.70370364189148,0.16666667163372
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,4.27964496612549,0.0,1.4578629732132,2.0,0.0,0.0,0.0,0.0,0.222923904657364,3.0,0.0,0.0,0.0,0.0,-0.173871904611588,29.6403045654297,0.0,0.0,0.0,0.0,0.619650602340698,0.0624099485576153,10.4369974136353,0.0,4.03999996185303,0.0,40.1453018188477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,8.7849349975586,0.0,0.560337424278259,2.283522605896,0.0,0.080435648560524,0.73736035823822,1.80258059501648,0.468754917383194,0.0,0.100592233240604,0.0,0.967251718044281,0.0,-0.378765612840652,22.0005779266357,0.0,3.53277564048767,1.19055080413818,0.630167424678802,0.792429327964783,0.24727563560009,18.9083728790283,5.77497339248657,489.059997558594,0.270296722650528,31.0507774353027,-0.0835680961608887,35.8300018310547,1.65096366405487,0.0263114888221025,26.3179130554199,-0.103376008570194,0.0,21.8196353912354,5.55765581130981,1.0,0.0,4.42361116409302,0.0
-InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,38.215877532959,4.37325000762939,3.03833699226379,5.51196813583374,0.0833333358168602,0.569714188575745,6.34796667098999,14.5039873123169,2.0524959564209,0.0,1.32734656333923,0.0,10.5597095489502,1.0,-1.00763356685638,72.8425674438477,0.0416666679084301,14.503776550293,0.0,7.45288896560669,0.889391303062439,-0.0970097929239273,75.9702072143555,47.2979698181152,15818.1396484375,4.5650806427002,117.71736907959,-0.178734108805656,,26.5580558776855,0.504789769649506,141.58723449707,0.344570219516754,0.0,145.250183105469,21.1072673797607,3.0,6.05961799621582,10.6835670471191,0.638092994689941
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,10.4726762771606,0.5,1.09599328041077,0.926776707172394,0.0,0.0,1.8405876159668,5.16705656051636,0.286580353975296,0.0,0.0,0.0,3.89250564575195,1.0,-0.242748066782951,32.4548568725586,0.0,2.89720273017883,0.0,2.96262621879578,0.714299917221069,0.2088283598423,32.3120613098145,0.0,805.049987792969,1.43813097476959,39.5359992980957,-0.118126168847084,86.7099990844727,0.0,0.0,30.4156894683838,-0.00190092669799924,1.0,25.4972801208496,7.40816307067871,0.0,0.0,6.12244892120361,0.0
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,9.32060432434082,0.0,0.55030745267868,1.94868838787079,0.201184466481209,0.104725830256939,1.15677285194397,3.23851728439331,0.61980938911438,0.0,0.789246201515198,0.0,2.42321848869324,0.0,-0.47565495967865,23.2730026245117,0.10416666418314,4.87876176834106,5.67623996734619,1.42742276191711,0.840407490730286,0.274719446897507,22.9904937744141,12.2839937210083,594.059997558594,0.812174081802368,38.5317687988281,-0.10408503562212,,0.0,0.162817075848579,31.6523418426514,0.0108337011188269,0.0,31.0123291015625,4.83555555343628,0.0,0.5,2.40000009536743,0.0
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,7.10682487487793,0.70710676908493,0.587174296379089,1.33502495288849,0.0,0.0,1.01645171642303,2.13226652145386,0.417277187108994,0.0,0.0,0.0,1.02398812770844,1.0,-0.369916975498199,24.4615612030029,0.0,0.0,0.0,0.354670852422714,0.708232641220093,0.349547892808914,24.2630100250244,0.0,271.059997558594,0.0,26.8959255218506,-0.282145082950592,94.0,1.19055080413818,0.0,20.346492767334,0.11801590025425,1.0,15.4393062591553,4.0,1.0,0.0,3.70247936248779,0.25
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,12.2593088150024,0.730296730995178,0.727733850479126,3.05568814277649,0.0,0.116858467459679,1.24337410926819,3.17750811576843,0.671149611473083,1.0,0.276854544878006,0.0,2.01516962051392,3.0,-0.316678464412689,40.4512176513672,0.0,4.52188587188721,6.48384094238281,1.30798602104187,0.93472146987915,0.0776693597435951,31.2985782623291,14.4383792877197,472.100006103516,0.613401293754578,51.6930084228516,0.0330509319901466,80.6699981689453,0.0,0.0817336365580559,52.8098297119141,-0.3865966796875,0.0,49.9362373352051,8.13148307800293,1.0,0.0,5.25,1.62865054607391
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,8.3441276550293,0.5,0.255252510309219,0.75809121131897,0.0,0.0410666055977345,0.570337891578674,2.14216327667236,0.27905410528183,,0.251375645399094,0.0,1.42868208885193,0.0,-0.258491635322571,16.9089260101318,0.0,8.73702907562256,3.14734530448914,0.969816863536835,0.791488230228424,0.199997544288635,17.3286457061768,11.1401453018188,519.030029296875,0.464180260896683,23.5455856323242,-0.0879223123192787,41.8199996948242,1.01626551151276,0.0675251036882401,23.1587371826172,0.00060497474623844,,18.9928302764893,5.36507940292358,1.0,0.0,2.76543211936951,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,4.5206446647644,0.0,0.188982233405113,0.288675129413605,0.0,0.0,0.218217894434929,0.985086858272552,0.0253398139029741,,0.102062076330185,0.0,0.560145676136017,,-0.00822960771620274,14.7127532958984,0.0,6.08364343643188,0.0,0.31843826174736,0.437964081764221,-0.0041178073734045,8.95173740386963,3.04182171821594,102.01000213623,0.0727392956614494,11.9034748077393,-0.000310150673612952,0.0,0.0,0.0363696478307247,8.90347480773926,-1.23409672596608e-05,,2.95173740386963,2.34375,,0.0,1.5,0.0
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,17.6223011016846,0.0,2.44885730743408,2.95213150978088,0.0833333358168602,1.02234101295471,6.48212814331055,10.211859703064,0.267301738262177,0.0,0.976046919822693,0.0,8.7630443572998,1.0,-0.116824418306351,29.3234062194824,0.0833333358168602,13.497633934021,7.27739477157593,7.03657674789429,0.811223030090332,-0.0112868472933769,30.9962768554688,25.3226547241211,4198.02978515625,5.27171230316162,49.1028366088867,-0.00525162275880575,57.5299987792969,6.02293872833252,0.94347369670868,54.328369140625,-0.000274349440587685,0.0,49.328369140625,7.35626983642578,2.0,0.0,3.33615493774414,0.409913837909698
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,15.9787864685059,0.908560276031494,0.675431251525879,1.50066709518433,0.117851130664349,0.0734880417585373,1.32937717437744,4.47845315933228,0.705131709575653,1.0,0.441747069358826,0.0,2.99605178833008,1.0,-0.448169529438019,38.8905944824219,0.0645497217774391,12.3567848205566,3.24218940734863,1.93850481510162,0.953469157218933,0.0666452944278717,34.6886711120605,16.3070964813232,1899.07995605469,1.08461558818817,48.3285636901855,0.138980746269226,,2.05043816566467,0.145061954855919,50.1582832336426,-0.152998298406601,0.0,45.8195114135742,10.6837606430054,0.0,0.669432938098907,5.75778532028198,0.0
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,8.82214546203613,1.63299322128296,2.16845107078552,2.31294894218445,0.0,0.377528458833694,2.17930173873901,2.31156826019287,0.704494714736938,3.0,0.0,0.0,1.21872746944427,1.0,-0.361801147460938,43.8865509033203,0.0,0.0,0.0,0.538121998310089,0.644509434700012,0.00805314723402262,26.7360820770264,0.0,229.080001831055,0.0,56.8170166015625,-0.225631818175316,65.5699996948242,0.666666686534882,0.0,51.2801818847656,0.352173954248428,1.0,41.0520553588867,3.80622839927673,1.0,0.5,2.77777767181396,0.333333343267441
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,12.1523876190186,0.577350258827209,0.34454944729805,1.10490465164185,0.078567422926426,0.0646115019917488,0.781716525554657,3.08841872215271,0.563475012779236,0.0,0.509192645549774,0.94494080543518,2.01892852783203,0.0,-0.564393401145935,24.7633590698242,0.0322748608887196,5.97891187667847,4.17979383468628,1.29169356822968,0.607832610607147,0.566846787929535,24.8240356445312,9.36579990386963,1344.06994628906,0.744679570198059,34.2592124938965,-0.520853102207184,40.4599990844727,1.78482556343079,0.12275443226099,34.4853324890137,0.440394252538681,0.0,36.3665313720703,8.58501815795898,2.0,0.0,4.48753452301025,0.16666667163372
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,12.7255487442017,0.0,0.588813781738281,2.72697305679321,0.0,0.114049226045609,1.13761103153229,3.12361669540405,0.516446053981781,1.0,0.124002821743488,0.0,2.28157877922058,4.0,-0.220529720187187,39.3967247009277,0.0,4.84461307525635,3.53277564048767,1.5752956867218,0.197015464305878,-0.0224957801401615,29.7418823242188,8.86262512207031,790.109985351562,0.927684962749481,45.4100112915039,0.163731664419174,71.5199966430664,0.777652323246002,0.0383675172924995,47.4729919433594,-0.0129569862037897,0.0,56.1204414367676,8.90909099578857,0.0,0.0,5.5,1.44224953651428
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,6.73205089569092,0.0,0.516346037387848,0.942809045314789,0.0,0.131445854902267,1.01162731647491,1.88237142562866,0.0189050417393446,0.0,0.222222223877907,0.0,0.982852399349213,0.0,-0.00777870789170265,10.3599882125854,0.0,0.333333343267441,3.30192732810974,0.630813658237457,0.509381771087646,-0.00169519090559334,10.1661853790283,5.65685415267944,439.010009765625,0.205973982810974,14.3323707580566,0.000671955232974142,26.0200004577637,5.42161178588867,0.0745281279087067,13.498556137085,0.0014538960531354,0.0,6.33237028121948,2.93877553939819,0.0,0.0,1.75,0.0
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,3.52371573448181,0.0,0.647939085960388,2.0,0.0,0.0,0.0,0.0,0.274052321910858,2.0,0.0,0.0,0.0,0.0,-0.213030725717545,23.4295959472656,0.0,0.0,0.0,0.0,0.604462027549744,0.0760045647621155,9.06704521179199,0.0,4.03999996185303,0.0,29.8908538818359,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,12.960280418396,0.0,0.821686208248138,1.52712869644165,0.0,0.213764876127243,1.76092565059662,4.08555698394775,0.293274015188217,2.0,0.301031023263931,0.5,2.80778479576111,0.0,-0.160541728138924,38.9199523925781,0.0,14.0052347183228,3.5395290851593,1.93493592739105,0.619110703468323,0.104362353682518,28.9003086090088,18.0313930511475,834.049987792969,1.02913534641266,43.4955825805664,-0.178412735462189,,0.0,0.100394360721111,50.4159812927246,0.157623410224915,0.0,51.8389778137207,7.2664361000061,1.0,0.0,3.44047069549561,0.0
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,10.1212186813354,0.333333343267441,1.33302557468414,1.78617906570435,0.0833333358168602,0.190184742212296,1.69994032382965,3.02722191810608,0.305003017187119,1.0,0.603056311607361,0.0,1.79151511192322,1.0,-0.0886966586112976,25.6216793060303,0.0322748608887196,5.51854038238525,1.31037068367004,1.13378620147705,0.828393161296844,-0.0664209350943565,20.5017585754395,7.22055578231812,721.039978027344,0.570277631282806,31.2838649749756,-0.0134287076070905,,1.53261888027191,0.176137447357178,32.6190643310547,0.0121469367295504,0.0,19.72265625,4.7039999961853,0.0,0.0,2.6514048576355,0.0
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,14.6900577545166,0.0,1.22196161746979,2.31368446350098,0.19245009124279,0.324476182460785,2.77030611038208,6.15674209594727,0.658609807491302,0.0,1.42468857765198,0.0,4.78015518188477,2.0,-0.23750464618206,30.9054145812988,0.149071201682091,6.56171941757202,13.5745048522949,3.37702131271362,0.84223347902298,-0.124323338270187,33.0737266540527,23.052490234375,2054.07006835938,2.20120310783386,49.426815032959,-0.154291987419128,,1.60201346874237,0.755220532417297,52.0220603942871,0.286051571369171,0.0,52.8895721435547,6.51878690719604,1.0,0.0,2.9512140750885,0.94494080543518
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,11.3226308822632,0.0,0.534113764762878,0.990399062633514,0.078567422926426,0.166297644376755,1.39080572128296,3.7508020401001,0.121351160109043,0.0,0.532351434230804,0.0,2.5759642124176,0.0,-0.0363325290381908,19.7199764251709,0.0333333350718021,14.4383573532104,2.94168281555176,1.72290027141571,0.903376519680023,-0.0586581453680992,22.0247287750244,14.3306255340576,1179.02001953125,0.924260079860687,30.3294811248779,0.0335275791585445,,2.74635624885559,0.181379377841949,29.9971122741699,0.00127324962522835,0.0,26.3294811248779,6.18549346923828,0.0,0.0,2.88000011444092,0.0
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,8.22705173492432,0.961124539375305,0.310001134872437,1.06622350215912,0.0,0.0427564010024071,0.530334234237671,1.74266445636749,0.463748753070831,0.0,0.198741674423218,0.0,1.00013327598572,1.0,-0.204763993620872,18.8723449707031,0.0,1.96925938129425,5.08567523956299,0.605089843273163,0.78443706035614,0.0160555709153414,16.9925518035889,7.43653535842896,519.049987792969,0.284876465797424,23.7632961273193,0.0289557874202728,86.9899978637695,0.831968307495117,0.0383675172924995,26.5340423583984,-0.219823092222214,0.0,20.0953884124756,5.91499996185303,3.0,0.0,3.5,1.43247032165527
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,10.3642416000366,0.825481832027435,1.09271574020386,1.63090085983276,0.0,0.0124225998297334,1.95733618736267,4.15885210037231,0.471293717622757,0.0,0.107038088142872,0.0,1.84313929080963,2.0,-0.375673890113831,32.0105018615723,0.0,3.30192732810974,0.333333343267441,1.06243455410004,0.958217203617096,0.346277505159378,31.4600963592529,5.65685415267944,436.079986572266,0.536446928977966,39.1643333435059,-0.249108284711838,103.730003356934,0.755928933620453,0.0237628296017647,34.4845085144043,0.012201658450067,1.0,26.6522636413574,6.07438039779663,0.0,1.5,4.07679986953735,0.5
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,13.8894453048706,0.825481832027435,0.728827059268951,2.7923846244812,0.0,0.0852368548512459,1.1477210521698,3.28975582122803,0.934381783008575,1.0,0.268025726079941,0.0,1.97649586200714,1.0,-0.534161746501923,40.6767501831055,0.0,4.55375957489014,5.04042720794678,1.22076666355133,0.855869352817535,0.020424934104085,32.3541069030762,12.6744508743286,921.090026855469,0.569334506988525,51.8040962219238,0.105499461293221,,2.70717000961304,0.0607335232198238,52.85302734375,-0.0931133553385735,0.0,43.4594535827637,9.27392292022705,0.0,0.608220219612122,6.28231477737427,0.0
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,12.1685667037964,1.06904494762421,0.775280058383942,1.46342706680298,0.0,0.323284298181534,2.17047929763794,3.74773645401001,0.691639840602875,4.0,0.190914839506149,0.0,2.35550689697266,2.0,-0.367120206356049,51.9488906860352,0.0,0.0,14.2036352157593,1.4594361782074,0.683030724525452,0.249956741929054,27.7995014190674,0.0,270.079986572266,0.593032777309418,44.4912033081055,-0.36782830953598,52.5999984741211,3.79042077064514,0.0864933356642723,75.1672744750977,-0.00243185204453766,0.0,89.1520309448242,6.43787002563477,0.0,0.142857149243355,2.96296286582947,0.142857149243355
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,6.06563568115234,0.0,0.262047737836838,0.6910440325737,0.0,0.0304290316998959,0.466365814208984,1.50112199783325,0.177816107869148,0.0,0.131445854902267,0.0,0.832553684711456,0.0,-0.0483549349009991,12.9089260101318,0.0,4.25141477584839,1.31037068367004,0.497930467128754,0.874161958694458,-0.0663744285702705,11.8303689956665,8.42163562774658,374.029998779297,0.210006877779961,15.494553565979,0.0383387245237827,66.4800033569336,0.0,0.0284601077437401,15.0480194091797,0.0194758679717779,0.0,9.32864665985107,4.13265323638916,2.0,0.0,2.5,0.16666667163372
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,9.50421237945557,0.0,0.332278817892075,0.673540234565735,0.0,0.0410666055977345,0.569417059421539,2.63228487968445,0.332214176654816,0.0,0.273001730442047,0.0,1.72765398025513,0.0,-0.145065814256668,18.5489387512207,0.0,15.2205934524536,2.70160007476807,1.16826987266541,0.584869921207428,-0.0858616009354591,20.3283672332764,15.0520544052124,817.02001953125,0.582435548305511,23.3283672332764,0.0801350101828575,,0.0,0.067183643579483,24.1028366088867,-0.00727491872385144,0.0,21.3283672332764,5.76000022888184,0.0,0.333333343267441,3.26326751708984,0.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,6.07311105728149,0.0,0.33947429060936,0.971404492855072,0.0,0.0605351217091084,0.607304692268372,1.47363948822021,0.0742227435112,0.0,0.175366476178169,0.0,0.74143785238266,2.0,-0.00237060966901481,13.2689142227173,0.0,1.65096366405487,1.65096366405487,0.479971617460251,0.525822341442108,-0.00794222764670849,12.439302444458,5.85380077362061,251.039993286133,0.19537553191185,17.1033935546875,-0.027372021228075,60.1599998474121,1.5,0.0487034358084202,16.159294128418,-0.0208770800381899,0.0,10.0207262039185,3.59999990463257,0.0,0.0,2.21453285217285,0.5
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,14.8586015701294,0.721124768257141,2.61967253684998,1.88998627662659,0.078567422926426,0.0512124449014664,4.10390710830688,8.13221454620361,0.636767864227295,1.0,0.550597846508026,0.0,6.14553833007812,1.0,-0.528520226478577,50.0765380859375,0.0228217728435993,3.45315456390381,2.80396580696106,3.69557547569275,0.773522734642029,0.441799938678741,44.4209365844727,7.79088926315308,949.090026855469,2.51648759841919,62.4234161376953,-0.365675359964371,,1.01104032993317,0.125403538346291,55.4103469848633,0.293337136507034,1.0,56.2199554443359,7.51300716400146,0.0,0.721124768257141,4.26035499572754,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,6.07311105728149,0.577350258827209,0.199535593390465,0.6910440325737,0.0,0.0138888889923692,0.340111911296844,1.28840231895447,0.335326611995697,0.0,0.131445854902267,0.0,0.715364038944244,1.0,-0.215966641902924,13.3234071731567,0.0,3.30192732810974,1.31037068367004,0.431162893772125,0.926553547382355,0.0962759256362915,12.3283681869507,7.06555128097534,251.029998779297,0.156356409192085,16.1028366088867,-0.022533169016242,46.5299987792969,0.908560276031494,0.0263114888221025,15.3246440887451,-0.00159477663692087,0.0,9.66045951843262,4.13265323638916,1.0,0.0,2.5,0.16666667163372
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,15.370587348938,0.825481832027435,1.75362348556519,2.28172492980957,0.0,0.0290384758263826,2.24464058876038,5.10747289657593,0.571277439594269,0.0,0.107038088142872,0.0,4.45813608169556,1.0,-0.418965280056,37.2360305786133,0.0,3.81983685493469,3.41702961921692,1.91632831096649,0.856311082839966,0.287029683589935,36.5895004272461,7.22433853149414,1654.06994628906,1.23023462295532,47.2756652832031,-0.253193527460098,98.6900024414062,5.73078727722168,0.0252291187644005,47.2210273742676,0.173102453351021,1.0,54.7822265625,9.33333301544189,0.0,0.825481832027435,6.97887992858887,0.0
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,11.1053504943848,0.5,0.811649680137634,1.66385459899902,0.0,0.160712629556656,1.23545789718628,2.28188681602478,0.538541257381439,0.0,0.182469829916954,0.5,1.06164133548737,1.0,-0.533352255821228,19.9888896942139,0.0,0.0,4.61053943634033,0.74420577287674,0.781006157398224,0.569532632827759,19.6581287384033,0.0,953.059997558594,0.418345719575882,28.3454780578613,-0.482667744159698,,8.7578649520874,0.0356932729482651,29.6509590148926,0.33500662446022,0.0,23.3493118286133,6.25,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,19.1037082672119,2.21305155754089,0.434377789497375,1.08861255645752,0.096225045621395,0.0723477751016617,0.792209148406982,5.9690318107605,0.743053436279297,0.0,0.302175432443619,0.0,3.95050001144409,1.0,-0.245461076498032,34.6468124389648,0.0555555559694767,28.676248550415,4.32963848114014,2.46282744407654,0.699552178382874,-0.271552234888077,32.6567344665527,9.97117710113525,4906.06005859375,1.52827513217926,39.7595710754395,0.193350970745087,,0.244005858898163,0.0768247172236443,40.8611717224121,-0.0558077432215214,0.0,34.5377655029297,18.5599994659424,3.0,0.25,13.9171600341797,1.18558597564697
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,5.73548746109009,0.0,0.306806236505508,0.897568464279175,0.096225045621395,0.0884900167584419,0.681834280490875,1.38297247886658,0.240893259644508,0.0,0.318447262048721,0.0,0.65975022315979,2.0,-0.136895745992661,12.6289024353027,0.0288675129413605,0.0,0.5,0.252809941768646,0.837854206562042,-0.0305178519338369,12.1040439605713,1.41421353816986,234.050003051758,0.0864295363426208,16.9895553588867,0.0779091194272041,63.6399993896484,2.14913988113403,0.0652283281087875,14.62965965271,-0.0146015724167228,0.0,9.60148525238037,2.93877553939819,0.0,0.0,1.55017304420471,0.5
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,10.2831439971924,0.0,0.86154294013977,1.20311808586121,0.0,0.310364365577698,2.21879625320435,3.85517859458923,0.38096958398819,0.0,0.207632824778557,0.0,1.92071497440338,1.0,-0.254723221063614,59.5270042419434,0.0,0.0,4.94145393371582,1.31177186965942,0.750127851963043,0.146929457783699,21.1477851867676,1.76976454257965,779.049987792969,0.671682357788086,34.4887542724609,-0.106204174458981,52.5699996948242,4.97323322296143,0.0946034938097,52.6884498596191,0.000318187871016562,0.0,34.456485748291,4.67999982833862,1.0,0.0,2.34319519996643,0.25
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,22.5333557128906,0.534522473812103,8.88493728637695,3.61310958862305,0.440455734729767,4.09521913528442,13.1485500335693,9.6961727142334,0.624286234378815,0.0,1.82885372638702,0.0,5.17225170135498,1.0,-0.28435018658638,205.715759277344,0.407229274511337,12.5511426925659,8.14021778106689,4.03642845153809,0.801273822784424,-0.0436582155525684,56.4373474121094,16.7375469207764,1731.07995605469,1.77733945846558,206.635040283203,0.150785148143768,59.3199996948242,3.86416602134705,2.62538146972656,207.410308837891,-0.242783635854721,0.0,100.689826965332,9.86805534362793,0.0,0.200000002980232,5.88000011444092,0.0
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,9.59261512756348,0.0,0.463307350873947,1.23438096046448,0.117851130664349,0.025000000372529,0.730402410030365,2.50796556472778,0.336277455091476,1.0,0.297409504652023,0.721124768257141,1.65632140636444,2.0,-0.253738969564438,28.0616321563721,0.0500000007450581,5.35114765167236,0.793700516223907,1.06995296478271,0.751439154148102,0.141891732811928,22.748140335083,7.33870029449463,512.080017089844,0.524088442325592,32.3524856567383,-0.153930246829987,,0.0,0.0861476957798004,26.6171169281006,0.237328395247459,0.0,23.5227012634277,6.25,0.0,0.0,4.0,0.5
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,17.550178527832,0.0,5.49936676025391,4.779700756073,0.875347077846527,7.32742929458618,21.6349868774414,15.9948968887329,0.537679433822632,11.0,10.5035638809204,0.0,14.6378126144409,0.0,0.0640422403812408,105.840286254883,0.937809228897095,0.0,0.0,13.1021499633789,0.681740701198578,-0.113140396773815,46.4691123962402,0.0,256.109985351562,10.4271688461304,125.025894165039,-0.516125321388245,0.0,0.0,12.4850835800171,277.422973632812,0.098790593445301,0.0,257.476348876953,2.22222232818604,0.0,0.0,0.473372787237167,0.0
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,13.3237657546997,0.0,1.1253889799118,1.46423423290253,0.117851130664349,0.0263523142784834,1.77220225334167,5.09321546554565,0.564009070396423,0.0,0.244929805397987,0.5,3.88431334495544,0.0,-0.52638852596283,35.1815376281738,0.0456435456871986,7.14792346954346,0.333333343267441,1.76038193702698,0.935493528842926,0.47345107793808,36.3778915405273,5.09195375442505,1301.07995605469,1.07954955101013,46.0511436462402,-0.378824293613434,,0.63245552778244,0.0750136449933052,41.8908805847168,0.213353931903839,1.0,42.8579940795898,7.85204076766968,0.0,1.5,4.76470565795898,0.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,9.4300012588501,0.0,0.691946685314178,1.04196584224701,0.0,0.302450954914093,1.95765221118927,3.1923041343689,0.327585756778717,4.0,0.200526431202888,0.0,1.89992594718933,0.0,-0.0217668302357197,45.5709915161133,0.0,0.25,9.1254653930664,0.88941341638565,0.572879195213318,-0.0224696286022663,22.1393203735352,5.24148273468018,14.0600004196167,0.434356480836868,35.9462699890137,-0.168950691819191,47.5800018310547,0.0,0.0864933356642723,64.5110931396484,0.0194336883723736,0.0,65.2825164794922,4.67999982833862,0.0,0.0,2.02040815353394,0.0
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,10.1817407608032,0.5,1.36988174915314,1.7990380525589,0.0,0.237170830368996,1.29109275341034,2.13768196105957,0.290184408426285,0.0,0.0,0.333333343267441,1.41240847110748,0.0,-0.211660414934158,22.3966674804688,0.0,0.0,0.333333343267441,0.90626209974289,0.803482115268707,0.0710713490843773,18.0557765960693,1.0,779.049987792969,0.160761013627052,21.3818340301514,0.0193056203424931,79.4800033569336,2.98176050186157,0.0,22.5236263275146,0.00876501575112343,0.0,23.3926792144775,6.47750854492188,1.0,0.0,6.1875,0.0
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,13.4432649612427,0.0,2.43861675262451,1.76291561126709,0.144337564706802,0.780330061912537,5.42511558532715,8.42952251434326,0.293895304203033,0.0,0.301031023263931,0.5,6.38297939300537,0.0,-0.158580452203751,30.5519638061523,0.0559016987681389,14.3924131393433,1.53261888027191,4.49433612823486,0.721796274185181,0.000962500867899507,31.7079105377197,14.4207906723022,1387.06005859375,3.16883969306946,44.6260566711426,0.0097903711721301,,1.26491105556488,0.163624063134193,44.4106216430664,0.0326140969991684,0.0,40.0688934326172,7.2664361000061,0.0,0.0,3.92561984062195,0.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,14.5876550674438,0.0,2.99182367324829,2.80291223526001,0.161900758743286,2.90385413169861,10.2446041107178,9.79196166992188,0.342368513345718,8.0,2.45943522453308,0.0,7.46047782897949,0.0,-0.0140093760564923,79.7020263671875,0.151484087109566,0.0,7.24288654327393,5.9508228302002,0.660622954368591,-0.11138341575861,35.613899230957,3.14734530448914,370.079986572266,4.23353624343872,79.8440246582031,-0.0686454325914383,0.0,0.0,2.47151970863342,159.398941040039,-0.0426623672246933,0.0,124.881561279297,3.17896270751953,0.0,0.0,0.998959422111511,0.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,10.6995363235474,0.0,3.46349477767944,2.35380864143372,0.0641500279307365,0.103087343275547,1.9916273355484,3.29388976097107,0.436678647994995,3.0,0.615596115589142,0.0,2.54415130615234,2.0,-0.261816471815109,47.1749382019043,0.0279508493840694,3.96540641784668,4.24264049530029,1.84061539173126,0.824535429477692,0.110318750143051,27.6350154876709,6.87156677246094,201.070007324219,0.98825889825821,75.3890151977539,0.0260087978094816,62.6800003051758,0.0,0.171335071325302,42.1041107177734,-0.228164657950401,0.0,39.1493873596191,4.34911251068115,0.0,0.0,2.48828125,0.25
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,4.44378232955933,0.0,0.102062076330185,0.288675129413605,0.0,0.0,0.144337564706802,1.4112309217453,0.119860500097275,0.0,0.102062076330185,0.0,0.946114242076874,1.0,-0.0240863692015409,7.77446889877319,0.0,6.08364343643188,0.0,0.632392168045044,0.321160882711411,-0.0319590643048286,7.33209180831909,3.04182171821594,247.009994506836,0.0721687823534012,8.66418361663818,-0.00359773938544095,17.0699996948242,0.0,0.0360843911767006,5.66418409347534,-0.000287080794805661,0.0,1.33209192752838,2.34375,0.0,0.0,1.5,0.0
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,12.2043514251709,0.0,0.695698022842407,1.52712869644165,0.0,0.213764876127243,1.61544716358185,3.83358073234558,0.331310391426086,1.0,0.301031023263931,0.5,2.68179655075073,0.0,-0.172481164336205,32.7092437744141,0.0,14.0052347183228,3.5395290851593,1.79920256137848,0.71866762638092,0.098351038992405,27.5303554534912,18.0313930511475,834.049987792969,0.89597338438034,40.7556800842285,-0.173962950706482,,0.0,0.0793963372707367,47.6760749816895,0.163497358560562,0.0,50.4690246582031,7.2664361000061,1.0,0.0,3.44047069549561,0.0
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,14.9575386047363,0.200000002980232,0.81125545501709,1.42194581031799,0.144337564706802,0.103894390165806,1.40104818344116,3.99408674240112,0.550151169300079,3.0,0.337396234273911,0.0,3.08331823348999,1.0,-0.374109864234924,48.767162322998,0.0527046285569668,8.35640335083008,3.51675915718079,1.4424055814743,0.845750093460083,0.164148956537247,32.1809692382812,10.7220325469971,1258.07995605469,0.88371878862381,47.1983489990234,-0.0434444472193718,,0.705183923244476,0.101916909217834,53.1175231933594,-0.139303356409073,0.0,67.4676971435547,9.474609375,0.0,0.0,5.5,0.0
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,16.233736038208,0.918299555778503,0.481433391571045,1.41611611843109,0.0,0.0668821558356285,1.00851500034332,3.87170839309692,0.930115342140198,0.0,0.34274035692215,0.5,2.53530478477478,1.0,-0.572204411029816,34.9523086547852,0.0,12.8536071777344,7.73351860046387,1.62496542930603,0.839248418807983,0.297173351049423,35.8197555541992,22.1577701568604,1531.07995605469,0.768447875976562,47.7287712097168,-0.53482460975647,103.559997558594,2.72532725334167,0.0640665143728256,52.6426734924316,0.445042312145233,0.0,54.3018379211426,12.8888893127441,0.0,1.0626585483551,6.99768590927124,0.0
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,13.9631786346436,0.0,2.02014660835266,2.52648544311523,0.144337564706802,0.291222631931305,2.17145109176636,3.90527963638306,0.286580473184586,2.0,0.291233360767365,0.5,2.54655718803406,0.0,-0.148392304778099,38.2799415588379,0.0559016987681389,4.30137777328491,3.87917613983154,1.54092633724213,0.853492021560669,-0.0119691276922822,27.4264812469482,11.1031303405762,1429.06005859375,0.964818298816681,42.0220375061035,0.024682080373168,,3.50282764434814,0.100718222558498,42.4714469909668,-0.00077779171988368,0.0,45.2812843322754,7.05078125,1.0,0.0,4.48753452301025,0.0
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,8.28170585632324,0.0,0.58396053314209,1.28246867656708,0.0,0.19560481607914,1.38045263290405,2.40994381904602,0.413994669914246,3.0,0.207632824778557,0.0,1.26207494735718,1.0,-0.145025447010994,38.4071731567383,0.0,0.0,8.09800910949707,0.694724321365356,0.517884075641632,-0.121415629982948,20.017951965332,0.0,100.069999694824,0.287960469722748,33.4705390930176,0.113941840827465,,0.0,0.0625963509082794,50.5102043151855,-0.100691109895706,0.0,40.6804885864258,4.02216053009033,1.0,0.0,2.08333325386047,0.5
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,11.1137495040894,0.0,3.56898164749146,2.35380864143372,0.0641500279307365,0.149249538779259,2.3341372013092,4.03246784210205,0.43500217795372,3.0,0.615596115589142,0.0,3.24216198921204,2.0,-0.228622242808342,47.1749382019043,0.0372678004205227,3.96540641784668,4.24264049530029,2.48183035850525,0.787554740905762,0.0984530672430992,27.6350154876709,6.87156677246094,385.070007324219,1.46552443504333,75.3890151977539,-0.0228299684822559,62.6800003051758,0.0,0.278502225875854,42.1041107177734,-0.199142158031464,0.0,39.1493873596191,4.34911251068115,0.0,0.0,2.48828125,0.25
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,15.0132293701172,0.0,1.78978300094604,2.60959553718567,0.0,0.543033123016357,3.18396806716919,4.74245452880859,0.110232055187225,0.0,0.282691568136215,0.0,2.97808885574341,0.0,-0.0408682525157928,24.5489387512207,0.0,4.71541213989258,8.03254318237305,1.95373404026031,0.505426228046417,-0.00921308621764183,24.6641845703125,15.7778415679932,2198.02001953125,1.36320388317108,37.328369140625,-0.00650922022759914,40.4599990844727,11.8939819335938,0.073350615799427,41.9925537109375,0.015094724483788,0.0,37.9925537109375,7.48611116409302,2.0,0.0,4.15879011154175,0.100000001490116
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,18.5999393463135,0.686807036399841,0.811091959476471,2.54052472114563,0.0,0.12332459539175,1.63616645336151,5.14262294769287,0.542315006256104,0.0,0.517360031604767,0.965489387512207,3.42178750038147,4.0,-0.156027793884277,43.2212219238281,0.0,11.7611560821533,14.1615562438965,2.27375292778015,0.857674539089203,-0.0739272758364677,43.8993301391602,28.1874618530273,1876.11999511719,1.21420633792877,62.2516403198242,-0.0905019268393517,155.050003051758,1.7211811542511,0.132100954651833,70.2455520629883,-0.0288224350661039,0.0,67.7951889038086,13.3752069473267,2.0,0.0,7.15856647491455,1.85661208629608
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,13.136905670166,0.0,0.931535124778748,1.64893853664398,0.144337564706802,0.128973498940468,1.6217337846756,4.1069598197937,0.297450453042984,2.0,0.22113448381424,0.5,3.06139326095581,0.0,-0.144292622804642,37.2799415588379,0.0559016987681389,9.83856391906738,1.65096366405487,1.8343311548233,0.816309750080109,-0.0125471195206046,26.4264812469482,8.78538227081299,1384.06005859375,1.2023104429245,39.1879425048828,0.0031556102912873,,0.482744693756104,0.086346834897995,39.9731712341309,0.00793385040014982,0.0,51.3306350708008,7.31985712051392,1.0,0.0,4.25,0.0
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,8.31315803527832,0.0,1.56154644489288,1.98176753520966,0.0,0.292257726192474,1.60304808616638,2.11644005775452,0.0887349471449852,1.0,0.170103460550308,0.0,1.15395152568817,0.0,-0.0199520103633404,20.4872226715088,0.0,1.65096366405487,1.65096366405487,0.84147435426712,0.790955007076263,-0.045547753572464,14.2838296890259,5.85380077362061,493.019989013672,0.353064090013504,22.5676593780518,0.0203751716762781,20.2299995422363,2.63161587715149,0.0500636547803879,23.4996452331543,0.00658525573089719,0.0,14.2355670928955,3.3950617313385,1.0,0.0,2.49307489395142,0.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,9.35660743713379,1.26491105556488,0.227670907974243,0.743570029735565,0.0,0.0448895953595638,0.505391359329224,1.91775572299957,0.545748293399811,,0.096225045621395,0.0,1.25680637359619,,-0.363224506378174,19.0978755950928,0.0,4.75757694244385,3.96540641784668,0.739975929260254,0.73504251241684,0.191436752676964,17.9925518035889,9.16719913482666,660.039978027344,0.347360581159592,23.5414905548096,-0.029384208843112,52.5999984741211,1.83659911155701,0.0277777779847383,25.3209190368652,-0.327122509479523,,26.6492881774902,7.34999990463257,,0.200000002980232,4.07679986953735,0.200000002980232
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,9.02719783782959,0.666666686534882,0.614465534687042,1.28202176094055,0.0,0.145718693733215,1.16525530815125,2.34347581863403,0.462374329566956,3.0,0.205950379371643,0.0,1.34579718112946,1.0,-0.165841609239578,39.4616661071777,0.0,0.908560276031494,3.87917613983154,0.911625981330872,0.725341320037842,-0.205116018652916,21.1835803985596,7.42111539840698,179.059997558594,0.406637728214264,33.1453514099121,0.18231463432312,46.5299987792969,0.0,0.0793735086917877,42.568286895752,-0.00785452965646982,0.0,32.4479637145996,5.18559551239014,1.0,0.0,3.59183669090271,0.5
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,6.25521373748779,0.0,2.20710682868958,1.56066012382507,0.0,0.0,1.06066012382507,1.46155202388763,0.164992839097977,1.0,0.0,0.0,1.20267558097839,0.0,-0.106648869812489,15.0727415084839,0.0,1.0,0.0,0.0,0.60404109954834,-0.0220172274857759,8.6164779663086,0.0,319.019989013672,0.0,10.1179227828979,0.0825010687112808,0.0,0.0,0.0,6.44227266311646,-0.0363313965499401,0.0,8.85521221160889,2.34375,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,7.78435516357422,0.666666686534882,0.427579373121262,1.0618349313736,0.0,0.0215165745466948,0.550152063369751,1.6918066740036,0.38379779458046,1.0,0.142258897423744,0.0,0.975118100643158,1.0,-0.153553768992424,23.0361614227295,0.0,3.53277564048767,2.40685200691223,0.564120888710022,0.775847613811493,-0.150664940476418,16.2801055908203,6.28519821166992,328.040008544922,0.28332856297493,23.6704959869385,0.123567394912243,46.5299987792969,1.70914804935455,0.0428372696042061,21.7807807922363,0.0386367365717888,0.0,16.8799991607666,5.02422142028809,1.0,0.0,3.70370364189148,0.5
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,9.65008163452148,0.63245552778244,1.09919619560242,1.96519804000854,0.0833333358168602,0.0328614637255669,1.08976674079895,2.44751119613647,0.422109037637711,,0.58547580242157,0.0,1.81172013282776,,-0.309886932373047,18.6833953857422,0.0360843911767006,3.14734530448914,3.14734530448914,1.22671377658844,0.611912786960602,0.124199606478214,18.9928302764893,6.85405731201172,784.039978027344,0.60541707277298,29.2060451507568,0.0409429334104061,51.0499992370605,3.10280632972717,0.190714806318283,25.2652988433838,-0.165384143590927,,21.6570148468018,4.7039999961853,,0.333333343267441,2.83111119270325,0.0
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,10.7063150405884,0.0,0.540930271148682,0.970227897167206,0.0,0.113993309438229,1.02157700061798,2.95353531837463,0.207722350955009,0.0,0.117851130664349,0.0,2.02678084373474,1.0,-0.12873138487339,19.1344566345215,0.0,13.9952611923218,4.24264049530029,1.42042076587677,0.706077873706818,0.0487277060747147,19.8306484222412,14.2708406448364,990.02001953125,0.662008166313171,26.0517425537109,-0.024456487968564,20.3099994659424,2.55577230453491,0.0370370373129845,27.660737991333,0.00293182791210711,0.0,27.9931087493896,6.96320009231567,0.0,0.0,3.75,0.0
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,6.24855852127075,0.0,0.353553384542465,0.61237245798111,0.0,0.0,0.321975260972977,1.40050220489502,0.0299612805247307,0.0,0.0721687823534012,0.0,0.985878348350525,0.0,-0.00714539038017392,10.3599882125854,0.0,7.73231601715088,0.5,0.564235091209412,0.751647353172302,-0.0102679599076509,10.1661853790283,5.63817358016968,439.010009765625,0.214650183916092,12.3323707580566,0.0014676081482321,26.0200004577637,1.15470051765442,0.0226804614067078,9.16618537902832,0.000889695598743856,0.0,7.33237028121948,4.0,0.0,0.0,3.11111116409302,0.0
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,21.8660202026367,0.5,1.89205646514893,2.74146008491516,0.0,0.249318152666092,2.71184825897217,5.81564903259277,0.286501944065094,0.0,0.218443363904953,0.0,3.73140048980713,1.0,-0.205071851611137,34.5489387512207,0.0,19.1707859039307,3.01175236701965,1.98293280601501,0.735034584999084,0.116259053349495,33.9962768554688,18.6885356903076,4569.02001953125,1.41013729572296,44.4386520385742,-0.0611844472587109,26.2999992370605,8.3827018737793,0.158098042011261,45.6604614257812,0.00548312906175852,0.0,38.6641845703125,16.6316928863525,0.0,0.0,13.0375738143921,0.0
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.38743495941162,0.0,0.542526960372925,1.54011297225952,0.0680413842201233,0.11712346971035,1.03281950950623,2.35721158981323,0.272041648626328,0.0,0.684640526771545,0.0,1.71350407600403,2.0,-0.165845021605492,20.8111476898193,0.048472922295332,3.96540641784668,2.38110160827637,0.994844377040863,0.843316614627838,0.149628207087517,22.3943252563477,5.55315780639648,192.050003051758,0.430215120315552,28.7728691101074,-0.182315424084663,71.620002746582,0.0,0.182958841323853,26.8850765228271,0.0627093464136124,0.0,17.5436458587646,2.75,1.0,0.0,1.33136093616486,0.94494080543518
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,8.18619728088379,0.5,0.486501425504684,1.05193173885345,0.0,0.0984921529889107,0.953509449958801,2.08938550949097,0.414149522781372,2.0,0.182469829916954,0.0,1.39634561538696,1.0,-0.179846987128258,30.7489147186279,0.0,1.0,6.08364343643188,0.856650769710541,0.775635361671448,0.0126771638169885,18.2318420410156,4.74510288238525,205.050003051758,0.244910433888435,27.9097862243652,-0.167819365859032,46.5299987792969,1.61098504066467,0.0661673992872238,35.0153160095215,0.161904260516167,0.0,37.8123054504395,4.48148155212402,1.0,0.0,2.26843094825745,0.5
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,14.4681510925293,0.400000005960464,0.628559231758118,1.08251559734344,0.0,0.141514807939529,1.58955371379852,5.69771766662598,0.385847330093384,0.0,0.234186708927155,0.0,4.63077735900879,2.0,-0.0798235014081001,30.8111476898193,0.0,8.3165111541748,7.13593721389771,3.5913724899292,0.753053843975067,-0.050405390560627,28.0554981231689,16.4871616363525,2038.05004882812,1.98993325233459,35.8306770324707,-0.134456500411034,,2.15865564346313,0.170400381088257,39.6610488891602,-0.0170368682593107,0.0,42.7083549499512,9.33333301544189,0.0,0.0,4.99671268463135,0.25
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,3.94355487823486,0.0,0.115470051765442,0.577350258827209,0.0,0.0,0.118306443095207,0.6363884806633,0.198094815015793,0.0,0.16666667163372,1.0,0.31819424033165,0.0,-0.0912953838706017,10.2689142227173,0.0,1.0,0.333333343267441,0.185819894075394,0.561708986759186,-0.0210751444101334,9.35654258728027,2.82842707633972,88.0400009155273,0.0298142395913601,12.4358568191528,0.0631899237632751,32.5900001525879,0.0,0.01490711979568,9.10348606109619,-0.0779722630977631,0.0,2.66418385505676,2.51999998092651,2.0,0.0,1.79999995231628,0.200000002980232
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,10.4247560501099,0.0,1.18406677246094,1.94968259334564,0.0,0.0625,1.29027354717255,2.76106548309326,0.221784844994545,0.0,0.347887694835663,0.0,2.21726036071777,0.0,-0.0921007469296455,17.1344566345215,0.0,3.24283146858215,3.30192732810974,1.34949052333832,0.798924922943115,-0.0378637462854385,17.9965553283691,9.20227718353271,985.02001953125,0.802255868911743,26.8272018432617,0.0082508884370327,,4.5214262008667,0.108837112784386,25.1627388000488,-0.0330193378031254,0.0,21.9965553283691,4.7039999961853,0.0,0.0,2.83111119270325,0.0
-InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,,0.730296730995178,,,,,,,0.74937242269516,1.0,,0.0,,3.0,-0.358416616916656,44.1150054931641,,4.52188587188721,6.48384094238281,,0.483642786741257,0.099127359688282,31.2985782623291,14.4383792877197,361.109985351562,,51.6930084228516,0.020768828690052,83.5,0.0,,52.8098297119141,-0.434852689504623,0.0,49.9362373352051,9.27392292022705,0.0,0.0,6.0,1.62865054607391
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,11.2944574356079,0.0,0.707448959350586,2.36467933654785,0.0,0.168842926621437,1.52401638031006,3.57219219207764,0.594916343688965,1.0,0.272249013185501,0.333333343267441,2.26736545562744,1.0,-0.272082686424255,34.0733184814453,0.0,3.92513632774353,3.92513632774353,1.37162125110626,0.729749619960785,-0.108447074890137,26.2200984954834,8.69380855560303,776.080017089844,0.754760503768921,43.5361862182617,0.0903846770524979,,1.22089838981628,0.0933028012514114,48.9999122619629,-0.00165700307115912,0.0,40.5771141052246,6.40582704544067,0.0,0.0,3.62130188941956,0.0
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,14.0835390090942,0.0,0.899398744106293,1.66026616096497,0.246399641036987,0.100940354168415,1.63130581378937,4.4887170791626,0.54921168088913,2.0,0.523883938789368,0.5,3.46676063537598,0.0,-0.318835407495499,40.0544090270996,0.0899223908782005,8.59684944152832,2.18224716186523,2.03283381462097,0.835591912269592,-0.0384028926491737,30.4227561950684,11.1509618759155,1563.06994628906,1.43963015079498,46.2907791137695,0.102309867739677,,0.689297556877136,0.173508182168007,45.3567276000977,-0.000936301541514695,0.0,59.1927146911621,7.2664361000061,0.0,0.5,3.75308632850647,0.0
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,13.7276496887207,0.81649661064148,1.05220520496368,2.07462286949158,0.0,0.145252838730812,1.61715066432953,3.66609668731689,0.423472315073013,2.0,0.25,0.0,2.33588099479675,1.0,-0.185796201229095,39.7489128112793,0.0,8.69190216064453,3.91424512863159,1.64509081840515,0.689756155014038,-0.103609539568424,28.2318420410156,15.5898456573486,1059.05004882812,0.989488005638123,43.906063079834,0.134018659591675,46.5299987792969,2.92173647880554,0.0907718539237976,48.3447151184082,0.0234984494745731,0.0,43.8848533630371,7.71349859237671,1.0,0.0,4.30839014053345,0.333333343267441
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,11.9580812454224,0.25,0.403632521629333,0.816229462623596,0.0,0.088229551911354,1.07702970504761,3.13706588745117,0.433464467525482,,0.135508760809898,0.0,2.1685688495636,,-0.272866606712341,27.6216793060303,0.0,6.41050004959106,3.30192732810974,1.4793416261673,0.687803566455841,0.0924912318587303,21.446569442749,11.7720756530762,1138.0400390625,0.801738023757935,26.8893165588379,-0.09268007427454,29.5400009155273,3.27953839302063,0.0447789765894413,35.5335540771484,0.0607315376400948,,36.8369598388672,8.22684288024902,,0.0,3.99583768844604,0.0
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,11.4706544876099,0.0,1.73357236385345,2.44306230545044,0.487938940525055,0.511588871479034,3.17748928070068,4.51534080505371,0.344547629356384,2.0,2.47626256942749,0.0,3.02415728569031,2.0,-0.163417145609856,35.3344345092773,0.425698399543762,1.79389321804047,3.78929138183594,1.74781429767609,0.814193427562714,0.133929923176765,25.0662136077881,8.43566703796387,655.049987792969,1.05126416683197,41.242805480957,-0.233697444200516,,2.58640933036804,0.951298296451569,42.958797454834,0.173172414302826,0.0,43.4339790344238,3.76470589637756,0.0,0.0,1.59933364391327,0.25
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,13.3240051269531,0.0,2.70293641090393,2.61046195030212,0.179558381438255,2.69271945953369,9.21094512939453,8.60579872131348,0.302197933197021,7.0,2.36799788475037,0.0,6.59653854370117,0.0,-0.00938520021736622,70.9892730712891,0.137066692113876,1.0,5.08567523956299,4.82770586013794,0.636049687862396,-0.0841009095311165,32.6621627807617,4.47979211807251,304.070007324219,3.05369520187378,73.9405517578125,-0.153267174959183,0.0,0.0,2.18948459625244,144.78271484375,0.0142642995342612,0.0,118.978088378906,2.93877553939819,0.0,0.0,0.900890529155731,0.0
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,8.84089851379395,0.666666686534882,0.582126975059509,1.26007962226868,0.0,0.0600924119353294,0.849579513072968,2.07590556144714,0.414854943752289,2.0,0.184195280075073,0.0,1.26468169689178,1.0,-0.15866807103157,31.7489147186279,0.0,1.65096366405487,3.87917613983154,0.750403881072998,0.788129925727844,-0.177628308534622,19.2318420410156,6.58555555343628,302.049987792969,0.359954923391342,29.5739707946777,0.185659170150757,46.5299987792969,1.85053586959839,0.0643754005432129,31.6162414550781,-0.0368339642882347,0.0,27.5642414093018,5.18559551239014,1.0,0.0,3.59183669090271,0.5
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,5.68328142166138,0.0,0.335410207509995,0.81649661064148,0.0,0.0,0.167705103754997,0.522910177707672,0.127752795815468,0.0,0.0,1.0,0.230205103754997,0.0,-0.081574983894825,21.6954574584961,0.0,0.0,0.333333343267441,0.211977556347847,0.659779369831085,-0.00648657139390707,11.3642997741699,0.0,113.059997558594,0.0,17.5062026977539,0.0625286996364594,149.360000610352,0.0,0.0,9.94690418243408,-0.0573898293077946,0.0,7.67194080352783,3.9375,0.0,0.0,7.19999980926514,0.0
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,41.5266075134277,7.85780143737793,3.93277454376221,7.14507865905762,0.0,0.69092470407486,7.03544282913208,14.0400400161743,2.41405749320984,0.0,0.620830178260803,0.0,10.3356018066406,3.0,-1.02771043777466,79.5259628295898,0.0,7.85652256011963,0.0,6.7848014831543,0.94813311100006,-0.511655390262604,78.1329498291016,33.2530250549316,18210.1796875,4.0680136680603,120.710205078125,0.242509827017784,,35.9142837524414,0.257648050785065,148.128128051758,0.259362131357193,0.0,161.290588378906,25.0956726074219,5.0,4.57831048965454,14.5880489349365,2.57018876075745
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,10.6406850814819,1.06904494762421,0.231216385960579,0.804737865924835,0.0,0.0246471762657166,0.430390179157257,2.08288264274597,0.642045915126801,0.0,0.096225045621395,0.0,1.1821516752243,2.0,-0.395910680294037,21.4578647613525,0.0,4.98904466629028,2.40685200691223,0.748760044574738,0.66638320684433,0.0619498901069164,20.3249225616455,9.0792064666748,919.049987792969,0.382964849472046,26.0400447845459,0.0142170591279864,,1.29867160320282,0.0215165745466948,27.7602214813232,0.10186567902565,0.0,23.9298534393311,8.99173545837402,0.0,0.142857149243355,5.68047332763672,0.142857149243355
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,7.6180419921875,0.0,0.436728298664093,1.0157356262207,0.0,0.0448895953595638,0.62560361623764,1.93553447723389,0.36295560002327,0.0,0.344829142093658,1.5,1.18822312355042,0.0,-0.150970920920372,16.1599273681641,0.0,0.819827675819397,4.38093566894531,0.659703195095062,0.869781076908112,0.119083762168884,16.4956665039062,4.89979791641235,547.059997558594,0.368951231241226,20.9632377624512,-0.367018163204193,,0.0,0.0930871739983559,21.6589641571045,0.246673852205276,0.0,21.0708179473877,4.24489784240723,0.0,0.0,2.53439998626709,0.0
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,33.7061424255371,1.70726346969604,2.58977150917053,3.81543040275574,0.174792468547821,0.661710023880005,6.30499792098999,14.7712125778198,1.50054204463959,0.0,1.15940546989441,0.0,12.1254825592041,2.0,-0.788875102996826,59.330207824707,0.174792468547821,13.6295986175537,34.8324012756348,8.87255191802979,0.903955280780792,-0.119252011179924,62.8120269775391,47.6883773803711,13732.099609375,6.41000366210938,92.1873321533203,0.304907441139221,,21.8418560028076,0.919857561588287,109.175727844238,-0.143466517329216,0.0,117.448631286621,18.5077667236328,0.0,2.69164729118347,9.10374546051025,0.16666667163372
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,15.5228118896484,0.534522473812103,2.06621527671814,2.71531772613525,0.910683631896973,1.00335776805878,4.26772594451904,5.60309886932373,0.502260327339172,0.0,1.34208381175995,0.0,3.1741464138031,1.0,-0.24014288187027,28.6833953857422,0.866025388240814,12.5511426925659,4.77054214477539,1.51287472248077,0.838621973991394,-0.0226655192673206,29.8266448974609,15.3599691390991,1951.0400390625,0.737823605537415,42.5973892211914,0.0870278626680374,59.3199996948242,4.86576175689697,0.560620844364166,42.3726615905762,-0.17551426589489,0.0,40.4799346923828,8.16326522827148,0.0,0.200000002980232,4.37950420379639,0.0
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,6.44705104827881,0.0,0.389826834201813,0.607487261295319,0.0,0.0818317085504532,0.75816535949707,1.7045065164566,0.156838670372963,2.0,0.184195280075073,0.0,1.08658933639526,0.0,-0.0218074358999729,25.7854957580566,0.0,2.94168281555176,2.38110160827637,0.433317959308624,0.661681890487671,-0.0151198050007224,14.0696601867676,6.4474196434021,79.0299987792969,0.216540738940239,20.9731349945068,-0.108632676303387,23.7900009155273,0.0,0.0665826052427292,25.0427951812744,0.0678894370794296,0.0,24.8331432342529,3.40828394889832,0.0,0.0,1.75,0.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,13.4745693206787,0.0,2.75688409805298,2.68646693229675,0.279751896858215,2.70829272270203,9.48432064056396,9.41585636138916,0.254131346940994,6.0,2.74808025360107,0.0,7.61427307128906,0.0,-0.00357348960824311,64.2765197753906,0.230051502585411,1.88988161087036,7.38313722610474,5.89081382751465,0.618587136268616,-0.103815689682961,32.7104225158691,7.7707200050354,535.059997558594,4.16053533554077,74.0370788574219,-0.12751305103302,0.0,0.0,2.54049110412598,139.927490234375,0.0828616917133331,0.0,113.313598632812,2.86127543449402,0.0,0.0,0.855424344539642,0.0
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,9.48421573638916,0.0,0.875813603401184,1.24401688575745,0.096225045621395,0.0916666686534882,1.4838535785675,4.03639268875122,0.312437683343887,0.0,0.584163963794708,0.333333343267441,3.20356154441833,1.0,-0.164254426956177,28.7499504089355,0.1875,1.65096366405487,5.77347040176392,2.00973010063171,0.865489184856415,-0.00729036005213857,24.6759738922119,7.05972480773926,319.049987792969,1.21293890476227,44.8041610717773,-0.105811543762684,,1.62648916244507,0.280443072319031,31.5877819061279,0.178751662373543,0.0,24.2846279144287,3.78559994697571,0.0,0.0,1.8512396812439,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,5.6391658782959,0.0,2.5250928401947,0.577350258827209,0.0,0.0,0.0,0.0,0.113729648292065,1.0,0.0,0.0,0.0,0.0,-0.084744393825531,98.2289352416992,0.0,0.0,0.0,0.0,0.645112633705139,0.0278795715421438,16.2570877075195,0.0,4.03000020980835,0.0,83.5319900512695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,9.39012813568115,0.0,0.533665716648102,1.10517168045044,0.0,0.0,0.485017627477646,1.68543088436127,0.360783010721207,1.0,0.164266422390938,4.0612621307373,1.23819923400879,0.0,-0.337742358446121,23.5126934051514,0.0,0.0,2.38110160827637,0.682373344898224,0.955756723880768,0.359437346458435,17.6135902404785,1.07456994056702,718.059997558594,0.463609933853149,25.9030170440674,-0.39618182182312,,3.46729731559753,0.0365953594446182,21.7315120697021,0.28693875670433,0.0,25.4038944244385,5.77777767181396,0.0,0.0,4.3878116607666,0.0
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,13.9143295288086,0.0,2.2430944442749,2.20383214950562,0.0,0.326477825641632,2.23351287841797,3.88025116920471,0.43133157491684,3.0,0.214076176285744,0.0,2.91906452178955,0.0,-0.241818204522133,45.687198638916,0.0,8.69190216064453,3.34162521362305,1.80698800086975,0.728869140148163,-0.00276222778484225,29.1835803985596,15.6241292953491,949.049987792969,0.958912312984467,61.3218421936035,0.0342177674174309,18.4599990844727,1.8851683139801,0.054755475372076,45.0387916564941,0.0553606562316418,0.0,56.085033416748,7.51300716400146,0.0,0.100000001490116,4.48753452301025,0.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,13.8828172683716,0.0,2.91401886940002,2.89746475219727,0.319035589694977,2.77244281768799,9.88798713684082,10.0797109603882,0.419459044933319,6.0,3.69101715087891,0.0,8.34370040893555,0.0,-0.074646882712841,66.0509872436523,0.275412440299988,0.0,12.9486093521118,6.72481441497803,0.670565843582153,-0.100369319319725,35.3746070861816,4.0,619.070007324219,5.05574607849121,76.7012634277344,-0.0783612951636314,12.5299997329712,0.0,3.18710446357727,143.923767089844,0.0778457894921303,0.0,115.977783203125,2.68698358535767,0.0,0.0,0.79778391122818,0.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,6.25521373748779,0.0,2.20710682868958,1.56066012382507,0.0,0.0,1.06066012382507,1.46155202388763,0.164992839097977,1.0,0.0,0.0,1.20267558097839,0.0,-0.106648869812489,15.0727415084839,0.0,1.0,0.0,0.0,0.60404109954834,-0.0220172274857759,8.6164779663086,0.0,319.019989013672,0.0,10.1179227828979,0.0825010687112808,0.0,0.0,0.0,6.44227266311646,-0.0363313965499401,0.0,8.85521221160889,2.34375,0.0,0.0,6.0,0.0
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,8.529953956604,0.0,0.223606795072556,0.402368932962418,0.0,0.0559016987681389,0.577858865261078,2.9258987903595,0.208221346139908,0.0,0.0,0.0,2.08011984825134,1.0,-0.177005678415298,19.2622108459473,0.0,8.68816184997559,0.0,1.43685436248779,0.770615994930267,0.144118443131447,16.1702175140381,2.55709981918335,709.030029296875,0.983522832393646,21.2254848480225,-0.0687424167990685,,0.333333343267441,0.0,20.8344020843506,-0.00669821258634329,0.0,14.5020313262939,5.61224508285522,0.0,0.0,3.515625,0.0
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,15.1410646438599,0.75,1.21936345100403,1.83119428157806,0.117851130664349,0.237589150667191,2.90659403800964,5.20592308044434,0.602609217166901,0.0,0.367546856403351,0.333333343267441,3.02591371536255,1.0,-0.282973170280457,27.8178520202637,0.0481125228106976,3.34538722038269,5.9316611289978,1.62491834163666,0.776298820972443,0.0534510537981987,28.0445728302002,9.95123195648193,2257.06005859375,0.915609657764435,39.2625007629395,-0.342015713453293,,5.83828783035278,0.113803200423717,44.0101127624512,0.544021427631378,0.0,46.190746307373,9.08734703063965,0.0,0.57235711812973,4.60117721557617,0.0
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,15.6354246139526,0.400000005960464,0.999350070953369,1.24198162555695,0.0,0.0581814795732498,1.61959934234619,5.01460123062134,0.419388145208359,1.0,0.182469829916954,0.0,3.84466648101807,2.0,-0.0960025191307068,39.5239028930664,0.0,5.75488233566284,6.38240623474121,2.14187836647034,0.824467360973358,-0.0349220894277096,30.0072345733643,13.1906394958496,1895.06005859375,1.45473980903625,38.4522018432617,-0.184261217713356,80.6999969482422,3.93523001670837,0.0730204954743385,39.2750930786133,0.00995975360274315,0.0,45.6403388977051,11.5362663269043,0.0,0.0,7.18367338180542,0.25
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,15.0770893096924,1.10520946979523,1.65282416343689,2.33649563789368,0.0,0.277777791023254,1.88816690444946,4.49201726913452,0.485722661018372,0.0,0.218443363904953,0.0,3.08753371238708,1.0,-0.362083852291107,33.2256278991699,0.0,10.4750785827637,2.10257887840271,2.13424253463745,0.634081661701202,0.186341911554337,33.9975662231445,12.3311290740967,2049.05004882812,1.12639367580414,41.987621307373,-0.0424199961125851,63.9700012207031,2.88597559928894,0.0932705029845238,42.4368362426758,-0.119259305298328,0.0,40.8866729736328,9.62975788116455,0.0,0.965489387512207,6.68244552612305,0.0
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,14.8877849578857,0.759835660457611,1.42041003704071,2.05425262451172,0.0,0.147585853934288,2.48740100860596,5.73694658279419,0.690035998821259,1.0,0.335741549730301,0.0,4.12018251419067,1.0,-0.507993102073669,45.3632659912109,0.0,2.67153358459473,7.13593721389771,1.95054578781128,0.853837668895721,0.295601844787598,40.1349906921387,8.54165935516357,1059.07995605469,1.23035418987274,55.0638046264648,-0.150184988975525,,3.42695283889771,0.0788334086537361,61.4093551635742,0.0664825364947319,1.0,52.1640510559082,7.71349859237671,0.0,1.85314404964447,4.30839014053345,0.0
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,3.26778674125671,0.854574024677277,0.0,0.0,0.0,0.0,0.0,0.321428567171097,0.81884217262268,1.0,0.0,0.0,0.0,1.0,-0.504295825958252,36.9450874328613,0.0,5.89623022079468,6.3105092048645,0.0,0.948027074337006,0.0549070164561272,32.2729339599609,15.9666213989258,1336.06994628906,0.0,47.5447273254395,0.113902553915977,0.0,2.53746485710144,0.0,44.9360733032227,-0.0925586894154549,0.0,39.0352897644043,9.27392292022705,0.0,1.18558597564697,5.48960304260254,0.0
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,13.0224313735962,0.0,1.00248289108276,1.31061720848083,0.0,0.319504827260971,2.30971956253052,4.99063062667847,0.172241374850273,0.0,0.374451249837875,0.0,3.50111675262451,0.0,-0.105069108307362,26.847728729248,0.0,10.9025850296021,4.25141477584839,2.78763628005981,0.820053517818451,-0.0434490218758583,26.3366813659668,15.4046936035156,1384.03002929688,1.88708662986755,38.8424377441406,0.114865086972713,,3.70326042175293,0.196149662137032,42.9835205078125,-0.0619923993945122,0.0,35.0064659118652,6.40582704544067,0.0,0.0,3.12244892120361,0.0
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,20.0422172546387,0.534522473812103,0.98686808347702,2.02921557426453,0.0,0.221201434731483,2.23819994926453,6.05711126327515,0.49361190199852,0.0,0.583110213279724,0.125,4.57508230209351,1.0,-0.286703169345856,36.043384552002,0.0,10.734148979187,21.5527992248535,3.44843506813049,0.703407526016235,0.0766535773873329,38.3251991271973,33.7646026611328,3568.05004882812,2.15418767929077,55.0962257385254,-0.0742662027478218,,10.6930046081543,0.174879387021065,64.3180313110352,0.14710733294487,0.0,67.7602233886719,11.8231449127197,0.0,0.142857149243355,5.55555534362793,0.0
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,12.2479257583618,0.0,1.30202662944794,1.53326976299286,0.0,0.102062076330185,2.65207195281982,5.3755087852478,0.433395177125931,0.0,0.164266422390938,0.0,2.69900560379028,0.0,-0.390625298023224,36.2293281555176,0.0,1.65096366405487,1.65096366405487,1.41643667221069,0.878511011600494,0.355043709278107,33.5265502929688,5.85380077362061,721.059997558594,0.955671787261963,40.7328796386719,-0.244541853666306,94.8899993896484,3.31403422355652,0.0633399710059166,38.8331260681152,0.0252142790704966,1.0,28.1595859527588,6.07438039779663,0.0,1.5,3.76923084259033,0.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,3.62589764595032,0.333333343267441,0.0680413842201233,0.20412415266037,0.144337564706802,0.0,0.106345199048519,0.659336924552917,0.315179973840714,0.0,0.102062076330185,0.0,0.358319312334061,1.0,-0.123790875077248,8.54893779754639,0.039283711463213,3.30192732810974,0.0,0.084078885614872,,-0.113162949681282,7.99627590179443,2.82842707633972,79.0199966430664,0.0185185186564922,9.32836818695068,0.13036136329174,30.2099990844727,0.0,0.00925925932824612,5.10656118392944,-0.0509975180029869,0.0,2.66418385505676,2.34375,0.0,0.0,1.1851851940155,0.0
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,13.7322540283203,0.0,2.86007118225098,2.81774926185608,0.226050779223442,2.7668342590332,9.6491298675537,9.29954814910889,0.476218432188034,7.0,3.53014969825745,0.0,7.39456701278687,0.0,-0.0604964196681976,72.7637405395508,0.182427614927292,0.0,10.3828754425049,5.76122808456421,0.524101436138153,-0.0944367721676826,35.3263473510742,0.0,370.079986572266,3.93559432029724,76.604736328125,-0.0868241041898727,,0.0,2.98768639564514,151.378875732422,-0.169190511107445,0.0,126.906349182129,2.72000002861023,0.0,0.0,0.83044981956482,0.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,6.8998122215271,0.0,1.49456429481506,1.78445708751678,0.0,0.0,1.14101088047028,1.81756365299225,0.124263778328896,0.0,0.235702261328697,0.0,1.66589295864105,1.0,-0.0354303121566772,10.7744693756104,0.0,1.5,0.5,0.580510377883911,0.639502584934235,-0.0288949124515057,10.3320922851562,4.1601676940918,486.010009765625,0.415213376283646,15.6641836166382,0.0151210743933916,17.0699996948242,2.40187382698059,0.122984565794468,11.6641836166382,-0.0129277408123016,0.0,10.3283681869507,2.55999994277954,0.0,0.0,2.28571438789368,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,5.29499959945679,0.0,0.164266422390938,0.492799282073975,0.0,0.0,0.257719904184341,1.11580193042755,0.165842816233635,0.0,0.142258897423744,0.0,0.603910386562347,0.0,-0.0894230082631111,10.1344566345215,0.0,3.30192732810974,0.333333343267441,0.368831038475037,0.796020925045013,0.00474289432168007,9.8303689956665,5.65685415267944,252.020004272461,0.133322894573212,11.9965543746948,0.000949233944993466,35.25,0.63245552778244,0.027377737686038,9.99655437469482,-0.0266120228916407,0.0,4.49827718734741,3.23966932296753,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,11.568244934082,0.942809045314789,0.527374505996704,1.215451836586,0.0,0.0,1.0506591796875,4.6453914642334,0.619730472564697,0.0,0.0,0.0,3.03185987472534,1.0,-0.526826977729797,37.3637847900391,0.0,2.94168281555176,0.0,2.16668128967285,0.745686650276184,0.434124976396561,34.5287055969238,1.59054148197174,849.080017089844,1.51986491680145,38.7902221679688,-0.296094715595245,128.529998779297,0.550321221351624,0.0,33.8709602355957,0.043993778526783,1.0,26.2208728790283,9.0740737915039,1.0,0.5,7.86419773101807,0.111111111938953
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,29.5560646057129,0.0,2.14458537101746,5.20675182342529,0.0,0.376815944910049,3.86987400054932,9.73105144500732,0.655428171157837,0.0,0.489859610795975,0.0,6.65281009674072,4.0,-0.405217409133911,67.9822845458984,0.0,0.0,9.47722816467285,4.62295722961426,0.910286664962769,0.0900684148073196,74.1736373901367,47.9925193786621,6959.10986328125,2.68895220756531,92.9803619384766,0.00338905141688883,135.220001220703,5.55773210525513,0.170461356639862,95.3260955810547,0.018142132088542,0.0,93.827537536621,18.5562133789062,2.0,0.0,11.2753019332886,1.77920365333557
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,6.45099401473999,0.0,0.78572165966034,2.12969565391541,0.0,0.0215165745466948,0.600189387798309,1.44459998607635,0.424832373857498,0.0,0.0,0.0,0.691696107387543,2.0,-0.145805135369301,20.1082782745361,0.0,1.0,1.0,0.470166146755219,0.789213120937347,-0.0699492841959,18.8585510253906,2.14913988113403,374.059997558594,0.153764322400093,19.4526996612549,0.0819326117634773,110.430000305176,0.447213590145111,0.0,14.1803245544434,-0.0518928803503513,1.0,11.9146118164062,4.13265323638916,2.0,0.0,6.40000009536743,1.44224953651428
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,13.8304109573364,0.0,3.49854326248169,3.24059462547302,0.332731068134308,3.65404272079468,12.5450944900513,11.8798761367798,0.448498070240021,6.0,5.06830549240112,0.0,10.7377500534058,0.0,-0.0744523406028748,66.0509872436523,0.299524575471878,0.0,15.1073951721191,9.60616397857666,,-0.0909023880958557,36.3746070861816,0.0,682.070007324219,8.11858654022217,83.6529998779297,-0.083433449268341,,0.0,4.93665933609009,157.730728149414,0.00487554026767612,0.0,121.165084838867,2.16659736633301,0.0,0.0,0.556454539299011,0.0
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,5.85852861404419,0.0,0.203784748911858,0.538451671600342,0.0,0.0330676548182964,0.427669137716293,1.6114194393158,0.139180034399033,0.0,0.27130451798439,0.0,1.08810913562775,0.0,-0.0531811341643333,12.1344566345215,0.0,6.28816270828247,2.38110160827637,0.688445866107941,0.828343331813812,-0.05316162109375,12.6644620895386,8.30252838134766,251.020004272461,0.288767278194427,17.1627388000488,0.0537345707416534,,0.0,0.0585863515734673,16.7162055969238,-0.0138701153919101,0.0,10.1624612808228,3.1640625,1.0,0.0,1.451247215271,0.0
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,17.5257148742676,0.63245552778244,1.64336168766022,2.35205149650574,0.0833333358168602,0.0785050094127655,1.98592889308929,5.25954675674438,0.504750072956085,0.0,0.58547580242157,0.0,3.76683783531189,1.0,-0.359530836343765,35.1711349487305,0.0360843911767006,9.3908166885376,3.14734530448914,2.75987672805786,0.907467007637024,0.168061748147011,33.5521278381348,8.84151935577393,2831.06005859375,1.45630633831024,48.5775451660156,-0.08365797996521,,3.66860318183899,0.190714806318283,48.7147789001465,0.001594407716766,0.0,44.4380416870117,10.518627166748,0.0,0.333333343267441,6.84297513961792,0.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,14.9741163253784,0.0,0.321975260972977,0.666666686534882,0.117851130664349,0.0555555559694767,0.736499011516571,3.85796165466309,0.837394177913666,0.0,0.312285453081131,0.0,2.53094530105591,0.0,-0.519023835659027,27.8723449707031,0.0294627826660872,14.9108333587646,3.30192732810974,1.64000129699707,0.788705110549927,-0.0902837142348289,28.3209190368652,11.9529457092285,2473.05004882812,0.97466778755188,34.0953903198242,0.398305952548981,46.1500015258789,1.04504311084747,0.0733043998479843,32.8735809326172,-0.283496201038361,0.0,30.9851036071777,12.3688888549805,0.0,1.78301441669464,7.42439746856689,0.0
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,14.232816696167,0.70710676908493,1.81525766849518,2.4996120929718,0.574761152267456,0.311660498380661,2.7825973033905,4.78406667709351,0.401483088731766,0.0,1.58842551708221,0.0,3.14935350418091,2.0,-0.188872843980789,24.3234062194824,0.458260327577591,1.44224953651428,9.35554885864258,2.0194628238678,0.923892080783844,0.0511606745421886,24.3283672332764,9.47784423828125,1939.03002929688,0.970782160758972,34.7670211791992,-0.138853892683983,43.3699989318848,10.9791650772095,0.700114965438843,34.6530113220215,0.122402802109718,0.0,35.4274826049805,6.85714292526245,0.0,0.0,3.75308632850647,0.16666667163372
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,15.6244707107544,0.0,4.0584545135498,3.30108642578125,0.0,0.50311952829361,3.22429609298706,4.21295833587646,0.807415962219238,6.0,0.096225045621395,0.142857149243355,3.29059624671936,0.0,-0.551313102245331,71.2654113769531,0.0,4.58965730667114,0.200000002980232,2.07146501541138,0.763940751552582,-0.0600395575165749,36.0364608764648,4.25379085540771,834.119995117188,0.90849369764328,93.1433334350586,0.464929014444351,,0.0,0.0577350258827209,64.3285522460938,-0.301689743995667,0.0,73.8994979858398,8.203125,2.0,0.0,5.86419773101807,0.090909093618393
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,16.746898651123,0.571428596973419,3.12832951545715,2.93808770179749,0.0,0.0830857455730438,4.39034080505371,8.74738883972168,0.473808616399765,0.0,0.0510310381650925,0.0,7.94208669662476,2.0,-0.322112530469894,50.4915390014648,0.0,7.54321908950806,0.47247040271759,4.06097221374512,0.689678966999054,0.221353486180305,51.0366020202637,4.20838594436646,1703.08996582031,2.92942762374878,64.7498016357422,-0.109405919909477,140.210006713867,3.37373065948486,0.0278125647455454,57.0192337036133,-0.14921361207962,1.0,61.1504821777344,9.474609375,0.0,0.5,8.08080768585205,0.5
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.47489356994629,0.0,0.454568654298782,0.577350258827209,0.0,0.0,0.0,0.0,0.0571735762059689,2.0,0.0,0.0,0.0,0.0,-0.0317894145846367,19.4255065917969,0.0,0.0,0.0,0.0,0.728919684886932,0.00320262531749904,6.90347480773926,0.0,13.0200004577637,0.0,14.6162281036377,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,18.6067218780518,0.0,5.75434112548828,5.0,0.875,8.13638210296631,23.7589130401611,17.2899150848389,0.602841317653656,12.0,11.3125,0.0,15.9015398025513,0.0,0.102716021239758,114.553039550781,0.941946685314178,0.0,0.0,13.7587175369263,0.577530384063721,-0.126361042261124,49.4208488464355,0.0,214.119995117188,10.7297611236572,133.881103515625,-0.694082379341125,0.0,0.0,13.5892601013184,318.319915771484,0.196705862879753,0.0,321.417358398438,2.33333325386047,0.0,0.0,0.478709995746613,0.0
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,14.117600440979,0.0,2.46598482131958,0.926776707172394,0.0,0.0,4.35928630828857,8.5757703781128,0.161327794194221,0.0,0.0,0.0,7.20456600189209,1.0,-0.123489819467068,41.8081436157227,0.0,8.99300861358643,0.0,5.49900245666504,0.670413911342621,0.112704828381538,41.0994491577148,0.0,1577.05004882812,4.75669145584106,53.7983322143555,-0.0732213258743286,102.779998779297,0.0,0.0,38.7608604431152,-0.00128925079479814,1.0,38.7608604431152,11.1111106872559,0.0,0.0,9.67901229858398,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,4.30806064605713,0.5,0.0481125228106976,0.288675129413605,0.0,0.0,0.0680413842201233,0.453263133764267,0.272876739501953,0.0,0.0,0.0,0.201184466481209,1.0,-0.183973640203476,8.54893779754639,0.0,0.333333343267441,0.0,0.0589255653321743,0.811001062393188,0.0750105679035187,6.99627590179443,1.41421353816986,154.020004272461,0.0,7.77074480056763,-0.0217447988688946,26.2999992370605,0.81649661064148,0.0,5.99627590179443,-0.00594064220786095,0.0,3.33209204673767,4.16666650772095,0.0,0.0,3.83999991416931,0.0
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.30864071846008,0.0,0.0,0.0,0.0,0.0,0.0,0.100000001490116,0.19018229842186,0.0,0.0,0.0,0.0,0.0,-0.0475455746054649,5.54893827438354,0.0,1.0,0.0,0.0,0.598984777927399,-0.0950911492109299,3.66418385505676,0.0,69.0199966430664,0.0,2.66418385505676,0.0475455746054649,40.4599990844727,0.0,0.0,1.77446901798248,0.0,0.0,0.0,3.0,2.0,0.0,4.0,0.333333343267441
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,13.122239112854,0.0,1.19766139984131,2.29106426239014,0.0833333358168602,0.486524313688278,2.66414952278137,4.36907386779785,0.537229537963867,0.0,0.722153306007385,1.14471423625946,2.50796866416931,2.0,-0.279238075017929,26.4033718109131,0.0279508493840694,5.08567523956299,9.74804782867432,1.6502298116684,0.91207218170166,0.00550627941265702,26.99338722229,11.0745363235474,1258.06005859375,0.968025505542755,42.3460502624512,0.0419515334069729,,5.64735412597656,0.170629993081093,46.259937286377,-0.178618982434273,0.0,40.2596130371094,6.71883678436279,1.0,0.0,3.2544379234314,0.650697648525238
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,11.3483715057373,0.0,0.725150883197784,1.36779630184174,0.0,0.167408898472786,1.4089457988739,3.77502131462097,0.514278054237366,0.0,0.247386604547501,0.0,2.77497601509094,2.0,-0.511246204376221,20.9888896942139,0.0,6.08364343643188,2.67269611358643,1.87325382232666,0.874869048595428,0.637030243873596,21.4922218322754,5.90705013275146,1375.06005859375,0.83457738161087,31.3461742401123,-0.697890937328339,,3.53277564048767,0.0866507217288017,34.9836082458496,0.460870683193207,0.0,33.5076141357422,5.96982145309448,0.0,0.0,2.96296286582947,0.25
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,12.5803623199463,0.0,0.810895681381226,1.24692618846893,0.144337564706802,0.100592233240604,1.53884994983673,4.01101112365723,0.292600810527802,1.0,0.176031038165092,0.5,2.6960437297821,0.0,-0.134140655398369,29.1527061462402,0.0559016987681389,15.7085065841675,0.333333343267441,1.83616948127747,0.823378503322601,-0.00453827995806932,24.308837890625,7.76046514511108,1384.05004882812,1.13809013366699,33.4543762207031,-0.0465527698397636,,0.31622776389122,0.0651501640677452,33.2329559326172,0.0805032402276993,0.0,32.9735794067383,7.85204076766968,0.0,0.0,4.25,0.0
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,9.09767532348633,0.63245552778244,0.394378215074539,1.03025674819946,0.0,0.0138888889923692,0.426767140626907,1.60436177253723,0.423531085252762,,0.117851130664349,0.0,1.02977311611176,,-0.318206131458282,17.6833953857422,0.0,3.96540641784668,2.52506470680237,0.661624610424042,0.803601443767548,0.129867836833,16.9928302764893,5.91147565841675,690.039978027344,0.280906409025192,22.8739528656006,0.0344964899122715,51.0499992370605,3.67871379852295,0.0226804614067078,21.2652988433838,-0.14877849817276,,19.3249225616455,6.55401659011841,,0.333333343267441,4.57142877578735,0.0
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,10.9390554428101,0.81649661064148,0.749529123306274,1.59689211845398,0.0555555559694767,0.192184686660767,1.65993511676788,3.69433355331421,0.411497235298157,1.0,0.838492631912231,0.0,2.76896333694458,1.0,-0.200779139995575,29.0361614227295,0.03125,7.31527996063232,6.9158091545105,2.05566787719727,0.791521072387695,-0.0584108382463455,24.2801055908203,15.8463182449341,682.039978027344,1.22985076904297,38.3384017944336,0.111133985221386,46.5299987792969,1.46086823940277,0.269987106323242,45.4412422180176,-0.0547018684446812,0.0,42.2206687927246,5.080078125,1.0,0.0,2.0,0.333333343267441
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,3.19646215438843,0.0,0.0645497217774391,0.40824830532074,0.0,0.0,0.0731925070285797,0.342947721481323,0.270549327135086,1.0,0.0,0.0,0.0,1.0,-0.091614805161953,14.2616920471191,0.0,0.0,0.0,0.0,0.572156488895416,-0.104217812418938,6.61592149734497,1.0,29.0300006866455,0.0,7.39039039611816,0.0605579502880573,37.2999992370605,0.0,0.0,7.86397123336792,0.0,0.0,0.0,2.25,1.0,0.0,4.0,0.5
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,12.8779001235962,0.0,0.730771243572235,2.08661222457886,0.0,0.136476889252663,1.34640765190125,3.30300855636597,0.625495433807373,2.0,0.388885170221329,0.5,2.08136105537415,0.0,-0.258042871952057,47.7025985717773,0.0,1.85314404964447,13.0013074874878,1.0916188955307,0.753478050231934,0.100383542478085,32.5595397949219,9.32117748260498,409.100006103516,0.558327436447144,51.3122634887695,-0.339187115430832,65.1800003051758,0.0,0.0928361415863037,68.1340713500977,0.233944743871689,0.0,65.3027725219727,8.58950614929199,2.0,0.0,4.80340242385864,0.25
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,3.86562442779541,0.0,0.105409257113934,0.81649661064148,0.0,0.0,0.0608580633997917,0.368487298488617,0.396464765071869,0.0,0.0,0.0,0.142576977610588,2.0,-0.204484328627586,11.0978765487671,0.0,1.0,0.333333343267441,0.0609845854341984,0.613518357276917,0.0623617954552174,8.32836818695068,2.82842707633972,65.0400009155273,0.0,10.8773059844971,0.0431462079286575,74.5999984741211,0.0,0.0,6.32836771011353,-0.2605941593647,0.0,5.32836771011353,3.9375,2.0,0.0,7.19999980926514,1.62865054607391
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,21.3375396728516,0.0,1.78852033615112,2.45419096946716,0.0,0.25381126999855,3.00793099403381,6.53256034851074,0.390258997678757,2.0,0.512657344341278,0.0,5.21079063415527,1.0,-0.127702385187149,268.971740722656,0.0,7.36047554016113,16.0930500030518,3.13977861404419,0.839789748191833,0.00400251802057028,56.198055267334,25.0875625610352,1246.07995605469,1.79381608963013,94.2851104736328,-0.118670113384724,73.120002746582,2.92665958404541,0.239813357591629,115.252990722656,0.0640123710036278,0.0,211.303253173828,10.7448015213013,1.0,0.0,5.88000011444092,0.25
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,15.0677423477173,0.333333343267441,1.82741415500641,2.37289905548096,0.144337564706802,0.286509424448013,2.03912138938904,4.37214756011963,0.39281564950943,0.0,0.273001730442047,0.5,2.79187536239624,0.0,-0.226131230592728,27.6289024353027,0.0559016987681389,13.929573059082,3.19322633743286,1.80444812774658,0.958135962486267,-0.0373818501830101,29.1871910095215,15.3481311798096,2316.05004882812,0.994552254676819,41.5986442565918,0.0991633385419846,,3.229984998703,0.0730766803026199,40.8707847595215,-0.0265794824808836,0.0,39.761058807373,8.79224395751953,1.0,0.0,5.25848817825317,0.0
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,22.1047954559326,0.0,1.59280776977539,4.69973373413086,0.0,0.346569418907166,3.01424336433411,7.30266427993774,0.765377283096313,0.0,0.670654773712158,2.06597971916199,5.10788440704346,4.0,-0.25816535949707,62.6656799316406,0.0,14.1607027053833,17.2200527191162,3.46980285644531,0.957039177417755,-0.0866265818476677,67.0589599609375,33.4767951965332,2634.14990234375,1.96815633773804,85.9731903076172,-0.072742260992527,235.630004882812,0.0,0.203464180231094,97.9801940917969,0.0328629799187183,0.0,99.2177658081055,13.7786178588867,5.0,0.0,7.37240076065063,4.14433002471924
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,6.84278678894043,1.0,0.490309447050095,1.22222220897675,0.196418553590775,0.118469752371311,1.16286623477936,2.84357500076294,0.562406480312347,0.0,0.792919993400574,0.0,2.30530047416687,2.0,-0.202841833233833,16.8723449707031,0.113402299582958,1.0,8.71337413787842,1.4118937253952,0.606069386005402,0.0747957304120064,15.9925518035889,5.24148273468018,420.049987792969,0.658945024013519,25.2056732177734,-0.230471298098564,,0.0,0.390577763319016,20.3209190368652,-0.0651848763227463,0.0,25.0829792022705,3.2925169467926,2.0,0.0,1.42687273025513,1.62865054607391
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,12.9658279418945,0.333333343267441,0.755706489086151,1.44411730766296,0.078567422926426,0.0716491192579269,1.14926862716675,3.68491554260254,0.343532621860504,0.0,0.63862419128418,0.125,2.60523915290833,0.0,-0.121860705316067,24.268913269043,0.03125,9.50418376922607,6.93978643417358,1.87910950183868,0.908763289451599,-0.151938214898109,25.6610164642334,18.2741298675537,1654.0400390625,0.993622481822968,35.8237571716309,0.0573077611625195,,2.48244976997375,0.16661824285984,35.4872283935547,0.123959191143513,0.0,32.0997619628906,7.71349859237671,1.0,0.0,4.11033010482788,0.0
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,12.4366445541382,0.646330416202545,0.244948968291283,0.901047587394714,0.0,0.0,0.409591197967529,2.68315649032593,0.571014583110809,0.0,0.19001992046833,0.0,1.7080545425415,0.0,-0.386050939559937,25.4578647613525,0.0,14.6162824630737,1.25397157669067,1.04990708827972,0.84430205821991,0.124246083199978,25.6570148468018,12.4944868087769,1302.05004882812,0.460962653160095,32.7043228149414,0.0232594627887011,60.2799987792969,0.522604525089264,0.0357750318944454,29.7084789276123,-0.223575279116631,0.0,24.6570148468018,10.7142858505249,1.0,0.476220309734344,7.421875,0.0
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,12.9813594818115,0.534522473812103,1.22873520851135,2.14877486228943,0.0833333358168602,0.47219306230545,2.62235641479492,4.02589321136475,0.53595107793808,0.0,0.608193516731262,0.5,2.20586681365967,2.0,-0.347445696592331,24.0433826446533,0.0279508493840694,1.65096366405487,7.53310680389404,1.43291473388672,0.846798360347748,0.139837875962257,23.9931087493896,8.07365989685059,1344.05004882812,0.846795797348022,36.6813087463379,-0.0393577180802822,,8.76936721801758,0.157329797744751,40.5396842956543,-0.150588676333427,0.0,35.3183097839355,6.62993574142456,0.0,0.0,3.34710741043091,0.142857149243355
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,15.445704460144,0.412740916013718,1.00482678413391,3.88125324249268,0.0,0.117655076086521,1.56826853752136,4.36311006546021,0.932417511940002,0.0,0.264858663082123,3.63872194290161,3.00996017456055,2.0,-0.762904047966003,43.5317001342773,0.0,6.63197565078735,4.09288930892944,1.8994026184082,0.721851170063019,0.658267617225647,42.1333465576172,7.6848201751709,1645.13000488281,1.02089488506317,60.6787757873535,-0.63554322719574,,2.71335864067078,0.0823836997151375,56.4076271057129,0.588702917098999,0.0,58.3582572937012,10.3469390869141,1.0,0.0,7.98676729202271,0.94494080543518
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,8.23898410797119,0.0,0.445177972316742,0.804737865924835,0.0,0.0771516785025597,0.86472499370575,2.0169792175293,0.366532981395721,2.0,0.189678534865379,0.0,1.28480136394501,0.0,-0.174161747097969,28.9744453430176,0.0,0.333333343267441,3.30192732810974,0.825921177864075,0.712936699390411,-0.0576232820749283,17.2318420410156,5.65685415267944,268.040008544922,0.273515462875366,25.1353168487549,0.0239135846495628,18.4599990844727,2.41710042953491,0.0642559081315994,31.99928855896,-0.00718636950477958,0.0,26.3351039886475,4.296875,0.0,0.200000002980232,2.25,0.0
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,9.79407691955566,0.5,0.304342657327652,0.78147441148758,0.0,0.0,0.370448738336563,1.86692380905151,0.396930009126663,2.0,0.142258897423744,0.0,1.16631376743317,0.0,-0.332251310348511,33.3344345092773,0.0,7.45430564880371,1.19055080413818,0.624105930328369,0.780148267745972,0.213571786880493,21.232120513916,7.37723922729492,385.049987792969,0.297938764095306,27.4010753631592,-0.0671512931585312,41.8199996948242,0.0,0.043919637799263,24.6821365356445,-0.0469579882919788,0.0,23.6706695556641,8.14404392242432,1.0,0.0,6.36999988555908,0.0
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,11.8190212249756,0.0,0.621722519397736,1.03125095367432,0.0,0.0700673311948776,1.04687249660492,3.08568215370178,0.26328906416893,2.0,0.24753525853157,0.200000002980232,2.22398972511292,0.0,-0.076519750058651,35.9199523925781,0.0,8.05471801757812,4.13085174560547,1.3208122253418,0.705294609069824,-0.0471463613212109,25.2875881195068,13.6343536376953,682.049987792969,0.793059766292572,34.9699668884277,-0.0450176931917667,,1.08274495601654,0.0841508135199547,37.2537956237793,0.000437161012087017,0.0,41.8374404907227,7.69526624679565,0.0,0.0,4.5,0.0
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,14.5595951080322,0.0,1.22670710086823,1.98477494716644,0.0,0.398520827293396,2.87041640281677,5.06316947937012,0.291775077581406,6.0,0.427037388086319,0.0,3.19599485397339,0.0,-0.0473481863737106,68.8254623413086,0.0,0.595275402069092,16.1332454681396,2.09383940696716,0.886071979999542,-0.0542925596237183,34.3746070861816,10.9242362976074,364.079986572266,1.20944762229919,57.7492179870605,-0.0322443544864655,40.4599990844727,0.0,0.164400517940521,88.6063537597656,-0.0217030700296164,0.0,76.0386962890625,6.62993574142456,2.0,0.0,3.34710741043091,0.16666667163372
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.02456390857697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.118922658264637,0.0,0.0,0.0,0.0,0.0,-0.0594613291323185,2.35998797416687,0.0,0.0,0.0,0.0,0.921348690986633,0.0,1.16618525981903,0.0,2.00999999046326,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,11.6607990264893,0.0,2.19089031219482,0.926776707172394,0.0,0.0,3.29203581809998,8.14529705047607,0.324194967746735,0.0,0.0,0.0,7.65718603134155,0.0,-0.25776344537735,38.5826110839844,0.0,1.47084140777588,0.0,4.77620124816895,0.519962728023529,0.207857683300972,34.3139381408691,0.0,685.059997558594,3.56829428672791,44.3260612487793,-0.19646829366684,110.959999084473,0.0,0.0,34.389705657959,0.125257968902588,1.0,35.8325004577637,7.40816307067871,0.0,0.5,6.12244892120361,0.0
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,12.3845481872559,0.0,0.838813781738281,3.13522124290466,0.0,0.114049226045609,1.25900554656982,2.94912719726562,0.468742489814758,0.0,0.124002821743488,0.0,2.04498720169067,4.0,-0.213988929986954,31.6839733123779,0.0,1.88988161087036,4.13085174560547,1.43785881996155,0.885168254375458,0.039333138614893,27.7901458740234,8.5908784866333,863.099975585938,0.70361715555191,44.4582748413086,0.091245673596859,71.5199966430664,3.91424512863159,0.0383675172924995,45.1969032287598,-0.0441547483205795,0.0,52.2169647216797,8.39273357391357,0.0,0.0,5.5,1.44224953651428
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,5.28974771499634,0.5,0.589073300361633,1.20710682868958,0.0,0.0,0.91981852054596,1.75136542320251,0.311242431402206,0.0,0.0,0.0,0.33557802438736,1.0,-0.270283311605453,20.6870937347412,0.0,0.0,0.0,0.0,0.504384994506836,0.206535488367081,20.7647323608398,0.0,154.050003051758,0.0,20.2653427124023,-0.106848865747452,87.4300003051758,0.0,0.0,8.99843120574951,0.0149754844605923,1.0,1.0,2.34375,0.0,0.0,2.66666674613953,0.0
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,6.43877744674683,0.0,0.310001134872437,0.98559856414795,0.0,0.0,0.277726292610168,1.30667591094971,0.274559199810028,0.0,0.339345902204514,2.67269611358643,0.831776738166809,0.0,-0.257948398590088,14.1599283218384,0.0,1.0,2.38110160827637,0.469137102365494,0.825787007808685,0.281851977109909,14.6618528366089,2.71847081184387,397.059997558594,0.238987594842911,18.5722637176514,-0.290753066539764,,0.0,0.0710250064730644,14.8280382156372,0.160171255469322,0.0,14.8246688842773,3.3950617313385,0.0,0.0,2.49307489395142,0.0
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,14.3969869613647,0.0,2.58399653434753,1.41957592964172,0.0,0.0,3.89029359817505,9.15103435516357,0.341792225837708,,0.142258897423744,0.0,8.21018314361572,,-0.258440911769867,51.2953643798828,0.0,5.32517290115356,0.333333343267441,5.11293649673462,0.810071170330048,0.201358571648598,42.2656745910645,5.51069116592407,850.070007324219,4.05038070678711,58.8993225097656,-0.194342568516731,110.959999084473,0.478091448545456,0.0655177310109138,49.6327514648438,0.0954204350709915,,46.1238098144531,8.22684288024902,,0.5,6.14400005340576,0.0
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,11.6245155334473,0.0,0.96083414554596,1.26256453990936,0.0,0.331546127796173,2.72970271110535,5.86903953552246,0.486324965953827,0.0,0.417773127555847,0.0,4.54733562469482,2.0,-0.114097781479359,34.5244216918945,0.0,4.19578075408936,12.7624530792236,3.71890878677368,0.782684326171875,-0.0961565524339676,29.6756954193115,14.3636169433594,296.059997558594,2.40251278877258,47.0190200805664,0.0597569458186626,,0.0,0.346851021051407,65.8111114501953,-0.08978271484375,0.0,53.3403434753418,6.01171875,0.0,0.0,2.49343585968018,0.200000002980232
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,2.73203825950623,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1127.91345214844,0.0,0.0,0.0,0.0,1.0,-902.330749511719,46.0090942382812,0.0,0.0,0.0,0.0,,338.374053955078,33.2377510070801,0.0,4.05000019073486,0.0,10.6468143463135,0.0,86.25,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,3.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,3.83396482467651,0.0,0.0745356008410454,0.288675129413605,0.0,0.0,0.086066298186779,0.756193578243256,0.0549920089542866,,0.102062076330185,0.0,0.427994102239609,,-0.0175801925361156,7.77446889877319,0.0,6.08364343643188,0.0,0.242140486836433,0.459348291158676,-0.00918847601860762,7.33209180831909,3.04182171821594,127.01000213623,0.0286887660622597,8.66418361663818,-0.000699272553902119,20.2299995422363,0.0,0.0143443830311298,5.66418409347534,-2.80631793430075e-05,,1.33209192752838,2.34375,,0.0,1.5,0.0
-InChI%3D1S%2FCBrN%2Fc2-1-3,2.91117453575134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.11546678841114,0.0,0.0,0.0,0.0,0.0,-0.0575265251100063,46.6180801391602,0.0,0.0,0.0,0.0,0.661064982414246,-0.000206869022804312,7.81886053085327,0.0,2.01999998092651,0.0,7.75825214385986,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,15.9510536193848,2.51648926734924,0.782682538032532,3.24673223495483,0.0,0.115710437297821,1.33146333694458,3.79345273971558,1.05155885219574,1.0,0.276854544878006,0.0,2.41224527359009,4.0,-0.558466255664825,48.0001564025879,0.0,5.83003234863281,7.40534687042236,1.51451098918915,0.707259595394135,0.0591758377850056,38.6269454956055,17.3613338470459,1066.11999511719,0.757214725017548,60.7958450317383,0.220341101288795,95.9700012207031,1.00009059906006,0.0817336365580559,63.0229530334473,-0.616881966590881,0.0,60.5966949462891,11.7438020706177,0.0,0.608220219612122,7.82840251922607,1.19526600837708
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,13.4619693756104,0.0,0.423495441675186,1.10517168045044,0.0,0.0,0.594517946243286,3.24703359603882,0.483245104551315,0.0,0.262188702821732,0.0,2.09905982017517,0.0,-0.255950272083282,26.6833953857422,0.0,16.9528312683105,2.21892499923706,1.38088130950928,0.917396247386932,-0.0325442887842655,28.3249225616455,15.897159576416,1473.0400390625,0.580627024173737,37.2067565917969,0.085862934589386,40.5800018310547,1.32820665836334,0.0459180399775505,34.0956687927246,-0.147970616817474,0.0,27.3249225616455,10.222222328186,0.0,0.608220219612122,6.68244552612305,0.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,13.1575727462769,1.26491105556488,0.34552201628685,0.947694182395935,0.0,0.0448895953595638,0.689586639404297,3.31069374084473,0.550307333469391,0.0,0.168393835425377,0.0,2.02693772315979,2.0,-0.373200178146362,26.0978755950928,0.0,16.0009994506836,4.32963848114014,1.26641654968262,0.766145646572113,0.20719438791275,25.9925518035889,16.7202339172363,1430.0400390625,0.595686554908752,33.5414886474609,-0.0427294597029686,52.5999984741211,0.70085734128952,0.050458237528801,35.317195892334,-0.318189740180969,0.0,34.645565032959,10.7799997329712,0.0,0.200000002980232,6.42804956436157,0.200000002980232
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,5.09385824203491,0.0,0.117851130664349,0.20412415266037,0.0,0.0,0.253933906555176,1.25107300281525,0.00121357454918325,,0.0721687823534012,0.0,0.713712811470032,,-0.000279268540907651,8.0,0.0,7.73231601715088,0.0,0.407100260257721,0.847206711769104,-0.000278649618849158,8.0,3.96540641784668,268.0,0.123928338289261,9.0,-4.63812102680095e-05,0.0,0.5,0.0226804614067078,7.0,-2.44767352342024e-06,,3.0,3.11111116409302,,0.0,1.79999995231628,0.0
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,13.6243925094604,0.970983564853668,0.64108020067215,1.61520767211914,0.0,0.052069615572691,1.04144847393036,4.32777738571167,0.460017919540405,0.0,0.182469829916954,0.0,3.05996179580688,1.0,-0.217294499278069,26.8723449707031,0.0,12.6762380599976,6.89726161956787,1.96998369693756,0.6515052318573,0.0593535155057907,25.9925518035889,19.0980911254883,1994.05004882812,1.34899568557739,36.0953903198242,-0.117039069533348,,1.86484360694885,0.0437819585204124,39.317195892334,0.107999637722969,0.0,45.3047866821289,9.474609375,3.0,0.0,6.09418296813965,0.92028933763504
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,13.9604425430298,0.0,0.900179088115692,1.67076325416565,0.0,0.0745356008410454,1.28525996208191,3.46250462532043,0.221172869205475,0.0,0.368390560150146,0.25,2.23682713508606,0.0,-0.186606049537659,23.079963684082,0.0,6.14065170288086,3.27389073371887,1.2901850938797,0.833385229110718,0.165028631687164,24.1632976531982,12.7102041244507,1654.03002929688,0.725323855876923,32.3847160339355,-0.158543229103088,27.9599990844727,6.40648508071899,0.117741622030735,31.9942226409912,0.112170286476612,0.0,24.3570995330811,8.74089527130127,0.0,0.0,5.86419773101807,0.0
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,15.3218173980713,0.471404522657394,1.00164437294006,2.25423812866211,0.078567422926426,0.207344710826874,1.94238328933716,4.33819580078125,0.886712074279785,2.0,0.617656052112579,0.0,2.88491129875183,2.0,-0.559253811836243,49.3350105285645,0.0288675129413605,1.57780849933624,10.0921936035156,1.86367797851562,0.738881707191467,0.29700893163681,35.3342971801758,11.0652961730957,1199.10998535156,0.98779582977295,55.9228210449219,-0.28104293346405,,3.23540425300598,0.147609978914261,64.8817825317383,0.130621001124382,0.0,67.1819458007812,9.46745586395264,0.0,0.0,5.09342575073242,0.111111111938953
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,18.7400798797607,0.543690204620361,1.89100027084351,3.11484742164612,0.078567422926426,0.12015949934721,1.81360375881195,4.82290697097778,0.625993251800537,0.0,0.590638935565948,0.25,3.28390169143677,1.0,-0.283996939659119,35.1778411865234,0.0430331490933895,11.0891923904419,4.62200021743774,2.03958749771118,0.900187373161316,-0.0151806613430381,36.5707473754883,16.3088397979736,3166.07006835938,0.955175757408142,51.9783363342285,-0.102268852293491,,5.37931966781616,0.204523503780365,49.0339584350586,0.0556135140359402,0.0,46.5877494812012,11.9234399795532,0.0,0.400594353675842,8.06584358215332,0.0
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,11.3666276931763,0.0,1.05971682071686,3.42009282112122,0.0,0.185758993029594,1.5284651517868,2.9913158416748,0.669961452484131,0.0,0.189678534865379,0.25,1.79952001571655,2.0,-0.306460589170456,33.6772689819336,0.0,0.333333343267441,4.32963848114014,1.24403214454651,0.691987335681915,-0.213711097836494,31.4720516204834,5.9111213684082,709.090026855469,0.64859277009964,51.273250579834,0.20729586482048,87.1399993896484,5.36573028564453,0.0614002831280231,45.5094223022461,0.0475256852805614,0.0,34.4396209716797,6.40582704544067,1.0,0.0,4.76470565795898,0.595275402069092
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,4.73167085647583,0.0,0.525750935077667,1.20710682868958,0.0,0.0,0.626202881336212,0.999393343925476,0.0844352319836617,0.0,0.0,0.0,0.102062076330185,0.0,-0.0301410686224699,7.77446889877319,0.0,0.5,0.0,0.0,0.770095646381378,-0.0126671520993114,6.33209180831909,0.0,214.009994506836,0.0,8.99627590179443,0.000635935924947262,20.2299995422363,0.0,0.0,6.66418409347534,-4.53322791145183e-05,0.0,1.0,2.34375,1.0,0.0,2.66666674613953,0.0
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,9.81225776672363,0.0,1.72354829311371,2.03544330596924,0.0,0.292894273996353,1.90344846248627,2.98600840568542,0.268598765134811,0.0,0.17817260324955,1.0,1.82686865329742,1.0,-0.130628883838654,22.3421745300293,0.0,0.0,1.65096366405487,1.01926302909851,0.78235524892807,-0.0144954202696681,19.0563793182373,0.0,842.059997558594,0.72777646780014,27.6357707977295,-0.0335677973926067,,3.77047395706177,0.0505042672157288,31.883472442627,0.0521466694772243,0.0,25.6315822601318,4.24489784240723,0.0,0.0,2.53439998626709,0.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,11.0940160751343,1.41714465618134,0.687337934970856,1.96120929718018,0.0,0.115376368165016,1.31305491924286,3.44985365867615,0.730861186981201,0.0,0.533011436462402,0.0,2.38159418106079,1.0,-0.126953318715096,27.4212837219238,0.0,2.60102272033691,15.1241436004639,1.62139940261841,,-0.251307457685471,26.6567363739014,15.9185342788696,834.070007324219,0.926616668701172,41.3134727478027,-0.146527543663979,127.449996948242,0.0,0.11434417963028,48.6331558227539,0.230812728404999,0.0,44.1858177185059,6.48148155212402,5.0,0.0,3.16534781455994,2.4663667678833
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,8.12933444976807,0.0,0.46669140458107,1.63128232955933,0.0,0.107677571475506,0.9360431432724,2.02767515182495,0.214048847556114,0.0,0.151780605316162,0.0,1.22511601448059,4.0,-0.0482692793011665,20.9523086547852,0.0,0.5,5.45069169998169,0.715298771858215,0.655240595340729,0.0228537023067474,19.0445117950439,5.67623996734619,289.079986572266,0.334464758634567,27.5937900543213,0.0647455826401711,112.360000610352,2.30526971817017,0.0498838983476162,29.4842166900635,-0.147315219044685,0.0,28.8404808044434,5.55765581130981,1.0,0.0,3.25,2.07621812820435
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,12.2131633758545,0.5,2.09599328041077,1.50412690639496,0.0,0.0,3.26287221908569,6.1216926574707,0.284359306097031,0.0,0.0,0.0,5.14186000823975,1.0,-0.241308927536011,34.4548568725586,0.0,0.56462162733078,0.25,3.25746941566467,0.897683024406433,0.20266580581665,34.3120613098145,2.21041893959045,1159.05004882812,2.11401557922363,46.8755722045898,-0.098823457956314,86.7099990844727,3.19577169418335,0.0,37.5733680725098,-0.0204157624393702,1.0,36.1652183532715,7.30246925354004,0.0,0.0,6.22222232818604,0.0
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,12.245964050293,0.0,0.790209114551544,2.38902163505554,0.0,0.131484463810921,1.33779466152191,3.73855066299438,0.330427646636963,0.0,0.366992384195328,1.0,2.43786215782166,2.0,-0.121894910931587,32.9456062316895,0.0,10.8801965713501,5.63006162643433,1.69425964355469,0.789630770683289,-0.0595823004841805,35.3634338378906,17.2312812805176,863.070007324219,0.939475119113922,44.3205490112305,-0.00379008566960692,107.699996948242,0.0,0.103810988366604,44.0454406738281,0.0678284093737602,0.0,38.0454406738281,7.48611116409302,2.0,0.0,4.34567880630493,1.5
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,9.70916080474854,0.400000005960464,2.26160097122192,1.215451836586,0.0,0.0,4.25147008895874,6.72856330871582,0.478371769189835,0.0,0.0,0.0,3.07140851020813,0.0,-0.358653157949448,32.5893135070801,0.0,0.0,0.0,1.79480946063995,0.755408346652985,0.239044800400734,30.6388301849365,1.0,397.070007324219,0.954594135284424,38.5858688354492,-0.154271006584167,118.25,0.814325273036957,0.0,30.2580890655518,-0.135061085224152,1.0,17.4464111328125,5.61224508285522,1.0,0.5,4.59183692932129,0.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.20306777954102,0.0,0.150000005960464,0.288675129413605,0.144337564706802,0.0,0.212132036685944,0.956023514270782,0.155081227421761,0.0,0.0,0.5,0.597213566303253,0.0,-0.111370421946049,12.847728729248,0.0559016987681389,1.0,0.0,0.150000005960464,0.733077883720398,0.0383092723786831,8.33452606201172,1.0,114.029998779297,0.0,11.9192867279053,-0.00447946460917592,63.189998626709,0.0,0.0,5.33957052230835,0.0,0.0,0.0,1.63265311717987,0.0,0.0,0.979591846466064,0.0
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,8.37831497192383,0.0,0.252519905567169,0.901047587394714,0.0,0.0,0.330944657325745,1.8179452419281,0.183363944292068,0.0,0.0721687823534012,0.5,1.15537774562836,0.0,-0.162602126598358,16.7999401092529,0.0,9.56307411193848,0.825481832027435,0.664107263088226,0.683828115463257,0.137566208839417,16.1632976531982,5.81609010696411,690.049987792969,0.312156647443771,20.3261127471924,-0.115240670740604,97.7799987792969,0.0,0.0226804614067078,16.1632976531982,0.06144829839468,0.0,15.1046934127808,7.30246925354004,0.0,0.0,6.22222232818604,0.0
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,17.6871891021729,1.06904494762421,0.526099443435669,0.98559856414795,0.0,0.0,1.03025674819946,5.05840015411377,0.536209285259247,0.0,0.0,0.0,2.90082335472107,2.0,-0.334569275379181,29.0978755950928,0.0,16.182544708252,1.06664621829987,1.89997231960297,0.90479439496994,0.124197535216808,26.9925518035889,12.4563493728638,3839.0400390625,1.04085147380829,31.5414905548096,-0.0349373295903206,52.5999984741211,2.24943399429321,0.0,32.3209190368652,0.0354279801249504,0.0,31.3209190368652,18.3673477172852,0.0,0.142857149243355,15.7526750564575,0.142857149243355
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,9.93317699432373,0.0,0.801852881908417,1.4066948890686,0.0,0.394132077693939,2.38675689697266,3.62600493431091,0.229722589254379,5.0,0.206568524241447,0.0,2.02002215385437,2.0,0.0272514652460814,54.4726943969727,0.0,0.0,9.1254653930664,1.01001107692719,0.47870260477066,-0.0752719342708588,25.0318050384521,0.0,14.0799999237061,0.458130538463593,42.2883987426758,-0.122439339756966,34.1399993896484,0.0,0.0955731347203255,81.9136734008789,-0.0322349928319454,0.0,78.7167434692383,4.24489784240723,0.0,0.0,2.02040815353394,0.5
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,12.2235727310181,0.5,0.657960414886475,1.23438096046448,0.096225045621395,0.020833333954215,1.13754570484161,3.97399973869324,0.412265479564667,0.0,0.487523853778839,1.5,2.89336085319519,0.0,-0.400818735361099,29.7566547393799,0.0360843911767006,9.22886180877686,4.70796251296997,2.03223919868469,0.82326328754425,0.360644429922104,28.3329582214355,12.3759098052979,1024.06005859375,1.24576437473297,41.305248260498,-0.303841650485992,,1.12478840351105,0.153978303074837,37.171085357666,0.231905117630959,0.0,32.3316383361816,7.51300716400146,1.0,0.0,4.26035499572754,0.0
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,11.7239799499512,0.0,2.92533493041992,2.89213728904724,0.0,0.0897791907191277,1.85770428180695,3.06044721603394,0.352139979600906,5.0,0.719786286354065,0.0,2.68509030342102,0.0,-0.152213901281357,55.3382377624512,0.0,3.5395290851593,1.5,1.65385806560516,0.635616838932037,0.0288239698857069,27.4228706359863,7.58543252944946,336.059997558594,0.713439524173737,61.4646072387695,-0.0950807183980942,,0.0,0.358774691820145,35.6584358215332,0.0345759019255638,0.0,59.6902694702148,4.03292179107666,0.0,0.0,3.02972650527954,0.0
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,13.1371536254883,1.0,0.891286194324493,1.9415180683136,0.0,0.102062076330185,1.48969662189484,3.67634153366089,0.444013297557831,0.0,0.164266422390938,0.0,2.59409713745117,1.0,-0.440693289041519,33.4615631103516,0.0,1.93097877502441,1.89484846591949,1.21840238571167,0.945673823356628,0.405420958995819,32.4831008911133,6.11400985717773,1339.06005859375,0.812628924846649,39.388542175293,-0.176020309329033,82.6699981689453,4.96909332275391,0.0633399710059166,42.2247505187988,-0.0648840069770813,1.0,36.9753074645996,7.69526624679565,0.0,0.5,5.47919130325317,0.0
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,19.5999984741211,0.534522473812103,1.20931839942932,3.35943198204041,0.0,0.199823915958405,1.99712836742401,5.33173513412476,0.858286559581757,1.0,0.329381465911865,0.0,3.43300366401672,1.0,-0.442383587360382,50.2622680664062,0.0,14.5121641159058,10.8246412277222,2.23324537277222,0.787920832633972,-0.0672165527939796,42.8561096191406,24.5746726989746,2291.09008789062,1.20035684108734,66.4170913696289,0.291839957237244,71.3499984741211,4.68361234664917,0.0918058082461357,69.3166122436523,-0.322464466094971,0.0,66.4940414428711,13.6930475234985,0.0,0.200000002980232,8.77198314666748,0.0
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,15.8266744613647,0.577350258827209,1.86685609817505,2.38108277320862,0.614044845104218,0.193447262048721,2.52641367912292,5.44218969345093,0.443552732467651,,1.42517483234406,0.0,3.73289752006531,,-0.235689505934715,27.3234062194824,0.475270658731461,11.5209045410156,5.31624794006348,2.50396299362183,0.827167689800262,0.0590870305895805,28.6604595184326,15.2958040237427,2649.03002929688,1.29267776012421,38.7670211791992,-0.121481396257877,39.439998626709,6.24484920501709,0.656903982162476,33.988826751709,0.134320378303528,,35.0953903198242,8.34714031219482,,0.25,5.04166650772095,0.0
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,12.2741861343384,0.471404522657394,0.62724781036377,1.35191607475281,0.096225045621395,0.0798326954245567,1.26727521419525,3.94584107398987,0.479863971471786,0.0,0.465451836585999,1.5,2.73677349090576,1.0,-0.40420737862587,31.5311241149902,0.0360843911767006,9.22886180877686,4.70796251296997,1.86054420471191,0.920079469680786,0.343611121177673,31.8893566131592,12.3759098052979,1059.06994628906,1.09915542602539,43.9694328308105,-0.302956193685532,,1.12478840351105,0.133903786540031,42.4994506835938,0.202382758259773,0.0,37.6600074768066,7.71349859237671,1.0,0.0,4.11033010482788,0.111111111938953
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,8.45307636260986,0.0,0.330037713050842,1.01474142074585,0.0,0.0240562614053488,0.527670443058014,1.84429216384888,0.319087892770767,1.0,0.107038088142872,0.0,1.14014768600464,1.0,-0.115065261721611,23.6216793060303,0.0,4.25141477584839,2.00414514541626,0.666793763637543,0.823026895523071,-0.0744911357760429,16.9482917785645,9.17985534667969,394.040008544922,0.308752596378326,22.0000343322754,0.0461551249027252,49.6599998474121,1.19389832019806,0.0263114888221025,23.2123699188232,0.00142530095763505,0.0,19.3980274200439,5.77777767181396,1.0,0.0,3.96000003814697,0.125
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,9.34147834777832,0.0,0.670190572738647,1.24456429481506,0.0,0.151864215731621,1.16583096981049,2.27131295204163,0.263285994529724,,0.184195280075073,0.0,1.06239056587219,,-0.211180791258812,30.9199523925781,0.0,1.65096366405487,2.40685200691223,0.713097870349884,0.764936923980713,0.164931923151016,19.0664920806885,6.4474196434021,394.049987792969,0.335849225521088,28.6062393188477,-0.107838593423367,35.8300018310547,1.8685519695282,0.0653127580881119,35.3469047546387,0.0185884088277817,,19.508487701416,5.18559551239014,,0.0,3.59183669090271,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,9.85009288787842,0.0,0.481305956840515,1.03025674819946,0.0,0.0372678004205227,0.669819056987762,2.61090803146362,0.181324198842049,0.0,0.536210417747498,1.5,1.80428862571716,0.0,-0.151614397764206,18.079963684082,0.0,7.41127014160156,3.92513632774353,1.12569379806519,0.744486331939697,0.118533045053482,19.9971122741699,11.4511032104492,884.030029296875,0.595653831958771,25.077075958252,-0.0335477255284786,,1.76976454257965,0.174161031842232,23.6618518829346,-0.0346460863947868,0.0,20.6618518829346,5.32544374465942,0.0,0.0,3.26326751708984,0.0
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,11.9580812454224,0.25,0.445908010005951,0.885265052318573,0.0,0.0976826399564743,1.05579257011414,3.04065036773682,0.426489025354385,1.0,0.155437618494034,0.0,2.05148530006409,1.0,-0.25822725892067,27.6216793060303,0.0,5.81049728393555,3.30192732810974,1.33353197574615,0.587208867073059,0.0738404244184494,21.446569442749,10.6467142105103,1138.0400390625,0.709822356700897,27.2214088439941,-0.0806569904088974,29.5400009155273,3.5051908493042,0.0518248938024044,34.5335540771484,0.0490607656538486,0.0,34.8369598388672,8.22684288024902,0.0,0.0,4.26666688919067,0.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,8.31918334960938,0.142857149243355,0.316794484853745,1.01474142074585,0.0,0.0196418557316065,0.435097366571426,1.58411419391632,0.29498416185379,0.0,0.164266422390938,0.0,1.07918167114258,0.0,-0.144952550530434,16.268913269043,0.0,2.33481526374817,2.40685200691223,0.628866016864777,0.802279353141785,-0.0213297419250011,15.4948320388794,7.18844223022461,602.039978027344,0.280694365501404,20.712760925293,0.0125794867053628,67.8399963378906,2.05947661399841,0.0344681032001972,19.2144832611084,-0.0158577356487513,0.0,16.8548202514648,5.77777767181396,1.0,0.0,3.96000003814697,0.0
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,5.12324857711792,0.0,1.57687592506409,1.65470051765442,0.0,0.162194401025772,0.909124553203583,0.698866784572601,0.310190379619598,2.0,0.0,0.0,0.0,1.0,-0.100523799657822,23.9744453430176,0.0,0.0,0.0,0.0,0.454777300357819,-0.135374665260315,10.5676584243774,0.0,58.0400009155273,0.0,25.9583568572998,0.0808032751083374,37.2999992370605,0.5,0.0,18.392126083374,0.0,0.0,0.0,1.85185182094574,1.0,0.0,2.66666674613953,0.5
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,13.4294443130493,1.5,0.666405558586121,1.75390350818634,0.0,0.0642559081315994,1.1301417350769,3.21914744377136,0.617927670478821,3.0,0.175366476178169,0.0,2.32110929489136,1.0,-0.570042788982391,51.8865509033203,0.0,3.54556488990784,3.14734530448914,1.30274033546448,0.859306693077087,0.51184868812561,36.5924949645996,8.86721420288086,776.080017089844,0.725354433059692,47.470386505127,-0.223836541175842,54.5699996948242,1.21331775188446,0.0665826052427292,53.6107788085938,-0.117841273546219,1.0,64.8224487304688,8.44444465637207,0.0,1.5,5.37890625,0.0
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,15.1983518600464,1.35477125644684,1.09137368202209,2.52571153640747,0.117851130664349,0.267869472503662,2.41969585418701,5.91994714736938,0.996331989765167,0.0,0.473958820104599,3.63872194290161,4.81633806228638,3.0,-0.759518623352051,43.7022590637207,0.20412415266037,1.0,5.50270652770996,2.80532360076904,0.933146357536316,0.681259274482727,41.7238388061523,3.46139478683472,1609.13000488281,1.55746257305145,55.8752975463867,-0.659790098667145,,4.031494140625,0.434162110090256,62.2293128967285,0.261423617601395,0.0,65.7801742553711,9.27392292022705,1.0,0.090909093618393,5.7362961769104,1.42381393909454
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,11.599401473999,0.79527074098587,0.497386634349823,1.48614585399628,0.0,0.0387847423553467,0.78269076347351,2.75942301750183,0.692877769470215,0.0,0.0721687823534012,0.0,1.68989014625549,2.0,-0.33358496427536,25.592321395874,0.0,7.43776512145996,5.09290552139282,1.01620769500732,0.96186500787735,-0.0141092110425234,23.4911079406738,10.9513111114502,1101.06994628906,0.507524609565735,31.5937900543213,0.10906533151865,122.209999084473,1.36540818214417,0.0226804614067078,31.8435859680176,-0.299483686685562,0.0,30.926685333252,9.90397834777832,2.0,0.0,7.19999980926514,1.19526600837708
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,8.95394420623779,0.471404522657394,0.349240839481354,0.696923434734344,0.0,0.0,0.260428100824356,1.61673283576965,0.433716803789139,0.0,0.0,0.0,0.847333788871765,0.0,-0.189228624105453,15.3234071731567,0.0,3.56403374671936,0.333333343267441,0.577868759632111,0.743377089500427,-0.18301248550415,13.6604595184326,3.01468515396118,1000.03002929688,0.225805878639221,15.3246440887451,0.262769639492035,38.689998626709,1.94416129589081,0.0,13.5452136993408,-0.0901397466659546,0.0,11.3283681869507,8.59171581268311,1.0,0.333333343267441,9.91735553741455,0.0
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,29.2009086608887,5.69205045700073,2.96679353713989,6.00155115127563,0.246399641036987,0.368632912635803,4.62308788299561,9.67719078063965,1.57714867591858,0.0,0.922935426235199,0.0,7.09108352661133,2.0,-0.595368981361389,60.4280853271484,0.116153903305531,20.6013145446777,10.5487842559814,4.05721950531006,0.797035396099091,-0.0931890979409218,59.1438407897949,26.9369201660156,8786.1396484375,2.88252711296082,91.0571899414062,-0.405393540859222,,9.04870414733887,0.337295293807983,99.3896560668945,0.444290906190872,0.0,117.581680297852,17.6399993896484,6.0,1.42467141151428,11.2753019332886,3.47503423690796
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,23.7349700927734,0.534522473812103,2.27511954307556,3.30622220039368,0.0,0.201282918453217,3.52833533287048,8.08390712738037,0.380819082260132,0.0,0.358312129974365,0.0,5.55687665939331,1.0,-0.197958528995514,36.3234062194824,0.0,13.1348848342896,9.34417724609375,3.8485734462738,0.962579905986786,0.0370870716869831,36.6604614257812,17.738374710083,6447.02978515625,2.95050573348999,52.763298034668,-0.0235387235879898,,14.5930967330933,0.1397545337677,55.3209190368652,-0.0683582946658134,0.0,52.988826751709,14.0741357803345,0.0,0.200000002980232,9.43638515472412,0.0
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,13.5185022354126,0.0,1.45091605186462,1.83601915836334,0.096225045621395,0.116793312132359,2.24634003639221,5.00952100753784,0.615638494491577,1.0,0.308012455701828,0.5,3.93330073356628,0.0,-0.57784241437912,40.8942909240723,0.0372678004205227,0.25,1.31037068367004,1.57692515850067,0.767191469669342,0.52204954624176,35.3296318054199,1.08738040924072,1215.08996582031,1.187131524086,47.9356880187988,-0.417665988206863,,3.10068774223328,0.113878808915615,45.9042587280273,0.249384582042694,1.0,47.194896697998,6.96320009231567,0.0,1.5,4.56599283218384,0.0
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,5.53414583206177,1.0,0.227670907974243,0.743570029735565,0.078567422926426,0.0448895953595638,0.488132447004318,1.5522872209549,0.382737040519714,0.0,0.514865815639496,0.0,1.03326463699341,2.0,-0.252007007598877,13.3234071731567,0.0255155190825462,3.96540641784668,4.24264049530029,0.586029410362244,0.642441630363464,0.191299796104431,13.3283681869507,6.87156677246094,146.029998779297,0.228284925222397,19.8773059844971,-0.194822862744331,,0.0,0.0816021412611008,17.6567363739014,0.0642627403140068,0.0,11.7670211791992,2.80276823043823,0.0,0.0,1.20982992649078,0.25
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,10.3129959106445,0.0,0.611441671848297,1.18384337425232,0.0,0.0422577112913132,0.887323915958405,2.69405269622803,0.352271318435669,3.0,0.326454192399979,2.67269611358643,1.92209410667419,0.0,-0.323868244886398,40.5782127380371,0.0,3.96540641784668,3.72966551780701,1.02991676330566,0.799548923969269,0.332010716199875,24.1846942901611,5.8085036277771,436.070007324219,0.569130718708038,38.804874420166,-0.30659219622612,,0.0,0.100482150912285,36.648365020752,0.130845993757248,0.0,39.5762329101562,5.55765581130981,0.0,0.0,3.49519896507263,0.0
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,12.9066362380981,0.0,1.86937499046326,2.32824087142944,0.144337564706802,0.236668154597282,1.84209561347961,3.51350402832031,0.260076344013214,1.0,0.249296993017197,0.5,2.16137981414795,0.0,-0.143491640686989,29.5671863555908,0.0559016987681389,6.50133085250854,2.10257887840271,1.42522156238556,0.801192045211792,-0.0145787950605154,24.4747428894043,10.6328945159912,1469.05004882812,0.809523463249207,36.1185607910156,0.0407898910343647,,3.04879641532898,0.0798094049096107,33.6162338256836,-0.0060630259104073,0.0,30.6650543212891,6.84000015258789,1.0,0.0,4.4963264465332,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,8.95737648010254,0.5,0.5357546210289,1.1721693277359,0.0,0.101631566882133,0.984261572360992,2.15657901763916,0.281643688678741,0.0,0.205950379371643,0.0,1.25079143047333,0.0,-0.262195020914078,15.9089260101318,0.0,0.5,4.61053943634033,0.765044212341309,0.906492054462433,0.203986078500748,15.3286466598511,5.33041000366211,659.030029296875,0.35068091750145,21.5455856323242,-0.0866204723715782,41.8199996948242,6.95548009872437,0.0710051730275154,21.1587371826172,-0.00804044865071774,0.0,16.9928302764893,5.18559551239014,1.0,0.0,3.27272725105286,0.0
-InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,40.2639694213867,33.3705062866211,2.81736421585083,5.98021411895752,0.0,0.556731581687927,6.01613283157349,14.7833919525146,4.49943447113037,0.0,1.30862820148468,0.0,10.4157218933105,0.0,-1.47924387454987,104.106414794922,0.0,1.86484706401825,0.0,7.46919345855713,0.944288730621338,-1.87640750408173,100.272506713867,29.8725090026855,17864.349609375,4.62167501449585,156.992370605469,1.39015066623688,,0.0,0.44328299164772,216.774139404297,-0.684508621692657,0.0,210.580856323242,26.9274368286133,21.0,11.4561491012573,12.5641832351685,0.0
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,17.54345703125,0.534522473812103,1.041219830513,1.87707018852234,0.0,0.144641861319542,1.71170926094055,4.89270734786987,0.534061372280121,1.0,0.310652732849121,0.0,3.31338143348694,1.0,-0.245716109871864,40.3961486816406,0.0,17.0665702819824,9.47431087493896,2.07508087158203,0.860361397266388,-0.0447267293930054,35.7783813476562,26.4306735992432,2046.05004882812,1.06729102134705,50.5008659362793,0.105105876922607,59.3199996948242,4.50565052032471,0.088006854057312,53.2761383056641,-0.152193948626518,0.0,52.4316711425781,12.2963762283325,0.0,0.200000002980232,7.25925922393799,0.0
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.52193832397461,0.0,0.323007196187973,1.56066012382507,0.0,0.0,0.189651370048523,0.817658960819244,0.31146028637886,1.0,0.0,0.0,0.495680689811707,1.0,-0.142596647143364,22.6865749359131,0.0,1.0,0.0,0.0,0.6044961810112,0.0410176515579224,16.836332321167,0.0,102.050003051758,0.0,14.8502597808838,-0.136529713869095,67.3399963378906,0.0,0.0,11.6083335876465,0.0823785588145256,1.0,11.7959566116333,2.34375,2.0,0.0,6.0,1.5
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,14.2630929946899,0.0,2.46305584907532,1.33502495288849,0.0,0.0,3.61812400817871,8.20161628723145,0.288092643022537,0.0,0.117851130664349,0.0,6.32731533050537,0.0,-0.224306300282478,43.5826110839844,0.0,5.62605857849121,0.333333343267441,4.08583784103394,0.682746767997742,0.170600742101669,40.3139381408691,5.48213529586792,1063.06005859375,1.85509049892426,50.8699684143066,-0.111669637262821,110.959999084473,1.13695240020752,0.0453609228134155,44.6661911010742,-0.0166504085063934,1.0,42.0873527526855,8.22684288024902,0.0,0.5,5.68047332763672,0.0
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,5.24350690841675,0.0,0.387556940317154,1.96890842914581,0.0,0.0,0.166378632187843,0.753125965595245,0.56227970123291,0.0,0.0,0.0,0.4094018638134,2.0,-0.267307162284851,19.8827476501465,0.0,0.5,0.0,0.181055873632431,0.856267929077148,-0.163007602095604,18.8811492919922,1.15470051765442,199.070007324219,0.0934911370277405,18.9319267272949,0.321017652750015,116.669998168945,0.0,0.0,11.3461694717407,-0.0554516762495041,1.0,9.23929977416992,4.0,3.0,0.0,9.14285755157471,2.58640933036804
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,7.62647819519043,0.0,1.46125411987305,2.00825381278992,0.0,0.23514024913311,1.32165634632111,1.78814971446991,0.108915656805038,0.0,0.170103460550308,0.0,1.12474882602692,0.0,-0.0361627265810966,13.5489377975464,0.0,1.65096366405487,1.65096366405487,0.644570469856262,0.740953803062439,-0.00136778992600739,12.6641836166382,5.85380077362061,544.02001953125,0.211075142025948,19.3283672332764,0.0017636037664488,40.4599990844727,3.12012577056885,0.0335447043180466,17.6604595184326,-0.0529336780309677,0.0,14.9925518035889,3.3950617313385,2.0,0.0,2.49307489395142,0.200000002980232
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,5.65046167373657,0.0,0.281375914812088,0.993793487548828,0.0,0.0322748608887196,0.43682649731636,1.25118947029114,0.0961242616176605,0.0,0.175366476178169,0.0,0.718813240528107,2.0,0.00465727504342794,13.6289024353027,0.0,1.65096366405487,1.65096366405487,0.427555739879608,0.523704528808594,-0.0179443098604679,12.6054878234863,5.85380077362061,214.050003051758,0.120613142848015,17.4357643127441,-0.0474402830004692,86.1800003051758,0.0,0.0385360643267632,16.6854667663574,-0.0189049802720547,0.0,13.2938442230225,3.59999990463257,0.0,0.0,2.21453285217285,0.5
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,10.9784440994263,1.0,0.8663010597229,1.97628879547119,0.0,0.0722591653466225,1.26994800567627,3.33471846580505,0.29605770111084,2.0,0.267258912324905,0.0,2.04089665412903,2.0,-0.182741895318031,41.8766670227051,0.0,7.8177809715271,1.32180213928223,1.48363316059113,0.431838810443878,0.0960194766521454,32.5745506286621,11.1876850128174,423.059997558594,0.844115853309631,43.8001708984375,-0.0200872048735619,51.75,0.0,0.0984206944704056,42.8070106506348,-0.0446663424372673,0.0,32.5658416748047,5.96982145309448,0.0,0.0,3.99583768844604,0.5
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,10.3923044204712,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,115.686866760254,0.0,0.0,0.0,0.666666686534882,,0.0,18.0,0.0,1258.01000976562,0.0,18.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,16.0555553436279,0.0,0.0,14.222222328186,0.0
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,13.1090250015259,0.0,1.58112061023712,2.24775695800781,0.160557135939598,0.486932307481766,3.44332981109619,5.44647932052612,0.332660377025604,0.0,1.39050257205963,0.0,3.76619219779968,0.0,-0.140425428748131,21.5489387512207,0.0926977023482323,7.78182458877563,1.77103018760681,2.85960912704468,0.71450537443161,-0.1067750826478,23.3283672332764,10.0454368591309,1924.02001953125,1.70617842674255,36.988826751709,0.132175609469414,,4.39169979095459,0.747251510620117,34.0991134643555,-0.0631379187107086,0.0,23.9925518035889,5.32525968551636,0.0,0.333333343267441,2.60302448272705,0.0
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,10.4639129638672,0.0,1.02779829502106,1.13807117938995,0.0,0.580584764480591,2.79835605621338,4.20304012298584,0.177577093243599,0.0,0.0,0.0,1.94427692890167,0.0,-0.155359894037247,37.2309875488281,0.0,0.0,0.333333343267441,1.28772461414337,0.674064695835114,0.0841490626335144,24.8040046691895,0.0,397.059997558594,0.840137720108032,38.0489349365234,0.00510031124576926,121.26000213623,2.52982211112976,0.0,42.8407173156738,-0.070487879216671,0.0,18.3510818481445,5.61224508285522,0.0,0.0,5.32544374465942,0.0
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,10.4045896530151,0.5,0.677049815654755,1.40864825248718,0.0,0.120451420545578,1.09283721446991,2.31221318244934,0.361986547708511,0.0,0.182469829916954,0.0,1.83155691623688,0.0,-0.314765930175781,18.268913269043,0.0,0.5,4.38093566894531,0.696482062339783,0.956204056739807,0.221973538398743,17.8272018432617,5.60977554321289,916.039978027344,0.450664043426514,24.8779563903809,-0.104654677212238,45.060001373291,7.68199014663696,0.0594887882471085,25.4913864135742,-0.0337714366614819,0.0,24.1590156555176,6.07438039779663,1.0,0.0,3.76923084259033,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,6.42857313156128,0.0,0.312949061393738,1.20511829853058,0.0,0.0496550165116787,0.551549732685089,1.4763765335083,0.273471415042877,0.0,0.146608799695969,0.0,0.858450591564178,3.0,-0.0995837524533272,16.8178520202637,0.0,1.65096366405487,3.14734530448914,0.466823786497116,0.736303150653839,0.0233176965266466,15.1034860610962,6.83080291748047,205.059997558594,0.211075484752655,21.5420475006104,-0.0592423751950264,97.4599990844727,0.0,0.0366753078997135,21.4876613616943,0.036413986235857,0.0,18.4560260772705,4.48148155212402,1.0,0.0,2.72108840942383,1.30139529705048
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,12.2526407241821,0.0,0.677426218986511,1.03125095367432,0.144337564706802,0.0786107331514359,1.22619640827179,3.65130186080933,0.386661142110825,2.0,0.234292045235634,0.0,2.66158413887024,0.0,-0.240159466862679,35.9199523925781,0.079056940972805,9.37767028808594,3.14734530448914,1.52466058731079,0.765146315097809,0.0162620153278112,25.3985843658447,11.8114175796509,1102.05004882812,1.00441408157349,35.6617698669434,0.082661084830761,,0.718608200550079,0.100718222558498,35.6408004760742,-0.103683397173882,0.0,42.4930610656738,7.69526624679565,0.0,0.0,4.5,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.41835045814514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,1.0,0.0,0.0,0.0,0.0,-0.0112892696633935,10.7127532958984,0.0,0.0,0.0,0.0,0.720241606235504,-0.00265132472850382,3.95173740386963,0.0,19.0100002288818,0.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,6.80516195297241,0.0,0.257319629192352,0.772165536880493,0.0,0.0534484498202801,0.584611296653748,1.96331775188446,0.0570435300469398,0.0,0.24254684150219,0.0,1.3675183057785,2.0,0.000557311635930091,14.9089260101318,0.0,8.73702907562256,2.38110160827637,0.900191307067871,0.87869268655777,-0.0162229556590319,15.2731170654297,10.127366065979,285.029998779297,0.399133712053299,20.7710227966309,-0.0115078771486878,34.1399993896484,0.0,0.068462461233139,20.8269233703613,-0.00129119679331779,0.0,17.4911079406738,4.02216053009033,0.0,0.0,1.91999995708466,0.5
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,8.47770118713379,0.0,0.301312297582626,0.696923434734344,0.144337564706802,0.0,0.419836312532425,2.16759896278381,0.257276147603989,0.0,0.131094351410866,2.16745042800903,1.3986439704895,0.0,-0.151150017976761,23.3421745300293,0.0707106813788414,5.69588470458984,1.19055080413818,0.644287526607513,0.912320673465729,0.0412155240774155,21.3062553405762,5.75657844543457,415.059997558594,0.269269406795502,28.3607444763184,0.0456386096775532,,0.0,0.032022051513195,18.7186870574951,-0.164017975330353,0.0,20.6632518768311,5.91499996185303,1.0,0.0,3.81096410751343,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,9.80336093902588,0.0,0.85042005777359,1.15470051765442,0.0,0.482142865657806,2.77899146080017,4.0044116973877,0.189304560422897,6.0,0.222222223877907,0.0,2.00220584869385,0.0,-3.46944695195361e-18,58.2765197753906,0.0,0.0,9.1254653930664,1.00110292434692,0.375978887081146,-0.0946522802114487,23.7104244232178,0.0,12.0600004196167,0.45367643237114,41.4208488464355,-0.0473261401057243,0.0,0.0,0.106302507221699,90.6973724365234,3.46944695195361e-18,0.0,69.986946105957,3.3950617313385,0.0,0.0,1.5625,0.0
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,15.658763885498,1.8318430185318,0.827982544898987,3.25765705108643,0.0,0.120112083852291,1.39180076122284,3.87954211235046,1.45464694499969,0.0,0.234116762876511,2.38110160827637,2.63299870491028,3.0,-1.18726825714111,49.9971656799316,0.0,3.10826730728149,7.98217487335205,1.57254135608673,0.777329981327057,0.988088190555573,47.0432205200195,9.16432857513428,1006.15997314453,0.821957111358643,66.2425689697266,-0.931849837303162,154.190002441406,1.32432758808136,0.0562153607606888,65.1478652954102,0.804948806762695,0.0,78.1131744384766,12.4592590332031,1.0,0.382096260786057,8.6982250213623,1.42381393909454
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,17.4452991485596,0.534522473812103,1.72739160060883,3.6721932888031,0.496193736791611,0.283230572938919,2.65281128883362,5.42592525482178,0.813556492328644,1.0,1.33655846118927,0.0,3.28058481216431,1.0,-0.402275860309601,45.9022827148438,0.407229274511337,12.9015808105469,7.59643507003784,2.18721675872803,0.769842267036438,-0.0640037804841995,38.523738861084,18.8104515075684,1774.07995605469,1.15254080295563,59.7523536682129,0.162132665514946,59.3199996948242,3.7276782989502,0.551956474781036,64.0767974853516,-0.106892615556717,0.0,53.4645805358887,10.5081214904785,0.0,0.200000002980232,6.53333330154419,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,5.57718801498413,0.0,0.377964466810226,0.577350258827209,0.0,0.0,0.436435788869858,1.30749583244324,0.0509229935705662,2.0,0.16666667163372,0.0,0.681525647640228,0.0,-0.0152897946536541,23.4255065917969,0.0,3.30192732810974,0.333333343267441,0.59917026758194,0.553946316242218,-0.00233003846369684,11.9034748077393,5.65685415267944,88.0199966430664,0.125988155603409,17.8069496154785,-0.00136178592219949,0.0,0.0,0.0629940778017044,14.8069496154785,-0.0231314580887556,0.0,5.90347480773926,2.51999998092651,0.0,0.0,1.79999995231628,0.0
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,9.89744091033936,0.666666686534882,0.720471560955048,1.44280898571014,0.0,0.167235270142555,1.36522090435028,2.64384078979492,0.447163045406342,3.0,0.205950379371643,0.0,1.41685914993286,1.0,-0.157512053847313,40.4616661071777,0.0,0.333333343267441,5.79836463928223,1.00280737876892,0.91010445356369,-0.194338232278824,22.1835803985596,6.03235626220703,274.059997558594,0.445324182510376,35.4774436950684,0.164240017533302,46.5299987792969,2.00414514541626,0.0793735086917877,46.2324714660645,-0.00204457435756922,0.0,34.4479637145996,5.36507940292358,1.0,0.0,3.5,0.5
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,15.0645732879639,0.825481832027435,0.672832727432251,1.7057853937149,0.0,0.0363085232675076,1.03859579563141,3.6948127746582,0.740772068500519,1.0,0.426455110311508,0.333333343267441,2.40124607086182,1.0,-0.395265847444534,37.5306053161621,0.0,7.44107437133789,5.95735359191895,1.60073208808899,0.74639230966568,-0.152308851480484,32.9411239624023,17.6330165863037,1375.06994628906,0.746604859828949,47.5494422912598,0.277015149593353,,2.48815250396729,0.094033494591713,47.8535308837891,-0.149510130286217,0.0,39.8816719055176,9.97229957580566,0.0,0.608220219612122,5.99728393554688,0.0
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,4.69023466110229,0.0,0.16666667163372,0.288675129413605,0.0,0.0,0.235702261328697,1.64982986450195,0.0269772820174694,0.0,0.102062076330185,0.0,1.13416683673859,0.0,-0.00865923427045345,7.35998821258545,0.0,6.08364343643188,0.0,0.779039084911346,0.322519570589066,-0.00447217142209411,7.16618537902832,3.04182171821594,358.010009765625,0.117851130664349,8.33237075805664,-0.000343292398611084,26.0200004577637,0.0,0.0589255653321743,5.33237028121948,-1.39431194838835e-05,0.0,1.16618525981903,2.34375,0.0,0.0,1.5,0.0
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,7.84846973419189,1.5,0.565622448921204,2.25170421600342,0.0,0.0416666679084301,0.610434114933014,1.67259275913239,0.298336118459702,0.0,0.184195280075073,0.0,1.00856387615204,2.0,-0.236037582159042,23.9456043243408,0.0,1.65096366405487,1.65096366405487,0.623534619808197,0.878637135028839,0.0752434656023979,25.1114349365234,5.85380077362061,394.070007324219,0.313660830259323,27.7571105957031,0.0536388121545315,110.029998779297,1.65096366405487,0.0499732792377472,20.8252925872803,-0.0475464202463627,0.0,17.8306789398193,4.67999982833862,1.0,0.0,4.3878116607666,1.5
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,7.9423942565918,1.06904494762421,0.25,0.804737865924835,0.0,0.0277777779847383,0.50809121131897,1.72709548473358,0.560497939586639,0.0,0.096225045621395,0.0,0.978095650672913,2.0,-0.398015141487122,17.0978755950928,0.0,3.30192732810974,2.40685200691223,0.57672393321991,0.765966534614563,0.200271517038345,15.9925518035889,8.59655952453613,394.040008544922,0.270205736160278,20.8773059844971,-0.0743746683001518,52.5999984741211,2.00788974761963,0.0277777779847383,22.3209190368652,0.0291616916656494,0.0,16.6567363739014,5.77777767181396,0.0,0.142857149243355,3.27272725105286,0.142857149243355
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,14.9818801879883,0.812599003314972,1.25786304473877,4.51871728897095,0.0,0.118116065859795,1.48486232757568,3.72386336326599,0.753110826015472,1.0,0.276854544878006,0.0,2.46102857589722,4.0,-0.371339350938797,51.7134284973145,0.0,4.52188587188721,6.48384094238281,1.58153247833252,0.777465999126434,0.121464982628822,44.0287208557129,14.4383792877197,765.130004882812,0.81821471452713,62.6876525878906,-0.0368135124444962,118.480003356934,1.16361248493195,0.0817336365580559,62.3683853149414,-0.245803594589233,0.0,63.2957305908203,9.42768573760986,1.0,0.0,7.038733959198,2.19557762145996
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,16.8516178131104,0.0,1.36241543292999,2.01131105422974,0.0,0.201184466481209,1.82908844947815,4.55578422546387,0.433087289333344,0.0,0.290612131357193,0.0,2.99976396560669,0.0,-0.223544538021088,30.3234062194824,0.0,21.7277736663818,1.9222846031189,1.84432637691498,0.967467606067657,-0.0238341130316257,31.9925518035889,18.0246696472168,2608.03002929688,1.02273321151733,42.988826751709,0.0377779640257359,27.6900005340576,2.53436899185181,0.0693057775497437,42.6530113220215,-0.0549494549632072,0.0,36.6567344665527,11.4075002670288,0.0,0.400594353675842,7.33506965637207,0.0
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,7.26354789733887,0.0,0.511299014091492,1.16385459899902,0.0,0.106913715600967,0.94173264503479,1.90005350112915,0.135993793606758,2.0,0.198741674423218,0.0,1.15187275409698,2.0,0.000715754518751055,29.6944217681885,0.0,0.5,3.53277564048767,0.591205477714539,0.553967356681824,-0.0212455000728369,17.3427772521973,5.11154460906982,124.059997558594,0.284130305051804,26.910343170166,-0.033577099442482,60.1599998474121,0.0,0.0685906410217285,31.6846027374268,-0.0715056657791138,0.0,29.1615123748779,3.80622839927673,0.0,0.0,2.25,0.5
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,15.699312210083,1.73205077648163,0.840790271759033,2.64660596847534,0.0,0.041490912437439,1.22102105617523,3.97224426269531,1.06620156764984,0.0,0.251375645399094,2.38110160827637,2.69823408126831,3.0,-0.779549896717072,40.9889869689941,0.0,4.39190816879272,5.03232908248901,1.69896376132965,0.91655284166336,0.59689736366272,41.7160797119141,9.80857467651367,1453.11999511719,0.9185471534729,52.1403656005859,-0.703916966915131,,3.53539276123047,0.0517708286643028,55.3205757141113,0.746209442615509,0.0,61.4680061340332,11.4075002670288,1.0,0.360562384128571,7.65052080154419,1.31037068367004
-InChI%3D1S%2FCClN%2Fc2-1-3,2.08110690116882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.127181217074394,1.0,0.0,0.0,0.0,0.0,-0.0706582590937614,11.0727415084839,0.0,0.0,0.0,0.0,0.723318219184875,0.00706765288487077,4.11792278289795,0.0,2.01999998092651,0.0,3.44227266311646,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,12.1555290222168,0.0,0.98254805803299,1.25089049339294,0.144337564706802,0.176776692271233,2.27472257614136,5.94784021377563,0.326033592224121,0.0,0.321817278862,0.5,4.53839540481567,0.0,-0.179606214165688,29.5519638061523,0.0298142395913601,14.3924131393433,1.53261888027191,3.46967554092407,0.734995484352112,0.00248445593751967,29.3695545196533,14.4207906723022,1261.06005859375,2.2895667552948,41.6260566711426,0.0118476944044232,,0.0,0.144024193286896,39.2444381713867,0.0358746461570263,0.0,33.9027099609375,7.51300716400146,0.0,0.0,4.26035499572754,0.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,4.67120838165283,0.0,0.096225045621395,0.20412415266037,0.0,0.0,0.179152488708496,1.03527474403381,0.0,0.0,0.0721687823534012,0.0,0.589121699333191,0.0,0.0,8.0,0.0,7.73231601715088,0.0,0.335167527198792,0.87207019329071,0.0,8.0,3.96540641784668,200.0,0.0823979601264,9.0,0.0,0.0,0.5,0.0185185186564922,7.0,0.0,0.0,3.0,3.11111116409302,0.0,0.0,1.79999995231628,0.0
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,13.5734367370605,0.63245552778244,0.462558060884476,1.10490465164185,0.0,0.088229551911354,1.15230226516724,3.47140550613403,0.542907118797302,1.0,0.135508760809898,0.0,2.40588784217834,2.0,-0.286323249340057,31.3961486816406,0.0,7.29205322265625,4.25141477584839,1.60089433193207,0.887234389781952,-0.0641415268182755,24.7786617279053,14.2187824249268,1429.05004882812,0.910751640796661,32.2727813720703,0.222382694482803,46.6100006103516,3.52267241477966,0.0447789765894413,40.1422080993652,-0.224290192127228,0.0,42.2249526977539,9.90397834777832,0.0,0.0,5.28979587554932,0.200000002980232
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,11.2510347366333,0.5,0.453836262226105,1.03025674819946,0.096225045621395,0.020833333954215,0.842056930065155,3.67008090019226,0.420452952384949,0.0,0.415355086326599,1.5,2.44198513031006,0.0,-0.405461221933365,26.7566547393799,0.0360843911767006,3.76916909217834,3.74492192268372,1.7319929599762,0.754496335983276,0.360099762678146,24.3329582214355,7.94180536270142,990.059997558594,1.05641639232635,33.6354637145996,-0.304866284132004,46.3300018310547,1.78201687335968,0.114694587886333,30.5012989044189,0.23638890683651,0.0,26.6618537902832,6.96320009231567,1.0,0.0,3.99583768844604,0.0
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,9.74972629547119,0.333333343267441,0.53787088394165,1.14693319797516,0.0,0.125400274991989,1.11230373382568,2.42682385444641,0.352709263563156,2.0,0.184195280075073,0.0,1.11445260047913,0.0,-0.191585466265678,32.6944198608398,0.0,1.65096366405487,2.40685200691223,0.699345469474792,0.746918797492981,-0.0297609008848667,20.7858657836914,6.4474196434021,415.059997558594,0.341015696525574,30.4366092681885,0.108924016356468,45.060001373291,1.66633629798889,0.0653127580881119,38.1765632629395,-0.0737990215420723,0.0,22.3388557434082,5.91499996185303,1.0,0.0,3.81096410751343,0.0
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,7.87793493270874,0.0,0.863500475883484,0.993793487548828,0.0,0.179115906357765,1.52066850662231,2.98719000816345,0.0752622708678246,0.0,0.175366476178169,0.0,2.15188241004944,0.0,-0.0240425206720829,11.7744693756104,0.0,1.65096366405487,3.14734530448914,1.3444105386734,0.785869300365448,-0.0120851658284664,11.3320922851562,6.83080291748047,851.010009765625,0.915320217609406,15.6641836166382,-0.00141777843236923,20.2299995422363,4.83966255187988,0.137754127383232,14.9962759017944,-8.63958412082866e-05,0.0,11.3283681869507,3.59999990463257,1.0,0.0,2.21453285217285,0.0
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,13.6315879821777,0.0,1.41261446475983,1.80055010318756,0.0,0.112873218953609,2.22813415527344,4.97243309020996,0.571382164955139,3.0,0.205950379371643,0.0,3.59452939033508,0.0,-0.443670034408569,55.5998229980469,0.0,0.57235711812973,3.30192732810974,1.83714950084686,0.571203827857971,0.329808801412582,38.3745613098145,3.48040437698364,535.090026855469,1.00972270965576,53.8121948242188,-0.25175353884697,82.4800033569336,1.24957597255707,0.0614824593067169,63.9124336242676,0.0662044435739517,1.0,60.8240852355957,6.96320009231567,0.0,1.5,4.56599283218384,0.0
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,12.6327209472656,0.16666667163372,0.706757128238678,2.67215824127197,0.0,0.0661965683102608,0.927522778511047,2.89777374267578,0.534758746623993,0.0,0.207630321383476,0.0,2.00633978843689,0.0,-0.315618097782135,29.4150581359863,0.0,7.73910045623779,4.75006055831909,1.20643925666809,0.619923949241638,0.0860730707645416,27.0740013122559,13.9592924118042,1094.06005859375,0.56406170129776,42.9639701843262,0.00443347822874784,41.8199996948242,2.70870018005371,0.0515406094491482,38.8159103393555,-0.175160065293312,0.0,42.4468231201172,8.39273357391357,1.0,0.0,5.78566741943359,0.0
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,11.2339496612549,0.0,0.539568066596985,1.59969234466553,0.0,0.0397772379219532,0.82417219877243,2.74128437042236,0.466754287481308,1.0,0.317625373601913,0.5,1.67415964603424,1.0,-0.269379913806915,33.9857559204102,0.0,4.9417290687561,6.37222766876221,1.02911341190338,0.787036657333374,0.21894645690918,26.4442329406738,12.8046846389771,541.070007324219,0.438368439674377,39.0816497802734,-0.349236398935318,61.689998626709,0.0,0.075598880648613,40.0517578125,0.270592927932739,0.0,39.5063323974609,8.0222225189209,1.0,0.0,5.0,0.25
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,11.5337657928467,0.0,1.55484712123871,2.17303252220154,0.0,0.0,1.01815342903137,2.72152900695801,0.328258574008942,0.0,0.144337564706802,4.0612621307373,1.92604613304138,0.0,-0.335463553667068,23.9276924133301,0.0,0.0,1.5,1.23251724243164,0.683838307857513,0.381152480840683,21.0014228820801,0.94494080543518,1281.06005859375,0.858242869377136,29.411584854126,-0.371913105249405,,3.76471042633057,0.0452491343021393,24.499979019165,0.259397923946381,0.0,28.7498378753662,6.07438039779663,0.0,0.0,5.26446294784546,0.0
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,12.5967149734497,1.09204828739166,0.65088826417923,1.35748136043549,0.0,0.153112486004829,1.35819792747498,3.14649605751038,0.675135433673859,0.0,0.175366476178169,0.0,2.18896913528442,2.0,-0.401711314916611,23.4578647613525,0.0,2.31898379325867,6.67872285842896,1.27129185199738,0.737547099590302,-0.046521820127964,22.4911079406738,8.05601978302002,1301.05004882812,0.611510455608368,30.4872283935547,0.33311465382576,55.8400001525879,8.9466781616211,0.0588708110153675,36.760066986084,-0.333760142326355,0.0,38.1515693664551,8.44444465637207,0.0,0.16666667163372,4.4963264465332,0.200000002980232
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,9.58385372161865,0.5,0.44160071015358,1.10517168045044,0.0,0.0,0.40736648440361,1.65579080581665,0.436180055141449,0.0,0.117851130664349,0.16666667163372,0.96049278974533,0.0,-0.383918553590775,18.6289024353027,0.0,4.32963848114014,1.19055080413818,0.639119148254395,0.892804086208344,0.294630765914917,18.1595726013184,6.45510816574097,721.049987792969,0.280723690986633,23.237943649292,-0.179339334368706,57.4199981689453,1.81985867023468,0.0237628296017647,20.6575717926025,0.0879173949360847,0.0,18.3806686401367,7.34999990463257,1.0,0.0,5.77777767181396,0.0
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,12.2618455886841,1.0,1.76937770843506,2.83950853347778,0.0,0.288575828075409,2.02742528915405,3.19294619560242,0.471000880002975,1.0,0.150174587965012,0.0,1.76651644706726,1.0,-0.453077703714371,34.0465621948242,0.0,1.65096366405487,1.65096366405487,1.22604632377625,0.782312333583832,0.407260537147522,30.0952663421631,5.85380077362061,1063.06005859375,0.592036783695221,40.2879829406738,-0.195565566420555,57.3699989318848,3.71132397651672,0.0491262935101986,40.314338684082,-0.0654670000076294,1.0,37.6660423278809,5.96982145309448,0.0,0.5,4.26666688919067,0.0
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,14.2600069046021,0.0,0.928746819496155,1.45105040073395,0.144337564706802,0.100592233240604,1.75826609134674,4.73718118667603,0.294212251901627,1.0,0.244320973753929,0.5,3.21455359458923,0.0,-0.133300393819809,33.1527061462402,0.0559016987681389,25.4285526275635,0.685006737709045,2.22136640548706,0.801717162132263,-0.0021117920987308,29.308837890625,12.8416290283203,1657.05004882812,1.28171324729919,40.4543762207031,-0.0507647804915905,,0.0,0.0869406387209892,39.2329559326172,0.0489035360515118,0.0,36.9735794067383,9.08734703063965,0.0,0.0,5.01925945281982,0.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,12.9284105300903,0.81649661064148,0.733419120311737,2.8900158405304,0.0,0.0871115773916245,1.11066746711731,3.10441184043884,0.851589143276215,1.0,0.268025726079941,0.0,1.81282818317413,1.0,-0.439231991767883,39.6767501831055,0.0,4.55375957489014,5.04042720794678,1.19936168193817,0.822894155979156,-0.0518971160054207,31.0220146179199,12.6744508743286,744.090026855469,0.543087422847748,50.8040962219238,0.075936384499073,,1.61683428287506,0.0607335232198238,50.5209350585938,-0.0255056992173195,0.0,41.1273612976074,8.58950614929199,1.0,0.200000002980232,6.04640102386475,0.5
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,8.60137176513672,0.0,0.472573101520538,0.964203774929047,0.0,0.107142858207226,0.960093557834625,2.21659779548645,0.186987280845642,,0.184195280075073,0.0,1.07499957084656,,-0.0831747055053711,29.559965133667,0.0,2.14426136016846,2.40685200691223,0.706988573074341,0.821322619915009,-0.00109663745388389,17.5679378509521,7.57937431335449,328.040008544922,0.341370403766632,26.1910629272461,-0.022501839324832,32.5900001525879,0.934275984764099,0.0653127580881119,32.6824417114258,0.0105084888637066,,18.1761169433594,5.02422142028809,,0.0,3.32409977912903,0.0
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,15.9872226715088,0.825481832027435,0.684409618377686,2.58726644515991,0.0,0.127899244427681,1.31620895862579,3.86300849914551,0.818706035614014,0.0,0.196817278862,0.16666667163372,2.43346571922302,1.0,-0.407630890607834,37.3239860534668,0.0,8.61584568023682,5.81609010696411,1.55989801883698,0.851673781871796,-0.061580378562212,34.8451194763184,15.8731393814087,1589.08996582031,0.764832019805908,50.6835289001465,0.0359046123921871,69.4800033569336,4.21094274520874,0.0613085217773914,52.4173965454102,0.20310840010643,0.0,53.022144317627,12.1427717208862,0.0,0.57235711812973,7.57119989395142,0.0
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,9.95490550994873,0.0,0.433186739683151,0.811611413955688,0.0,0.098470412194729,0.963741898536682,2.90400981903076,0.266136974096298,0.0,0.189678534865379,1.5,1.98200595378876,0.0,-0.200005933642387,16.8544330596924,0.0,2.02732348442078,3.53277564048767,1.24642074108124,0.843063175678253,0.186295419931412,16.3292026519775,5.19102096557617,1234.0400390625,0.787663698196411,21.6302623748779,-0.198853492736816,,3.28384494781494,0.0625831782817841,22.3257579803467,0.0895030573010445,0.0,20.9344120025635,6.55401659011841,1.0,0.0,3.81096410751343,0.0
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,16.7507877349854,0.0,4.38178062438965,1.85355341434479,0.0,0.0,6.58407163619995,13.5658483505249,0.595385253429413,0.0,0.0,0.0,13.7110996246338,0.0,-0.470932185649872,57.9097175598145,0.0,1.89464569091797,0.0,11.2262506484985,0.808009207248688,0.397346585988998,55.9487342834473,0.0,1258.09997558594,12.0262660980225,74.1847991943359,-0.366467952728271,171.320007324219,0.0,0.0,61.4398422241211,0.186016753315926,2.0,67.8181686401367,9.83364868164062,0.0,1.44224953651428,8.0,0.0
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,12.8436946868896,0.0,1.22461128234863,1.58251559734344,0.0,0.444055199623108,2.4761700630188,3.87249732017517,0.303102254867554,3.0,0.0,0.0,2.69311714172363,1.0,-0.192894443869591,46.4004707336426,0.0,0.0,3.20884418487549,1.10713028907776,0.775565028190613,0.101045526564121,25.0254306793213,2.17637634277344,721.059997558594,0.616293370723724,43.0775604248047,-0.0436875633895397,45.6100006103516,6.10283517837524,0.0,53.3813018798828,-0.0335948430001736,0.0,44.2185325622559,7.34999990463257,0.0,0.0,5.77777767181396,0.0
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,11.675443649292,0.0,0.571664392948151,1.07690334320068,0.0,0.123358629643917,1.19823515415192,3.36758232116699,0.205220639705658,2.0,0.359116762876511,3.30192732810974,2.1705105304718,0.0,-0.0579583048820496,36.8654594421387,0.0,6.70422315597534,5.29643678665161,1.30794787406921,0.803559899330139,-0.0761639997363091,27.2881927490234,12.4174356460571,520.059997558594,0.587034225463867,39.8564071655273,-0.050009161233902,,0.0,0.100771859288216,45.4246215820312,0.0303353201597929,0.0,42.3315277099609,6.84000015258789,0.0,0.0,3.44250011444092,0.0
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,13.5449914932251,0.0,1.35506510734558,3.33808398246765,0.0,0.310302168130875,2.14605331420898,3.63772749900818,0.37146258354187,0.0,0.124002821743488,0.0,2.70903849601746,6.0,-0.0953986644744873,35.2145195007324,0.0,0.5,6.35979080200195,1.62452936172485,0.879561185836792,-0.0313447676599026,34.9408378601074,5.60793161392212,1175.10998535156,0.939735293388367,45.5904998779297,0.0448005571961403,140.059997558594,7.77664518356323,0.0460156425833702,48.3741340637207,-0.0466497465968132,0.0,58.9513359069824,7.92000007629395,0.0,0.0,4.9886622428894,3.1143274307251
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,16.1278419494629,0.534522473812103,1.76344215869904,2.38108277320862,0.496193736791611,0.193447262048721,2.27008318901062,4.81392240524292,0.444388508796692,,1.37706232070923,0.0,3.14340925216675,,-0.260513782501221,43.7489128112793,0.407229274511337,13.4274263381958,5.31624794006348,2.2006471157074,0.567440748214722,0.089429996907711,33.5639343261719,16.5227203369141,1654.05004882812,1.0022120475769,51.7153396606445,-0.0248885825276375,35.5299987792969,3.33362126350403,0.644676744937897,41.5564880371094,-0.0457441247999668,,44.7920532226562,9.0,0.0,0.200000002980232,5.51770114898682,0.0
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,13.8732557296753,0.0,2.06355404853821,2.67547678947449,0.144337564706802,0.849341630935669,3.23851037025452,4.57131814956665,0.268169939517975,1.0,0.193289935588837,0.5,2.66143131256104,0.0,-0.138427585363388,30.5671863555908,0.0559016987681389,9.97135829925537,0.333333343267441,1.82313895225525,0.753670692443848,-0.0216099880635738,25.4747428894043,6.61037969589233,1884.05004882812,1.1090407371521,38.2844696044922,0.0330466330051422,,0.948683321475983,0.0709031298756599,35.4500503540039,-0.00495807779952884,0.0,28.3326835632324,7.05078125,1.0,0.0,4.73338222503662,0.0
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,11.7990818023682,0.0,0.781547605991364,1.45614206790924,0.269337564706802,0.100940354168415,1.46335124969482,3.77241659164429,0.556942045688629,2.0,0.415894269943237,0.5,2.91507625579834,0.0,-0.32766792178154,37.0544090270996,0.0975683629512787,7.40685415267944,1.65096366405487,1.63957619667053,0.487597167491913,-0.036921925842762,27.4227561950684,8.03965854644775,954.070007324219,1.09604012966156,41.9586868286133,0.112313844263554,,0.0,0.136699184775352,39.6925430297852,-0.0099572381004691,0.0,52.5285339355469,5.78000020980835,0.0,0.5,2.88000011444092,0.0
-InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,15.6723747253418,0.951699912548065,0.959954500198364,4.23780965805054,0.0,0.187585175037384,1.97521138191223,4.89105367660522,0.851128816604614,0.0,0.456724375486374,1.0,3.23304295539856,5.0,-0.415900856256485,56.4988059997559,0.0,5.10164070129395,9.98697566986084,2.14196872711182,0.8843874335289,-0.0340497530996799,52.3666000366211,18.3914585113525,1124.14001464844,1.27649462223053,64.6439895629883,0.0627593323588371,181.850006103516,3.7789294719696,0.146474793553352,68.2649993896484,-0.0257586054503918,0.0,64.4783782958984,11.6201581954956,0.0,0.0,7.01424360275269,2.97264456748962
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,11.2868919372559,0.825481832027435,1.22706735134125,1.83601915836334,0.0,0.0480260848999023,2.21410799026489,4.47626686096191,0.470208436250687,0.0,0.155437618494034,0.0,2.09586048126221,2.0,-0.380379468202591,33.0105018615723,0.0,1.65096366405487,1.65096366405487,1.16360104084015,0.866260826587677,0.348315328359604,32.4600944519043,5.85380077362061,569.080017089844,0.720294833183289,41.1643333435059,-0.233015611767769,103.730003356934,2.36193585395813,0.0446354746818542,37.6506958007812,-0.00694260140880942,1.0,31.6485385894775,6.25,0.0,1.5,4.0,0.5
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,10.1073045730591,0.0,0.332189947366714,0.538451671600342,0.0,0.0912870913743973,0.930532336235046,3.62861251831055,0.206883445382118,0.0,0.0589255653321743,0.0,2.82641243934631,1.0,-0.173496082425117,21.2622108459473,0.0,7.47801208496094,0.5,1.89902973175049,0.787467896938324,0.13592617213726,18.1702175140381,5.72054958343506,1043.03002929688,0.932142496109009,24.3916702270508,-0.0589711889624596,45.6100006103516,1.17348229885101,0.0456435456871986,22.8344020843506,-0.0123607590794563,0.0,23.670093536377,6.47750854492188,0.0,0.0,3.59183669090271,0.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.80909824371338,0.0,1.4578629732132,0.577350258827209,0.0,0.0,0.0,0.0,0.129209727048874,2.0,0.0,0.0,0.0,0.0,-0.09635528922081,62.6835975646973,0.0,0.0,0.0,0.0,0.57229346036911,0.031750425696373,12.5561504364014,0.0,4.03000020980835,0.0,47.9866561889648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,8.2148380279541,0.0,1.90415191650391,1.7990380525589,0.0,0.248977497220039,1.43480038642883,1.79692077636719,0.240633562207222,4.0,0.125,0.0,1.04569065570831,0.0,-0.139710411429405,42.2110023498535,0.0,2.38110160827637,0.5,0.757674813270569,0.622553586959839,-0.0379353202879429,19.1393203735352,3.30192732810974,86.0500030517578,0.24280709028244,49.8860397338867,0.115531235933304,,0.0,0.035155788064003,30.2516899108887,-0.0812270641326904,0.0,24.613899230957,3.1640625,0.0,0.0,2.5,0.0
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,15.0960817337036,1.15470051765442,1.16998076438904,1.52015936374664,0.0,0.0912870913743973,1.66264796257019,3.97332954406738,0.605052053928375,0.0,0.0,0.125,1.43757474422455,2.0,-0.452640533447266,43.9210891723633,0.0,0.0,1.17598414421082,0.721085786819458,0.823184490203857,0.20611684024334,34.3384819030762,0.0,1024.10998535156,0.427973181009293,44.6973533630371,-0.0712106227874756,159.699996948242,5.14380168914795,0.0,46.1549682617188,0.17953260242939,0.0,33.7734718322754,11.5520000457764,0.0,0.16666667163372,9.58579921722412,0.16666667163372
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,6.07311105728149,0.70710676908493,0.17838516831398,0.607487261295319,0.0,0.0306620299816132,0.367900490760803,1.30935895442963,0.340864390134811,0.0,0.131445854902267,0.0,0.756208419799805,1.0,-0.202411592006683,13.3234071731567,0.0,3.96540641784668,2.38110160827637,0.424472123384476,0.826429426670074,0.106573946774006,12.3283681869507,5.55315780639648,251.029998779297,0.131597489118576,16.1028366088867,-0.161003842949867,46.5299987792969,1.04004192352295,0.0263114888221025,16.6567363739014,0.117230847477913,0.0,13.2093982696533,4.13265323638916,1.0,0.0,2.21453285217285,0.25
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.97903060913086,0.0,0.841697573661804,0.577350258827209,0.0,0.0,0.0,0.0,0.146240457892418,3.0,0.0,0.0,0.0,0.0,-0.109680347144604,27.1382598876953,0.0,0.0,0.0,0.0,0.65023946762085,0.0365601144731045,8.85521221160889,0.0,4.03000020980835,0.0,26.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,11.0421352386475,0.0,0.870458662509918,2.26496386528015,0.0,0.0830857455730438,1.23224484920502,3.15368890762329,0.347420930862427,0.0,0.309195280075073,1.5,2.12812280654907,2.0,-0.224305689334869,28.1166439056396,0.0,3.12415194511414,2.60639142990112,1.27753162384033,0.589676976203918,0.152023047208786,29.893159866333,7.8993673324585,814.070007324219,0.815415441989899,38.7982025146484,-0.183246836066246,106.349998474121,2.90183520317078,0.0762082859873772,37.8885307312012,0.144401669502258,0.0,34.2134399414062,6.18549346923828,0.0,0.0,4.23140478134155,0.5
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,15.4648294448853,0.0,1.16746771335602,3.19125032424927,0.0,0.169986292719841,1.84358870983124,4.34520292282104,0.857136726379395,0.0,0.133322894573212,0.0,3.13783168792725,2.0,-0.430049121379852,46.6746520996094,0.0,0.0,15.1628198623657,2.4225537776947,0.974239230155945,-0.0663617625832558,35.5846214294434,4.05879878997803,1081.09997558594,1.64914071559906,55.6983947753906,0.26993465423584,,8.76601886749268,0.03891396895051,59.3024444580078,-0.124661579728127,0.0,78.2380828857422,9.27392292022705,0.0,0.0,5.48960304260254,0.16666667163372
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,10.2674617767334,0.0,1.30930733680725,1.15470051765442,0.0,0.857142865657806,4.48108768463135,5.8567099571228,0.298728197813034,6.0,0.222222223877907,0.0,3.38137316703796,0.0,3.46944695195361e-18,58.2765197753906,0.0,0.0,9.1254653930664,1.95223665237427,0.530963182449341,-0.149364098906517,23.7104244232178,0.0,192.059997558594,0.998824298381805,41.4208488464355,-0.0746820494532585,0.0,0.0,0.251976311206818,90.6973724365234,-3.46944695195361e-18,0.0,69.986946105957,3.3950617313385,0.0,0.0,1.5625,0.0
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,14.6855134963989,0.0,0.988576531410217,1.5705144405365,0.078567422926426,0.241781085729599,2.31317949295044,6.12692928314209,0.37355563044548,1.0,0.63140082359314,0.0,4.58054256439209,1.0,-0.308638036251068,39.1094207763672,0.0912870913743973,8.24514579772949,6.71446418762207,3.05255317687988,0.705205738544464,0.294597148895264,31.7864189147949,14.9977378845215,1610.06005859375,1.60999727249146,49.5980377197266,-0.258606433868408,,2.43554353713989,0.375352025032043,48.5722770690918,0.110896676778793,0.0,46.444953918457,7.92000007629395,1.0,0.0,4.15879011154175,0.25
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,7.7986364364624,0.40824830532074,0.150623053312302,0.6910440325737,0.0,0.0111803403124213,0.224165916442871,1.00571620464325,0.561537504196167,0.0,0.0,0.965489387512207,0.526973247528076,0.0,-0.271026283502579,17.7633590698242,0.0,0.16666667163372,1.65096366405487,0.200148522853851,0.754280507564545,0.0140708051621914,15.5468530654907,2.2941734790802,347.070007324219,0.0807488411664963,18.6816806793213,-0.213020637631416,110.559997558594,1.38959658145905,0.0,19.9307346343994,0.333767771720886,0.0,21.285530090332,8.31999969482422,2.0,0.0,6.1875,0.25
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,10.0132293701172,0.0,1.06573784351349,1.77670896053314,0.0,0.333333343267441,1.93594992160797,3.17798519134521,0.112190566956997,0.0,0.25,0.0,1.92286026477814,0.0,-0.0363869480788708,18.5489387512207,0.0,8.69190216064453,1.53261888027191,1.19927704334259,0.53996217250824,-0.0228597111999989,18.6641845703125,12.3619976043701,884.02001953125,0.683928191661835,27.3283672332764,0.000379105564206839,40.4599990844727,2.52982211112976,0.0526229776442051,27.3283672332764,0.0169616639614105,0.0,20.6641845703125,5.32544374465942,2.0,0.0,3.0625,0.100000001490116
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,10.2603712081909,0.0,0.791864573955536,1.51341998577118,0.0,0.0,0.606863439083099,1.75650143623352,0.357147037982941,1.0,0.164266422390938,4.0612621307373,1.32265496253967,0.0,-0.330898225307465,24.5126934051514,0.0,0.0,3.39504766464233,0.715730845928192,0.99538516998291,0.350153028964996,18.6135902404785,0.0,879.059997558594,0.528456151485443,28.0692024230957,-0.387172669172287,88.1999969482422,5.71476173400879,0.0365953594446182,22.7315120697021,0.27184471487999,0.0,27.7362632751465,5.91499996185303,0.0,0.0,5.03999996185303,0.0
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,18.6054344177246,0.534522473812103,2.54304909706116,2.51029205322266,0.496193736791611,0.213089123368263,2.83225297927856,5.32317113876343,0.536445260047913,0.0,1.35620033740997,0.0,3.59800577163696,1.0,-0.258158951997757,117.199577331543,0.407229274511337,12.9015808105469,7.59643507003784,2.79886937141418,0.754033982753754,-0.00556599581614137,43.1319961547852,18.8104515075684,1645.06005859375,1.34226477146149,98.1608352661133,0.081038810312748,59.3199996948242,3.7276782989502,0.958907663822174,54.6780128479004,-0.149652361869812,0.0,67.4264526367188,9.87128162384033,0.0,0.200000002980232,5.79561042785645,0.0
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,13.0916547775269,0.0,0.641170024871826,2.86796498298645,0.0,0.14286008477211,1.29876804351807,3.28121733665466,0.491315126419067,0.0,0.146608799695969,0.0,2.40479063987732,4.0,-0.188489630818367,33.0439605712891,0.0,3.58146524429321,6.08364343643188,1.59360158443451,0.838267922401428,0.0322883389890194,28.9563312530518,7.89949941635132,1129.10998535156,0.937587320804596,45.7906455993652,-0.0117731476202607,97.5400009155273,1.8851683139801,0.0436439104378223,50.0554466247559,0.0456072092056274,0.0,63.384033203125,9.08734703063965,0.0,0.0,5.25,1.44224953651428
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,12.8878450393677,0.666666686534882,2.5055718421936,1.71992516517639,0.0641500279307365,0.079460509121418,4.90544033050537,8.28730201721191,0.626493692398071,0.0,0.624990701675415,0.0,4.34345674514771,2.0,-0.464217036962509,40.3637847900391,0.0279508493840694,4.28426074981689,4.24264049530029,2.91153860092163,0.806312084197998,0.44041919708252,40.1371078491211,8.50282955169678,682.080017089844,2.15002489089966,55.0812911987305,-0.508147478103638,,1.23442685604095,0.149904772639275,49.0133743286133,0.384630620479584,1.0,40.2656517028809,6.18549346923828,0.0,0.5,3.02958583831787,0.25
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,4.33396482467651,0.0,0.17076064646244,0.577350258827209,0.0,0.0,0.197177410125732,0.893088161945343,0.0707517489790916,0.0,0.16666667163372,0.0,0.474321842193604,0.0,-0.0212392676621675,9.13445663452148,0.0,3.30192732810974,0.333333343267441,0.308288514614105,0.683557331562042,-0.00484593026340008,8.49827766418457,5.65685415267944,169.020004272461,0.0569202154874802,10.9965543746948,-0.00194008101243526,46.25,0.0,0.0284601077437401,7.99655437469482,-0.026567917317152,0.0,2.49827718734741,2.51999998092651,1.0,0.0,1.79999995231628,0.0
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,10.6768608093262,0.63245552778244,0.646127700805664,1.17394018173218,0.078567422926426,0.135417431592941,1.37785613536835,3.47922301292419,0.512093722820282,1.0,0.564138054847717,0.0,2.80981612205505,2.0,-0.327829599380493,33.5239028930664,0.0684653222560883,2.9685697555542,4.42733764648438,1.77165150642395,0.70807957649231,0.0792026743292809,25.1182308197021,8.82600879669189,512.059997558594,1.07084047794342,39.7356758117676,0.179964393377304,,0.90000730752945,0.294904977083206,39.1227722167969,-0.339133769273758,0.0,42.0643920898438,5.76000022888184,0.0,0.0,2.87970614433289,0.200000002980232
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,11.8807916641235,1.09204828739166,0.567105054855347,1.30111408233643,0.117851130664349,0.120946258306503,1.17084240913391,3.13614439964294,0.697533071041107,0.0,0.321975260972977,0.0,2.27128291130066,2.0,-0.454382598400116,23.8178520202637,0.0456435456871986,4.15956974029541,4.25141477584839,1.29280471801758,0.720990002155304,-0.00527224410325289,24.0172805786133,9.96413612365723,1141.06005859375,0.69880086183548,33.7606239318848,0.303887844085693,,4.62200880050659,0.0876165553927422,36.3140907287598,-0.180739358067513,0.0,38.8714981079102,7.31985712051392,0.0,0.16666667163372,3.62130188941956,0.200000002980232
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,12.2996616363525,0.0,1.19112622737885,1.79397916793823,0.0,0.249260321259499,2.42541885375977,4.62678146362305,0.254031389951706,2.0,0.345369756221771,0.0,2.782062292099,0.0,-0.0880661234259605,36.3344345092773,0.0,6.93297576904297,4.83240985870361,1.86355423927307,0.804376721382141,-0.0435420349240303,24.9000301361084,8.69058513641357,1027.05004882812,0.898856818675995,38.8552474975586,-0.00631338218227029,52.8199996948242,1.13216090202332,0.198461979627609,54.7174377441406,-0.0152223883196712,0.0,35.388484954834,6.18549346923828,2.0,0.0,3.36596059799194,0.142857149243355
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,5.67926454544067,0.0,0.363210737705231,0.760079681873322,0.0,0.0833333358168602,0.69114488363266,1.49049186706543,0.0577729977667332,0.0,0.20412415266037,0.0,0.725598752498627,0.0,-0.0197718162089586,9.77446937561035,0.0,1.65096366405487,1.65096366405487,0.430706411600113,0.680061638355255,-0.0144942896440625,9.33209228515625,5.85380077362061,289.010009765625,0.136375516653061,12.6641836166382,0.00738464342430234,20.2299995422363,3.14734530448914,0.0588708110153675,10.6641836166382,0.00387056428007782,0.0,4.66418409347534,2.72222232818604,1.0,0.0,1.70414197444916,0.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,7.57215070724487,0.825481832027435,0.414266437292099,1.18972265720367,0.0,0.0,0.464261829853058,1.58915197849274,0.582213878631592,0.0,0.184195280075073,0.0,1.2160941362381,1.0,-0.398548871278763,15.0978765487671,0.0,0.0,2.38110160827637,0.584344267845154,0.728322267532349,0.249255999922752,14.3246440887451,2.30940103530884,544.039978027344,0.368961304426193,20.9801425933838,-0.252439826726913,44.7599983215332,4.44007921218872,0.0546201802790165,14.9925518035889,0.194190248847008,0.0,15.2093982696533,4.296875,0.0,1.19055080413818,3.515625,0.0
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,9.53707218170166,0.333333343267441,0.547590792179108,0.964203774929047,0.0,0.0186339002102613,0.777153849601746,2.18402051925659,0.343046694993973,0.0,0.142258897423744,0.0,1.08266484737396,1.0,-0.201913923025131,59.5270042419434,0.0,3.30192732810974,0.965489387512207,0.794103801250458,0.788285791873932,-0.0171118266880512,21.5350666046143,6.29469060897827,443.049987792969,0.357253581285477,31.9350109100342,0.130103036761284,41.5699996948242,1.3811993598938,0.0684433579444885,30.9622116088867,-0.0985023230314255,0.0,19.6457843780518,5.77777767181396,0.0,0.0,3.96000003814697,0.0
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,8.64336585998535,0.0,0.488216191530228,1.24401688575745,0.0,0.0430331490933895,0.835825800895691,2.660893201828,0.107339143753052,0.0,0.485667705535889,0.0,1.85645461082458,0.0,-0.0393045656383038,17.079963684082,0.0,6.71303987503052,5.5365195274353,1.37801265716553,0.991508066654205,-0.0116993337869644,18.6647415161133,16.7830562591553,601.030029296875,0.744451701641083,27.3294811248779,-0.0403198376297951,,0.0,0.114339932799339,26.4956665039062,0.0541238822042942,0.0,19.3847179412842,4.34911251068115,0.0,0.0,2.20415234565735,0.0
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,6.24264049530029,0.0,1.70710682868958,1.20710682868958,0.0,0.0,1.70710682868958,2.91421365737915,0.113983675837517,0.0,0.176776692271233,0.0,2.06066012382507,0.0,-0.0817670300602913,8.35998821258545,0.0,6.08364343643188,0.0,1.45710682868958,0.494674324989319,0.0183147843927145,8.66474056243896,0.0,520.010009765625,0.5,11.3323707580566,0.00603675283491611,,0.0,0.25,7.16618537902832,0.000423653342295438,0.0,2.0,2.08264470100403,0.0,0.0,1.79999995231628,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.69027423858643,0.0,0.857142865657806,0.666666686534882,0.0,0.551020383834839,1.94381725788116,1.71428573131561,0.20918470621109,4.0,0.0,0.0,0.0,0.0,-0.0697282329201698,36.8510131835938,0.0,0.0,1.0,0.0,0.564376294612885,-0.104592353105545,12.8069496154785,0.0,19.0400009155273,0.0,29.2324562072754,0.0697282329201698,0.0,0.0,0.0,34.8510131835938,0.0,0.0,0.0,2.22222232818604,0.0,0.0,3.0,0.0
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,16.9452991485596,0.534522473812103,1.80074167251587,2.51029205322266,0.496193736791611,0.213089123368263,2.40368151664734,5.04648208618164,0.558789670467377,2.0,1.35620033740997,0.0,3.29991459846497,1.0,-0.271676242351532,46.1089019775391,0.407229274511337,12.9015808105469,7.59643507003784,2.28256034851074,0.751866400241852,-0.000114276852400508,35.7301216125488,18.8104515075684,1645.06005859375,1.07736527919769,55.2136192321777,0.0854881331324577,59.3199996948242,3.7276782989502,0.635506510734558,47.2761383056641,-0.148586750030518,0.0,52.6226997375488,9.87128162384033,0.0,0.200000002980232,5.79561042785645,0.0
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,12.814884185791,0.333333343267441,1.84972977638245,2.32824087142944,0.144337564706802,0.258731633424759,1.87243902683258,3.476322889328,0.418490797281265,1.0,0.249296993017197,0.5,2.07447123527527,0.0,-0.232851639389992,30.3416557312012,0.0559016987681389,4.35397911071777,2.10257887840271,1.34212267398834,0.803851842880249,-0.0349109284579754,25.1389274597168,8.45763683319092,1469.06005859375,0.743900299072266,37.5021171569824,0.091221734881401,60.1699981689453,3.04879641532898,0.0746473297476768,35.7742614746094,-0.0585300773382187,0.0,32.7127952575684,6.84000015258789,1.0,0.0,4.4963264465332,0.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,6.97463417053223,0.5,0.314686119556427,0.577350258827209,0.0,0.0,0.444746911525726,1.40790450572968,0.279083609580994,0.0,0.0,0.333333343267441,0.294998288154602,0.0,-0.215917870402336,18.3966674804688,0.0,0.0,0.333333343267441,0.167138949036598,0.92638772726059,0.0902719870209694,14.0557765960693,0.0,271.049987792969,0.0954124182462692,16.3291130065918,0.0347242802381516,79.4800033569336,2.21041893959045,0.0,13.6323146820068,-0.0830821320414543,0.0,8.66633987426758,5.76000022888184,1.0,0.0,5.53086423873901,0.0
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,12.9795970916748,0.333333343267441,2.45992827415466,1.58864283561707,0.0,0.0501469224691391,4.74324178695679,8.13727188110352,0.504751443862915,,0.280444771051407,1.0,4.12775993347168,1.0,-0.357576221227646,40.3092918395996,0.0,4.11402320861816,2.38110160827637,2.71691417694092,0.93858164548874,0.293909937143326,40.5249900817871,6.5518536567688,814.090026855469,1.82020795345306,54.220458984375,-0.354140281677246,130.029998779297,0.863054394721985,0.0595027692615986,48.3471717834473,0.258502542972565,,37.1948661804199,6.63520431518555,0.0,0.5,3.55555558204651,0.0
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,10.8562278747559,0.0,1.04010343551636,1.21886551380157,0.0,0.0559016987681389,0.913992822170258,2.49090623855591,0.208113744854927,0.0,0.0,0.0,1.89851129055023,1.0,-0.177168428897858,21.2622108459473,0.0,0.94494080543518,0.908560276031494,1.3264023065567,0.759527564048767,0.144861578941345,17.1702175140381,3.91332173347473,1114.03002929688,0.772484064102173,23.2254848480225,-0.0708579793572426,45.6100006103516,4.93842363357544,0.0,20.1667728424072,-0.00427625421434641,0.0,21.5020313262939,7.3125,0.0,0.0,7.03999996185303,0.0
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,15.1015119552612,0.5,1.09606504440308,3.12221479415894,0.144337564706802,0.152135610580444,1.70890617370605,4.59855556488037,0.971291303634644,0.0,0.229547947645187,0.25,3.59945678710938,1.0,-0.551568448543549,41.9068870544434,0.136930644512177,1.02598559856415,15.1628198623657,2.37747883796692,0.880534887313843,-0.0241425950080156,34.9095115661621,7.61990022659302,1286.09997558594,1.67750775814056,56.8059005737305,0.236136689782143,,6.76752805709839,0.107379287481308,55.9631538391113,-0.121181078255177,0.0,73.9738082885742,9.0,0.0,0.0,5.09342575073242,0.0
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,2.85546183586121,0.0,0.0456435456871986,0.40824830532074,0.0,0.0,0.0456435456871986,0.193349167704582,0.178043529391289,0.0,0.0,0.0,0.0,6.0,0.0247188322246075,20.7267780303955,0.0,1.5,1.5,0.0,0.493672311306,0.0253361593931913,18.8193511962891,6.2402515411377,114.089996337891,0.0,26.3130702972412,-0.00217214855365455,102.419998168945,0.0,0.0,25.9822158813477,-0.204676657915115,0.0,23.5636234283447,5.36507940292358,0.0,0.0,3.5,3.1143274307251
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,7.6492862701416,1.5,0.553819298744202,1.33502495288849,0.0,0.0,0.504617691040039,1.21125984191895,0.62253075838089,2.0,0.0,0.0,0.517270445823669,1.0,-0.606948912143707,35.1737976074219,0.0,0.0,0.0,0.284269422292709,0.73873770236969,0.545852959156036,24.6407566070557,1.0,179.070007324219,0.146458253264427,34.3316535949707,-0.253500878810883,54.5699996948242,0.400000005960464,0.0,22.4316387176514,-0.153742998838425,1.0,22.2203903198242,4.79289960861206,0.0,1.5,4.44444465637207,0.0
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,19.0046310424805,0.0,1.96494150161743,5.04432916641235,0.0,0.0714285746216774,1.99808990955353,5.05960083007812,0.735583603382111,0.0,0.396553069353104,2.94168281555176,2.97998738288879,0.0,-0.513915777206421,45.4522171020508,0.0,18.7284889221191,2.6993362903595,2.0638587474823,0.81115710735321,0.177283003926277,41.8478088378906,20.1678562164307,2174.10009765625,1.10510015487671,68.5800476074219,0.0135939018800855,,1.35937869548798,0.12972991168499,59.6956214904785,-0.0489122979342937,0.0,48.4770889282227,12.69753074646,0.0,0.0,10.0017232894897,0.0
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,5.36656332015991,0.0,12.960000038147,0.444444447755814,0.0,0.0,0.0,38.8800010681152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.601655960083,0.0,0.0,0.0,0.0,0.898494958877563,0.0,39.9024810791016,0.0,24.0400009155273,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.015625,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.12959432601929,0.0,0.0,0.0,0.0,0.0,0.0,0.534522473812103,0.0772592276334763,2.0,0.0,0.0,0.303045749664307,0.0,-0.0332078598439693,20.4255065917969,0.0,2.38110160827637,0.0,0.0,0.919496953487396,0.0113530382514,7.90347480773926,0.0,44.0200004577637,0.0,6.90347480773926,-0.0365978591144085,0.0,0.0,0.0,5.90347480773926,0.0198230687528849,0.0,8.71275329589844,4.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,39.455982208252,4.11645174026489,3.23596811294556,5.96148014068604,0.0833333358168602,0.592726051807404,6.3322696685791,14.2921676635742,2.11632251739502,0.0,1.31107461452484,0.0,10.8400774002075,1.0,-1.07766318321228,75.2025527954102,0.0416666679084301,13.1667699813843,0.0,7.5932936668396,0.8819180727005,-0.0454118326306343,78.3025741577148,45.442325592041,16417.150390625,4.62508964538574,121.437301635742,-0.134347945451736,,29.6177463531494,0.504789769649506,143.1455078125,0.215791299939156,0.0,151.914642333984,21.9657135009766,3.0,6.05961799621582,11.4667711257935,0.607379555702209
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,7.94583129882812,0.0,0.440438449382782,1.63128232955933,0.0,0.0984888970851898,0.878476858139038,1.94183719158173,0.17491489648819,0.0,0.151780605316162,0.0,1.15422284603119,6.0,0.0169459618628025,21.7267780303955,0.0,0.5,3.53277564048767,0.676073610782623,0.495629847049713,0.0294029656797647,19.8193511962891,5.11154460906982,201.089996337891,0.311330437660217,28.3130702972412,0.0129863806068897,102.419998168945,2.0,0.0487841814756393,30.3145866394043,-0.214661285281181,0.0,29.8919906616211,5.55765581130981,0.0,0.0,3.25,3.1143274307251
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,15.078501701355,0.400000005960464,1.03424668312073,1.24198162555695,0.0,0.0644884407520294,1.66449368000031,4.98520183563232,0.404798656702042,0.0,0.182469829916954,0.0,4.0403413772583,2.0,-0.0324551537632942,30.8111476898193,0.0,4.64519691467285,6.38240623474121,2.33313965797424,0.812572479248047,-0.121960677206516,27.0554981231689,13.5262975692749,2139.05004882812,1.68657195568085,35.5004615783691,-0.177381709218025,81.0299987792969,4.58241033554077,0.0843168050050735,35.9912605285645,0.0492611974477768,0.0,42.7083549499512,10.7142858505249,0.0,0.0,6.57439422607422,0.25
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,15.439923286438,0.40824830532074,1.58550930023193,2.48138046264648,0.0,0.0,1.66695773601532,3.64492082595825,0.437928080558777,0.0,0.0,0.0,2.08273434638977,1.0,-0.264170497655869,24.3234062194824,0.0,7.21301317214966,1.57367265224457,1.06205248832703,0.956989407539368,0.0441020168364048,22.6604595184326,7.7428503036499,2563.03002929688,0.934358060359955,30.0991134643555,0.0228212457150221,35.5299987792969,5.29394674301147,0.0,25.3283672332764,-0.031683687120676,0.0,25.3246440887451,11.5226335525513,0.0,0.0833333358168602,13.1944446563721,0.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,8.29875659942627,0.0,0.541565895080566,1.0618349313736,0.0,0.0456435456871986,0.673308968544006,1.75364923477173,0.261200189590454,1.0,0.142258897423744,0.0,0.89448881149292,1.0,-0.227284252643585,22.2071990966797,0.0,3.30192732810974,0.965489387512207,0.660433828830719,0.756276845932007,0.191924899816513,16.1147556304932,6.29469060897827,420.040008544922,0.272253513336182,22.7027645111084,-0.0961920469999313,32.3400001525879,1.56827390193939,0.0453859269618988,20.730676651001,-0.00862500723451376,0.0,13.1144771575928,5.02422142028809,0.0,0.0,3.70370364189148,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.97489356994629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,2.0,0.0,0.0,0.0,0.0,-0.0697282329201698,18.4255065917969,0.0,0.0,0.0,0.0,0.667447984218597,0.0174320582300425,5.90347480773926,0.0,10.0200004577637,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,13.0717735290527,1.5,0.804750144481659,1.93663287162781,0.0,0.171398758888245,1.72501111030579,3.59411907196045,0.666208922863007,4.0,0.198741674423218,0.0,2.09565162658691,1.0,-0.596909403800964,58.5993041992188,0.0,0.908560276031494,5.08567523956299,1.43395364284515,0.78622442483902,0.544003784656525,37.5442314147949,8.04132747650146,442.089996337891,0.720889091491699,50.7096786499023,-0.2851822078228,54.5699996948242,1.71603500843048,0.0812850072979927,63.0693283081055,-0.0866011530160904,1.0,62.7333717346191,7.13580226898193,0.0,1.5,4.23140478134155,0.0
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,5.67926454544067,0.0,0.344576835632324,0.663854598999023,0.0,0.0645497217774391,0.616456806659698,1.43949389457703,0.0539319403469563,0.0,0.20412415266037,0.0,0.805660843849182,0.0,-0.0224312208592892,9.77446937561035,0.0,2.38110160827637,2.38110160827637,0.366929084062576,0.742395997047424,0.00621890975162387,9.33209228515625,4.58575630187988,289.010009765625,0.165854141116142,12.6641836166382,-0.0118222991004586,20.2299995422363,3.30192732810974,0.0588708110153675,12.3283681869507,0.00106863863766193,0.0,4.33209180831909,2.72222232818604,1.0,0.0,1.4693877696991,0.0
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,14.7491464614868,0.577350258827209,2.20462489128113,3.06455016136169,0.096225045621395,0.283064633607864,2.1981954574585,3.63718104362488,0.537991583347321,2.0,0.529612004756927,0.0,2.43437957763672,1.0,-0.350719213485718,40.4688911437988,0.0263523142784834,0.333333343267441,6.86643552780151,1.6330189704895,0.828353345394135,0.10136341303587,29.422477722168,6.50159645080566,1387.06994628906,0.932654917240143,47.8993873596191,0.00276576145552099,,7.28521108627319,0.13613785803318,51.720890045166,-0.052063200622797,0.0,54.5051040649414,6.85714292526245,0.0,0.16666667163372,4.30839014053345,0.0
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,14.1694602966309,0.0,1.31652355194092,4.2318811416626,0.078567422926426,0.309225648641586,2.51486754417419,4.86111354827881,0.949873328208923,2.0,0.583555698394775,0.0,3.59393405914307,1.0,-0.364611893892288,58.7799453735352,0.0430331490933895,0.721124768257141,8.22002506256104,2.21415400505066,0.854901134967804,-0.0919504836201668,41.481071472168,7.67534255981445,575.140014648438,1.25060284137726,77.2592468261719,0.177783161401749,,0.0,0.226470544934273,77.9726333618164,-0.412363022565842,0.0,86.0867233276367,7.78799343109131,0.0,0.0,4.54321002960205,0.0
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,15.8044118881226,0.428972601890564,0.88196462392807,4.52864742279053,0.0,0.0984628722071648,1.27839088439941,3.57955932617188,1.34256958961487,1.0,0.339632898569107,0.5,2.23681163787842,0.0,-0.888852179050446,55.5469589233398,0.0,3.48490142822266,8.71950435638428,1.30607664585114,0.477200388908386,0.337180703878403,42.2633094787598,13.0609283447266,772.150024414062,0.602151036262512,73.8060455322266,-0.0583386234939098,83.6399993896484,0.0,0.0780694037675858,73.2384414672852,-0.213429600000381,0.0,77.2206039428711,11.6201581954956,2.0,0.333333343267441,8.62809944152832,0.25
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,15.9684085845947,0.0,0.144337564706802,0.81649661064148,0.0,0.0,0.102062076330185,4.19156122207642,0.274783402681351,0.0,0.0,0.264566838741302,2.73532772064209,0.0,-0.218885973095894,27.5199165344238,0.0,25.3299427032471,0.0500000007450581,1.77255725860596,0.84510213136673,0.112157717347145,25.6618518829346,3.79973816871643,3625.07006835938,1.13911056518555,27.8246688842773,-0.0243804603815079,135.830001831055,0.0,0.0,23.3294811248779,-0.0056712687946856,0.0,22.3294811248779,20.3136005401611,0.0,0.0,24.0,0.0
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,4.92996120452881,0.0,0.0707106813788414,0.288675129413605,0.0,0.0,0.100000001490116,1.35281479358673,0.149716675281525,0.0,0.0,0.0,0.858864784240723,0.0,-0.0923533365130424,9.13445663452148,0.0,5.84190702438354,0.0,0.538210809230804,0.443181872367859,0.0312913693487644,8.66446208953857,2.44179677963257,305.019989013672,0.341227769851685,10.2179288864136,-0.00867316219955683,,0.0,0.0,9.99655437469482,-0.00512320687994361,0.0,2.66418385505676,3.11111116409302,1.0,0.0,2.22222232818604,0.0
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,12.2173748016357,0.0,1.41261446475983,1.80055010318756,0.0,0.112873218953609,2.60245728492737,4.85276556015015,0.587785661220551,3.0,0.205950379371643,0.0,2.19068694114685,0.0,-0.471382975578308,53.5998229980469,0.0,0.0,3.30192732810974,1.51746463775635,0.781722486019135,0.367950886487961,36.3745613098145,2.82842707633972,289.089996337891,0.818833470344543,51.1480140686035,-0.305433213710785,,1.48600459098816,0.0614824593067169,58.7547569274902,0.127777829766273,1.0,50.1561470031738,5.55765581130981,0.0,1.5,3.49519896507263,0.0
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,13.8193988800049,0.0,1.37206614017487,3.34349370002747,0.078567422926426,0.177370935678482,1.84699952602386,3.87579941749573,0.699753224849701,2.0,0.617656052112579,0.200000002980232,2.85938143730164,3.0,-0.46362242102623,51.3207092285156,0.0288675129413605,0.333333343267441,7.00029993057251,1.79836523532867,0.742529809474945,0.349033504724503,39.8184700012207,6.08969736099243,790.119995117188,1.00670182704926,55.7024345397949,-0.345245897769928,,3.11506390571594,0.159043774008751,59.2339859008789,0.101094111800194,0.0,74.6684112548828,7.08692455291748,0.0,0.0,4.34567880630493,0.595275402069092
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,7.78142642974854,0.0,1.28307926654816,2.43428707122803,0.0,0.510542154312134,2.93629193305969,4.37070941925049,0.324301987886429,0.0,0.25,0.0,2.87352848052979,4.0,-0.0540415570139885,27.3533821105957,0.0,1.0,1.0,2.05656957626343,0.504784405231476,0.0306772291660309,28.9047393798828,1.63299322128296,352.059997558594,0.98984706401825,34.2243843078613,-0.144587486982346,,2.82842707633972,0.341446727514267,33.4524269104004,-0.192828223109245,0.0,21.5539665222168,2.75,0.0,0.0,1.70132327079773,1.62865054607391
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,8.82332038879395,0.5,0.540044903755188,1.18972265720367,0.0,0.0,0.483002573251724,1.60915231704712,0.300720065832138,1.0,0.142258897423744,0.0,1.07780790328979,0.0,-0.249794781208038,23.6216793060303,0.0,3.53277564048767,1.98270320892334,0.538180232048035,0.75388365983963,0.169149279594421,17.2803840637207,5.98511123657227,494.040008544922,0.276656687259674,24.7814311981201,-0.0679980739951134,41.8199996948242,2.49915194511414,0.043919637799263,20.3983058929443,0.0127077400684357,0.0,20.8851184844971,5.77777767181396,1.0,0.0,4.88888883590698,0.0
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,11.1448211669922,0.0,0.530440151691437,0.89516818523407,0.0,0.0559016987681389,1.14199006557465,3.53200483322144,0.237367153167725,1.0,0.142258897423744,0.0,2.34814858436584,1.0,-0.187085449695587,30.9749641418457,0.0,6.21063280105591,0.793700516223907,1.39078009128571,0.701908588409424,0.143806740641594,22.121955871582,8.25508785247803,784.039978027344,0.839963138103485,31.1289596557617,-0.082731194794178,45.6100006103516,1.10064244270325,0.0511388927698135,31.7450771331787,0.014423456043005,0.0,24.7933387756348,7.34999990463257,0.0,0.0,4.81663513183594,0.0
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,11.3802108764648,2.3292121887207,0.286596477031708,1.03224515914917,0.0,0.0448895953595638,0.571114242076874,2.26876330375671,0.850766003131866,0.0,0.096225045621395,0.0,1.45283901691437,3.0,-0.526425659656525,24.6468143463135,0.0,5.29627513885498,4.32963848114014,0.817119419574738,0.853896856307983,0.116195566952229,22.9888286590576,11.0235061645508,916.059997558594,0.387391597032547,30.31223487854,0.202155575156212,78.9000015258789,1.79132831096649,0.0277777779847383,32.2019500732422,-0.578171849250793,0.0,32.9776573181152,9.84959983825684,0.0,0.608220219612122,6.11999988555908,0.512992799282074
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,7.25409173965454,0.0,0.400000005960464,1.5,0.0,0.0500000007450581,0.654698491096497,1.6722936630249,0.263083457946777,0.0,0.117851130664349,0.0,1.00931572914124,6.0,-0.214691951870918,21.8067417144775,0.0,1.5,0.0,0.667389750480652,0.517159879207611,0.38452285528183,20.3978710174561,0.0,231.119995117188,0.266233772039413,28.7212791442871,-0.391737699508667,,0.0,0.0424264073371887,27.6435871124268,0.226417884230614,0.0,26.2201118469238,5.36507940292358,0.0,0.0,3.5,3.1143274307251
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,8.60305976867676,0.0,0.34552201628685,0.666666686534882,0.240562617778778,0.0502961166203022,0.851616382598877,3.66204619407654,0.195644080638885,0.0,0.537174642086029,1.14471423625946,2.94604754447937,0.0,-0.12717941403389,21.2077178955078,0.212861090898514,4.68483638763428,3.30192732810974,1.62337851524353,0.700689017772675,-0.0122238481417298,20.3366813659668,8.68047523498535,659.039978027344,1.03595471382141,27.4727191925049,0.0627132728695869,,0.0,0.215128555893898,20.3868732452393,-0.0218615140765905,0.0,19.2240390777588,3.86776852607727,0.0,0.0,1.75999999046326,0.0
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,9.33009624481201,0.70710676908493,0.447005808353424,0.981125235557556,0.0,0.0706435441970825,0.739745199680328,1.8198299407959,0.500825941562653,0.0,0.0,0.333333343267441,0.94701474905014,1.0,-0.35731640458107,23.5311241149902,0.0,0.0,1.31037068367004,0.480935782194138,0.685501217842102,0.0755857601761818,18.8864231109619,0.0,494.070007324219,0.123080663383007,23.3808555603027,0.117517948150635,99.7900009155273,3.5361020565033,0.0,27.8798160552979,-0.0335905402898788,0.0,22.164493560791,7.3125,1.0,0.0,5.48096895217896,0.16666667163372
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,13.4924612045288,0.852802872657776,0.479077249765396,1.48803389072418,0.0,0.0166666675359011,0.662158608436584,2.47907018661499,0.74254035949707,0.0,0.117851130664349,1.67667174339294,1.56766033172607,0.0,-0.68756365776062,38.7933349609375,0.0,3.96540641784668,4.32350397109985,0.95037716627121,0.944871068000793,0.554872155189514,28.6616039276123,6.8165454864502,834.099975585938,0.393195003271103,41.601375579834,-0.386142015457153,185.960006713867,2.11601543426514,0.0248451996594667,38.6935348510742,0.212169349193573,0.0,48.4480857849121,10.7142858505249,2.0,0.090909093618393,7.90842866897583,0.090909093618393
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.11535501480103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,0.0,0.0,1.0,-0.0784795805811882,2.77446913719177,0.0,0.0,0.0,0.0,0.668335676193237,0.0,1.33209192752838,0.0,7.01000022888184,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,13.4536924362183,0.0,4.52800750732422,2.48743677139282,0.0,0.0,4.59107398986816,8.61229228973389,0.323013633489609,0.0,0.0,0.0,8.20345878601074,0.0,-0.255111306905746,40.5826110839844,0.0,0.75,0.0,5.30291700363159,0.921144008636475,0.203384175896645,36.3139381408691,0.0,1015.05999755859,5.70128536224365,52.6656303405762,-0.193389430642128,110.959999084473,0.0,0.0,36.389705657959,0.121190220117569,1.0,41.1720733642578,6.55401659011841,0.0,0.5,7.875,0.0
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,15.1030654907227,1.43587291240692,0.420629739761353,1.56771421432495,0.0,0.0478688888251781,0.750617384910583,3.82730865478516,0.386456578969955,0.0,0.142717450857162,0.0,2.55548405647278,5.0,-0.135092437267303,31.3667907714844,0.0,13.2283449172974,4.64039134979248,1.68630254268646,0.354521036148071,-0.0165358185768127,29.5425109863281,12.7224225997925,1850.07995605469,1.02587997913361,38.6448822021484,-0.00755815440788865,94.5800018310547,1.35085594654083,0.0418704636394978,42.0888671875,0.0452958308160305,0.0,47.7721710205078,13.2231407165527,0.0,0.0,8.71005916595459,2.07621812820435
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,19.0305862426758,0.0,2.07464027404785,4.28878307342529,0.0,0.663078248500824,4.47846221923828,7.38569402694702,0.962012469768524,1.0,0.679380238056183,0.0,6.01271295547485,3.0,-0.161313682794571,49.4029502868652,0.0,1.0,33.2407188415527,4.43105220794678,0.935397028923035,-0.00809720903635025,42.6053047180176,6.67383241653442,2359.1201171875,2.89141702651978,73.2652435302734,-0.364670753479004,201.850006103516,9.74951362609863,0.275249153375626,102.415489196777,-0.260594606399536,0.0,127.433067321777,8.79084300994873,6.0,0.0,3.51734066009521,6.59288120269775 \ No newline at end of file
+SMILES,MDEC-11,VCH-7,VPC-5,khs.ssCH2,VP-3,SP-0,MDEC-12,khs.aasC,MDEC-33,VPC-6,VP-4,SP-1,MDEC-13,fragC,VP-5,SP-2,khs.dS,ATSm1,VP-6,SP-3,khs.sSH,ATSm2,geomShape,VP-7,SP-4,ATSm3,SP-5,ATSm4,PetitjeanNumber,SP-6,VC-3,Kier1,SP-7,khs.sOH,khs.dsssP,VC-4,ATSm5,Kier2,topoShape,MDEN-22,ATSc1,VC-5,MDEO-22,TopoPSA,ATSc2,SC-3,Kier3,C1SP2,ATSc3,MDEC-22,khs.sF,C2SP2,ATSc4,MDEC-23,ATSp1,SC-5,C1SP3,ATSc5,C2SP3,khs.ddsN,khs.sCl,ATSp2,khs.aaCH,ATSp3,SCH-5,khs.sssN,WPATH,ATSp4,SCH-6,SPC-4,khs.ssO,ATSp5,SCH-7,SPC-5,khs.dssC,khs.sNH2,VP-0,khs.dsN,SPC-6,ECCEN,khs.ssNH,VCH-5,MDEO-11,VP-1,khs.ssS,VCH-6,VPC-4,khs.dO,MDEO-12,VP-2
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.0,0.297251284122467,3.84781551361084,5.0,4.8261604309082,14.1649255752563,0.0,3.0,2.18224716186523,4.60160636901855,4.03802442550659,9.5889539718628,0.0,1064.06994628906,2.58812427520752,9.06695079803467,0.0,80.5380325317383,1.76239788532257,7.27803897857666,0.0,33.411247253418,0.802934885025024,0.948762476444244,6.47003507614136,53.8253860473633,4.40848445892334,54.1557273864746,0.444444447755814,3.26565074920654,1.4749641418457,14.9173555374146,2.07287216186523,0.0,0.0,0.0510310381650925,63.4700775146484,6.01171875,0.800000011920929,0.5,0.422011852264404,0.124996617436409,0.0,,-0.204527392983437,1.74481725692749,3.12244892120361,0.0,-0.0625816434621811,7.63563060760498,0.0,5.0,0.0842152461409569,10.8951015472412,1671.08520507812,0.260110020637512,2.0,-0.0374845713376999,2.0,0.0,2.0,1986.61828613281,3.0,2874.470703125,0.246399641036987,1.0,753.0,2678.61987304688,0.403259873390198,3.48787593841553,1.0,2609.24438476562,0.511249542236328,6.45834922790527,0.0,0.0,13.9321451187134,0.0,8.3285026550293,301.0,2.0,0.114827267825603,0.0,8.18894577026367,0.0,0.250441700220108,2.23521614074707,0.0,0.0,7.31041860580444
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.111111111938953,0.167705103754997,1.57294845581055,8.0,3.68120312690735,9.96625518798828,4.01577949523926,0.0,1.0,1.85278844833374,2.48398947715759,6.75402021408081,0.894427180290222,1187.02001953125,1.93499660491943,6.03990364074707,0.0,14.7199764251709,1.09885156154633,4.7876935005188,0.0,15.9971113204956,0.74873548746109,0.589834570884705,3.51453518867493,20.6647415161133,3.00613451004028,18.3323707580566,0.444444447755814,1.83991479873657,0.697213590145111,10.5155553817749,1.04034233093262,0.0,0.0,0.0,12.3323707580566,4.67999982833862,0.800000011920929,0.0,0.197275653481483,0.0625,0.0,,-0.125174596905708,0.910683631896973,2.75,0.0,-0.022059790790081,9.90748405456543,0.0,0.0,0.0430801846086979,8.59655952453613,944.191284179688,0.0833333358168602,4.0,0.0414571054279804,4.0,0.0,0.0,1063.29992675781,0.0,1397.30212402344,0.0,2.0,315.0,1250.13012695312,0.16666667163372,1.75930559635162,0.0,823.581909179688,0.262891709804535,2.1989119052887,2.0,0.0,9.5512809753418,0.0,2.88035488128662,200.0,0.0,0.0,0.0,5.82355165481567,0.0,0.111803397536278,1.33956229686737,0.0,0.0,4.81365871429443
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,0.0907718539237976,4.27517080307007,0.0,4.25868463516235,14.9662551879883,0.0,4.0,1.53261888027191,5.03488159179688,2.78280520439148,9.24803733825684,0.0,520.059997558594,1.83735752105713,9.4462833404541,,59.3382377624512,1.0295535326004,7.34388542175293,,31.0907783508301,0.726434886455536,0.785712778568268,5.27759647369385,69.7966995239258,4.07032012939453,64.6417007446289,0.5,2.62091851234436,2.46805334091187,16.3718814849854,1.85684418678284,,,0.392416596412659,60.6526908874512,6.01171875,1.0,0.0,0.276212781667709,0.788515388965607,0.0,20.2299995422363,-0.0928479954600334,2.65470051765442,3.27662110328674,0.0,-0.105688974261284,8.69190216064453,,10.0,0.0800458118319511,12.3619976043701,1788.92126464844,1.51036298274994,1.0,0.043412908911705,0.0,0.0,,2118.89111328125,8.0,3077.27563476562,0.0,0.0,744.0,3252.53540039062,0.16666667163372,5.67183017730713,,2800.99780273438,0.25,8.12655830383301,0.0,0.0,13.7354831695557,0.0,11.0436019897461,301.0,0.0,0.0,0.0,7.45107460021973,,0.0555555559694767,3.2610764503479,,0.0,7.37605953216553
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.286178559064865,0.0902630686759949,1.52087438106537,1.0,4.42312240600586,22.6396179199219,2.85227680206299,4.0,7.11775493621826,1.69609034061432,2.99299693107605,14.9434223175049,3.81638789176941,1986.10998535156,2.0487334728241,12.6684970855713,0.0,43.2145195007324,1.23961889743805,9.62779331207275,0.0,39.6578788757324,0.941666305065155,0.775148987770081,7.44694137573242,54.570484161377,5.76913738250732,54.6859321594238,0.5,4.00751352310181,0.73442941904068,27.24609375,3.04761838912964,3.0,0.0,0.0,55.7047996520996,15.0089235305786,1.0,2.06597971916199,0.998324871063232,0.0166666675359011,0.355689316987991,163.119995117188,-0.830695509910583,1.81173121929169,10.2083330154419,1.0,0.51707923412323,9.83304405212402,0.0,12.0,-0.346795171499252,15.6165952682495,1969.78576660156,0.0833333358168602,1.0,0.371152877807617,0.0,0.0,0.0,2231.376953125,8.0,2920.15380859375,0.0,0.0,2872.0,3026.7626953125,0.170103460550308,3.29952478408813,3.0,2989.29223632812,0.216506347060204,4.86470222473145,4.0,0.0,17.9058933258057,4.0,6.43344736099243,676.0,0.0,0.0,0.381571412086487,9.6083583831787,1.0,0.0561312772333622,1.17988204956055,0.0,1.68707680702209,6.78241920471191
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,0.278502225875854,5.07513189315796,2.0,6.16645097732544,13.4996356964111,0.0,0.0,4.4615421295166,5.51774215698242,3.44831490516663,8.34304141998291,0.0,478.079986572266,2.69017839431763,8.34166049957275,0.0,56.8876953125,1.70590054988861,6.90099382400513,0.0,31.5867538452148,0.933929324150085,1.16393792629242,4.82265472412109,73.2724914550781,4.03859043121338,90.4400482177734,0.5,2.42504143714905,2.80946946144104,14.4099721908569,1.55934536457062,0.0,0.0,0.454568654298782,42.1304550170898,5.17479181289673,1.0,0.0,0.508817732334137,1.65731203556061,0.0,62.6800003051758,-0.194331899285316,2.13230037689209,2.65927982330322,2.0,-0.0395347066223621,3.96540641784668,0.0,2.0,-0.0138863427564502,6.99928522109985,1708.55078125,1.06674861907959,2.0,0.00565024605020881,2.0,0.0,4.0,2025.01196289062,0.0,2885.89379882812,0.0641500279307365,1.0,567.0,2677.8310546875,0.347716152667999,5.07260036468506,0.0,2071.3046875,0.615596115589142,5.97718906402588,2.0,0.0,12.8249940872192,0.0,8.53145694732666,235.0,0.0,0.0372678004205227,0.25,7.62444305419922,1.0,0.184332758188248,5.94472932815552,2.0,0.0,8.20241355895996
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.125,0.0365953594446182,0.55086213350296,2.0,1.61436033248901,9.6817979812622,1.51185786724091,0.0,1.5,0.543477118015289,1.15374362468719,6.25755023956299,1.42275726795197,573.059997558594,0.649015843868256,5.12167978286743,0.0,22.5126934051514,0.399184584617615,3.53191804885864,0.0,16.6135902404785,0.867762565612793,0.129548981785774,3.18605184555054,23.7368316650391,2.07997059822083,20.7315120697021,0.5,1.4998060464859,0.275466829538345,11.0769233703613,0.610650420188904,0.0,0.0,0.0,23.0715236663818,5.671875,1.0,4.0612621307373,0.364419013261795,0.0,0.0,,-0.3445865213871,0.696923434734344,3.70370364189148,0.0,0.368721663951874,0.16666667163372,0.0,0.0,-0.405190736055374,1.88988161087036,735.499816894531,0.0,4.0,0.302039384841919,0.0,0.0,1.0,799.251586914062,0.0,988.957946777344,0.0,0.0,260.0,910.088134765625,0.0680413842201233,1.09341299533844,0.0,729.260864257812,0.164266422390938,2.0614230632782,2.0,0.0,8.51988410949707,2.0,2.38911962509155,151.0,3.0,0.0,0.0,4.72588682174683,0.0,0.0180421955883503,0.36317178606987,0.0,0.0,2.85856318473816
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.0,0.0643754005432129,0.807590544223785,1.0,1.77554035186768,9.8449354171753,0.0,3.0,2.18224716186523,0.802930772304535,1.1948025226593,6.09222412109375,0.0,205.050003051758,0.64647251367569,5.62678480148315,0.0,30.7489147186279,0.354987353086472,3.72395634651184,0.0,18.2318420410156,0.803885221481323,0.0826339572668076,2.70435452461243,27.2418785095215,2.00735235214233,27.9520568847656,0.5,1.305624127388,0.476120948791504,11.0769233703613,0.440141081809998,1.0,0.0,0.0,25.5642414093018,5.02422142028809,1.0,0.0,0.430065751075745,0.0385758392512798,0.0,46.5299987792969,-0.167006641626358,1.09929239749908,3.70370364189148,1.0,-0.18852624297142,2.33481526374817,0.0,6.0,0.202839002013206,7.61591911315918,686.090454101562,0.117851130664349,1.0,-0.0449024625122547,0.0,0.0,2.0,755.617309570312,3.0,954.267883300781,0.0,0.0,266.0,828.989013671875,0.0680413842201233,1.64910209178925,1.0,529.8056640625,0.184195280075073,2.01554727554321,1.0,0.0,7.97065448760986,0.0,2.54828882217407,155.0,0.0,0.0,0.5,4.1460108757019,0.0,0.0240562614053488,0.649613857269287,1.0,0.666666686534882,3.10079336166382
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.0,0.322794586420059,2.90940475463867,2.0,4.6666431427002,17.6983070373535,1.12478840351105,3.0,8.50727558135986,3.58173418045044,3.34725308418274,11.0873537063599,1.69891178607941,1212.08996582031,2.25339484214783,11.9675340652466,0.0,38.0917510986328,1.35009622573853,8.15523910522461,0.0,37.5815582275391,0.666986346244812,0.71968138217926,6.60681915283203,51.6867256164551,5.03832149505615,51.4854469299316,0.5,3.714524269104,1.40758347511292,18.7810649871826,2.29185461997986,0.0,0.0,0.0857578963041306,57.2038764953613,6.62224864959717,1.0,0.0,0.678459644317627,0.303021281957626,0.0,,-0.226721212267876,3.76160454750061,4.06559991836548,0.0,-0.0147260650992393,3.81499123573303,3.0,5.0,-0.0769924074411392,14.5546579360962,1635.85473632812,1.11541044712067,2.0,0.0597031563520432,3.0,0.0,0.0,1972.45239257812,3.0,2799.35864257812,0.117851130664349,0.0,1255.0,2849.39086914062,0.411054402589798,5.66123580932617,1.0,2770.7919921875,0.719620048999786,8.05831909179688,1.0,0.0,13.2194185256958,0.0,11.2497844696045,404.0,1.0,0.0481125228106976,0.814325273036957,8.4912281036377,0.0,0.226064890623093,2.23980665206909,3.0,0.516459047794342,7.33503913879395
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0,0.0917475074529648,2.28189277648926,2.0,4.25312232971191,21.2232494354248,1.71464776992798,7.0,7.14635419845581,2.79999351501465,2.81618618965149,12.9674510955811,1.61451458930969,925.119995117188,1.95818734169006,12.8808031082153,0.0,45.8987693786621,1.12224113941193,9.4638557434082,0.0,36.3236694335938,0.657755076885223,0.560302436351776,7.38552904129028,58.5253219604492,6.35984659194946,63.7974739074707,0.454545468091965,4.84142160415649,0.895420014858246,24.2711067199707,2.59478664398193,0.0,0.0,0.0134987309575081,70.0388031005859,9.87128162384033,0.833333313465118,0.0,0.557290196418762,0.191200897097588,0.0,71.5199966430664,-0.233581453561783,3.33446025848389,5.79561042785645,0.0,0.0411930680274963,5.49318552017212,4.0,10.0,-0.0091674504801631,15.3983068466187,1592.0673828125,1.04390573501587,4.0,0.101698078215122,0.0,2.0,1.0,1893.42724609375,5.0,2698.53637695312,0.0,1.0,1865.0,3003.16674804688,0.12359693646431,6.07639122009277,0.0,2861.79443359375,0.308198094367981,8.34957599639893,0.0,0.0,14.921350479126,0.0,12.7470693588257,490.0,0.0,0.0,1.44224953651428,8.06582641601562,0.0,0.0448895953595638,1.81182384490967,4.0,0.0,5.99667167663574
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.125,0.027377737686038,0.347867757081985,0.0,1.47491872310638,8.10444831848145,3.32753610610962,2.0,0.333333343267441,0.290380626916885,0.907471597194672,5.36370325088501,1.09204828739166,419.010009765625,0.535497665405273,4.08367490768433,0.0,11.7744693756104,0.243633925914764,3.24060010910034,0.0,11.6641836166382,0.852358758449554,0.118634916841984,2.33665585517883,13.6641836166382,1.69104409217834,12.6641836166382,0.5,0.971404492855072,0.164266422390938,9.09090900421143,0.554737865924835,0.0,0.0,0.0,8.33209228515625,4.79289960861206,1.0,0.0,0.151841133832932,0.0,0.0,9.22999954223633,-0.0862094461917877,0.40824830532074,2.84444451332092,0.0,0.00200196006335318,6.67872285842896,0.0,7.0,0.0071904007345438,7.00378656387329,557.022033691406,0.0,1.0,-0.000763180374633521,0.0,0.0,0.0,593.067016601562,4.0,706.748291015625,0.0,0.0,170.0,609.726684570312,0.0833333358168602,0.925812005996704,1.0,369.006317138672,0.117851130664349,1.17459428310394,0.0,0.0,6.87234973907471,0.0,1.19574868679047,125.0,0.0,0.0,0.0,3.63309836387634,0.0,0.0277777779847383,0.313275456428528,0.0,0.0,2.27315974235535
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.544508993625641,0.0277777779847383,1.51242673397064,10.0,5.35370397567749,20.777811050415,8.30852031707764,2.0,5.00828838348389,1.42923772335052,3.17791032791138,13.5656108856201,3.53208184242249,3600.0400390625,2.07339024543762,10.5544385910034,0.0,31.0978755950928,1.06930863857269,8.48372745513916,0.0,29.9925518035889,0.94630342721939,0.457961708307266,6.11735105514526,37.5414886474609,4.73459577560425,42.6492881774902,0.470588237047195,2.94688487052917,0.635919213294983,26.0357151031494,1.70861983299255,0.0,0.0,0.0,43.9776573181152,15.7889270782471,0.888888895511627,0.0,0.544975399971008,0.0448895953595638,0.200000002980232,52.5999984741211,-0.3643958568573,1.15181839466095,10.053539276123,2.0,0.196051120758057,16.3074645996094,0.0,4.0,-0.035453774034977,19.6782150268555,1593.48608398438,0.248005643486977,6.0,-0.322182655334473,8.0,0.0,0.0,1729.32397460938,4.0,2116.28857421875,0.0,0.0,2388.0,2239.41625976562,0.0833333358168602,2.93108129501343,2.0,2128.32373046875,0.096225045621395,4.20715475082397,2.0,0.0,18.1681632995605,0.0,5.50676584243774,690.0,0.0,0.0,0.200000002980232,10.9991140365601,0.0,0.0277777779847383,1.36898148059845,2.0,1.26491105556488,7.57551145553589
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,0.0,0.4352146089077,4.22801399230957,2.0,5.16219615936279,17.1983070373535,1.43458831310272,2.0,6.45510816574097,5.40672016143799,3.99592351913452,10.8070793151855,0.993219435214996,1015.08001708984,2.63785648345947,10.2264137268066,0.0,79.9714202880859,1.59174394607544,7.65910482406616,0.0,34.6786918640137,0.734151124954224,0.961963832378387,6.82029151916504,58.1767959594727,5.29377841949463,71.5603637695312,0.5,3.83800935745239,1.16459262371063,19.3263893127441,2.57373046875,0.0,0.0,0.0155869917944074,98.3399963378906,7.92000007629395,1.0,0.0,0.698850095272064,0.332788020372391,0.0,,-0.356642156839371,2.49331903457642,4.15879011154175,0.0,0.0519969090819359,5.82961845397949,3.0,5.0,0.0612847097218037,14.4412622451782,1613.55224609375,0.608359217643738,3.0,-0.257325053215027,3.0,0.0,1.0,1932.22741699219,4.0,2821.77661132812,0.0641500279307365,1.0,1087.0,2941.099609375,0.30731725692749,4.20538949966431,1.0,2770.91625976562,0.665651738643646,7.96086883544922,0.0,0.0,14.5674390792847,0.0,11.6233434677124,355.0,0.0,0.0496903993189335,0.0,8.29586887359619,0.0,0.235039800405502,2.60053944587708,0.0,0.0,6.71203279495239
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,0.0,0.376418590545654,0.0,0.878310084342957,6.07735013961792,0.0,0.0,0.0,0.0,0.0,2.94337558746338,0.0,39.0499992370605,0.0,3.52072596549988,0.0,31.687198638916,0.0,1.73205077648163,0.0,12.5193958282471,0.691291034221649,0.0,0.0,39.4321250915527,0.0,23.5919132232666,0.333333343267441,0.0,1.90012776851654,7.0,0.0,2.0,0.0,0.420848786830902,0.0,1.85185182094574,0.5,0.0,0.341715097427368,0.222692251205444,0.0,40.4599990844727,-0.120417557656765,1.65470051765442,2.66666674613953,0.0,-0.170003339648247,0.0,0.0,0.0,0.119563356041908,0.0,353.738128662109,0.866025388240814,2.0,0.0,0.0,0.0,3.0,365.384185791016,0.0,425.074951171875,0.0,0.0,42.0,205.307388305664,0.0,2.5980761051178,0.0,0.0,0.0,0.577350258827209,0.0,0.0,5.37345790863037,0.0,0.0,29.0,0.0,0.0,0.5,2.5059130191803,0.0,0.0,1.19230616092682,0.0,0.0,3.28422093391418
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.200000002980232,0.07408207654953,1.75068759918213,2.0,4.01658630371094,19.1564903259277,1.09624147415161,2.0,4.09288930892944,1.84213149547577,2.71217250823975,12.3517036437988,2.71335864067078,1559.11999511719,1.7058641910553,11.2794151306152,0.0,45.5127906799316,0.910924196243286,8.16700267791748,0.0,41.0039138793945,0.901038706302643,0.483398526906967,7.1740927696228,52.375301361084,5.00403213500977,57.1450538635254,0.5,3.33839631080627,0.78316992521286,22.2908096313477,2.00412178039551,1.0,0.0,0.0323152802884579,58.1687660217285,10.518627166748,1.0,3.63872194290161,0.883558392524719,0.0960598140954971,0.100000001490116,,-0.67130446434021,2.3205931186676,6.84297513961792,0.0,0.523445844650269,5.75777912139893,0.0,6.0,-0.682976067066193,7.11354064941406,1770.25183105469,0.343443363904953,4.0,0.774102389812469,0.0,0.0,1.0,2013.91296386719,4.0,2744.28588867188,0.0,0.0,1797.0,2763.7626953125,0.151374712586403,3.77863430976868,2.0,2654.77221679688,0.264858663082123,6.91750574111938,2.0,0.0,15.3539524078369,2.0,8.6490707397461,571.0,3.0,0.0,0.94494080543518,8.92169284820557,0.0,0.0486111119389534,1.30600559711456,2.0,1.04004192352295,6.36542463302612
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,0.0,0.0958543494343758,1.40609633922577,7.0,4.38994264602661,16.777811050415,0.0,3.0,1.28489828109741,1.45897471904755,2.9847207069397,11.7203464508057,0.0,1752.05004882812,2.08001637458801,10.1070346832275,0.0,27.3564777374268,1.14152884483337,8.34499740600586,0.0,28.2433586120605,0.789559662342072,0.729446649551392,6.37298536300659,37.5172233581543,5.10615491867065,36.5169448852539,0.5,3.22738575935364,0.546148478984833,18.7810649871826,2.10308742523193,0.0,0.0,0.0,28.5751724243164,9.62975788116455,1.0,0.0,0.433755367994308,0.0529237762093544,0.0,,-0.216624513268471,1.22850155830383,5.7619047164917,2.0,-0.0241902191191912,21.8486289978027,1.0,9.0,0.0597036592662334,13.3651676177979,1432.98376464844,0.201184466481209,5.0,-0.114233329892159,2.0,0.0,0.0,1618.84606933594,8.0,2092.19262695312,0.0,2.0,1669.0,2001.04028320312,0.268728733062744,2.80429005622864,0.0,1573.30212402344,0.297409504652023,3.71874499320984,1.0,0.0,13.696403503418,0.0,4.52124500274658,638.0,0.0,0.0,0.0,8.39325332641602,0.0,0.102622978389263,1.15266513824463,1.0,0.0,6.05024814605713
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.16666667163372,0.0237628296017647,2.44412589073181,2.0,4.27851963043213,13.5960121154785,2.63999533653259,2.0,0.333333343267441,1.97632420063019,3.24698185920715,8.50414943695068,0.63245552778244,718.080017089844,1.36853063106537,7.53960704803467,1.0,34.0105018615723,0.787162601947784,5.32280158996582,0.0,33.4600944519043,0.88973879814148,0.433078467845917,4.29217720031738,41.8285140991211,2.67718195915222,39.6421890258789,0.5,1.81209897994995,1.09271574020386,16.0555553436279,1.07488453388214,0.0,1.0,0.111803397536278,37.3202018737793,7.55555534362793,1.0,0.0,0.454891264438629,0.0124225998297334,1.5,103.730003356934,-0.347947120666504,1.63090085983276,5.26748991012573,0.0,0.308358460664749,4.34811925888062,0.0,6.0,-0.193633466959,5.46568870544434,819.64208984375,0.16666667163372,4.0,-0.044901080429554,0.0,1.0,0.0,910.014831542969,4.0,1175.302734375,0.0,0.0,661.0,1146.54284667969,0.0833333358168602,2.77902126312256,3.0,1010.36560058594,0.107038088142872,4.1072244644165,0.0,0.0,11.7784557342529,0.0,4.10325860977173,274.0,0.0,0.0,0.5,7.89214563369751,0.0,0.0277777779847383,1.58301293849945,2.0,0.825481832027435,6.06010055541992
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.512992799282074,0.567346453666687,2.85223865509033,1.0,4.86746454238892,20.8948230743408,1.26753270626068,6.0,13.4611682891846,3.14197707176208,2.70314836502075,12.2071371078491,6.60259008407593,1062.09997558594,1.76588320732117,12.9704914093018,0.0,46.7760009765625,0.955172955989838,10.2948322296143,0.0,35.0205078125,0.741801738739014,0.407919257879257,6.66667222976685,58.5799865722656,4.7119140625,72.014289855957,0.461538463830948,3.28653883934021,1.83852887153625,23.2806129455566,1.83006012439728,0.0,0.0,0.180165395140648,56.5101928710938,8.02469158172607,0.857142865657806,0.0,0.867011725902557,0.362099081277847,0.0,26.2999992370605,-0.373398035764694,4.02894496917725,4.6094183921814,1.0,0.00934505928307772,0.200000002980232,7.0,6.0,-0.103439927101135,6.09323167800903,1342.4404296875,1.49606931209564,5.0,0.0371392406523228,0.0,0.0,1.0,1614.43933105469,0.0,2160.51586914062,0.496193736791611,0.0,1966.0,2147.04028320312,0.94334763288498,8.00644397735596,1.0,1825.26159667969,1.37877488136292,9.74153327941895,2.0,0.0,15.0352993011475,0.0,12.9002256393433,566.0,0.0,0.407229274511337,0.0,8.0116662979126,0.0,0.510164797306061,2.95671677589417,1.0,0.5,7.21157789230347
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.0,0.190698266029358,2.52521157264709,3.0,4.06366586685181,13.7316865921021,1.47342324256897,4.0,11.302638053894,3.61139154434204,3.04266119003296,8.98607063293457,2.21649074554443,883.049987792969,2.40812182426453,8.79903984069824,0.0,23.1854400634766,1.54974961280823,7.38778877258301,0.0,23.0766162872314,0.623101592063904,0.96431452035904,6.46965074539185,36.0973320007324,5.68020391464233,40.6512336730957,0.428571432828903,4.28028917312622,0.780680179595947,13.9591836929321,3.12058901786804,1.0,0.0,0.0,39.4492454528809,5.080078125,0.75,0.0,0.480063945055008,0.18280827999115,0.0,,-0.136390775442123,1.73618686199188,2.27555561065674,1.0,-0.0201221220195293,3.41702961921692,1.0,5.0,-0.324326545000076,15.299859046936,1298.21545410156,0.53572005033493,2.0,0.262444376945496,3.0,0.0,0.0,1596.94848632812,2.0,2410.76220703125,0.0,1.0,600.0,2585.56689453125,0.156472027301788,4.05813121795654,0.0,2085.69165039062,0.481190651655197,6.79073429107666,2.0,0.0,10.5196094512939,0.0,10.9176359176636,240.0,0.0,0.0,0.94494080543518,6.34832191467285,0.0,0.0759299695491791,1.73547291755676,2.0,0.0,5.25621271133423
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,1.14471423625946,0.128915131092072,2.13377785682678,0.0,3.45281791687012,14.2067422866821,1.29161906242371,2.0,5.9572377204895,1.98741912841797,1.81507468223572,8.85889625549316,5.03355169296265,883.059997558594,1.07149112224579,8.61765575408936,0.0,22.4033718109131,0.590678095817566,7.13969039916992,0.0,21.99338722229,0.845071732997894,0.330229431390762,5.30495119094849,34.1798667907715,3.89153861999512,36.9275665283203,0.5,2.53646850585938,1.04977834224701,15.3900003433228,1.77448058128357,1.0,0.0,0.0721687823534012,32.0934295654297,5.78000020980835,1.0,1.14471423625946,0.539413750171661,0.465007752180099,0.0,,-0.28415858745575,1.95773088932037,2.88000011444092,4.0,0.011766810901463,2.38110160827637,0.0,3.0,0.0456334538757801,5.42803478240967,1185.62878417969,1.09384369850159,3.0,-0.185609415173531,0.0,0.0,0.0,1404.53869628906,3.0,2047.37646484375,0.0833333358168602,0.0,661.0,1982.95483398438,0.346225053071976,5.18725872039795,0.0,1575.23657226562,0.557809770107269,6.9371132850647,3.0,0.0,10.9675388336182,1.0,8.52343082427979,251.0,1.0,0.0279508493840694,0.650697648525238,5.95959186553955,0.0,0.0909911692142487,2.35481786727905,2.0,0.0,4.95233535766602
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,0.33001434803009,2.11804819107056,1.0,3.16962599754333,8.83649921417236,1.27788615226746,0.0,3.53277564048767,2.40331554412842,2.59290361404419,6.36017322540283,1.80720400810242,420.040008544922,1.63940167427063,5.83615779876709,0.0,20.2077178955078,0.989389538764954,5.25353574752808,0.0,19.5304851531982,0.855962336063385,0.54214209318161,4.85184049606323,30.9512157440186,3.55030250549316,27.1199321746826,0.5,2.51580548286438,0.564040184020996,8.31999969482422,1.70147168636322,0.0,0.0,0.0,18.1704959869385,3.0,1.0,1.0,0.145797193050385,0.123296104371548,0.0,,-0.120427832007408,0.816229462623596,1.171875,0.0,0.0696611776947975,2.57512259483337,0.0,5.0,-0.0235239528119564,6.87156677246094,1058.34155273438,0.247525274753571,1.0,0.00887194089591503,0.0,0.0,0.0,1292.60656738281,0.0,1908.05334472656,0.196418553590775,1.0,213.0,1534.40808105469,0.431443691253662,2.20885157585144,0.0,976.58837890625,0.739593327045441,4.15471124649048,1.0,0.0,7.87578678131104,1.0,5.49978685379028,134.0,1.0,0.0942852050065994,0.0,4.85597991943359,0.0,0.21249720454216,1.27638912200928,0.0,0.0,4.0163311958313
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.25,0.0,0.102062076330185,0.0,1.0,4.99156379699707,0.0,0.0,0.0,0.0,0.25,2.80806040763855,0.0,114.040000915527,0.0,1.92166829109192,0.0,13.9738206863403,0.0,1.39384686946869,0.0,12.9699382781982,,0.0,0.288675129413605,10.481086730957,0.0,5.32836771011353,0.5,0.0,0.102062076330185,6.0,0.0,0.0,0.0,0.0,1.0,3.20000004768372,1.0,0.0,0.465965896844864,0.0,0.5,59.0,-0.445845037698746,0.288675129413605,3.0,0.0,0.371464520692825,0.0,0.0,0.0,-0.193221598863602,0.0,67.4340057373047,0.0,0.0,0.0346191860735416,0.0,0.0,0.0,58.8526954650879,0.0,53.4732856750488,0.0,0.0,31.0,38.9932022094727,0.0,0.577350258827209,2.0,12.0569543838501,0.0,0.288675129413605,0.0,0.0,4.72474479675293,0.0,0.0,29.0,0.0,0.0,0.0,2.65361380577087,0.0,0.0,0.20412415266037,1.0,1.0,1.97474491596222
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.0,0.0907718539237976,1.81020605564117,1.0,3.59878826141357,15.4578189849854,1.70922160148621,4.0,2.78208088874817,2.07993912696838,2.27206492424011,9.97941780090332,0.91774445772171,876.049987792969,1.59427058696747,8.96933937072754,0.0,38.7489128112793,0.945567429065704,7.57453918457031,0.0,27.2318420410156,0.655399203300476,0.489224970340729,5.64626455307007,41.5739707946777,4.34582042694092,47.3447151184082,0.5,2.89583516120911,0.816502928733826,17.3553714752197,1.83991479873657,1.0,0.0,0.0279508493840694,41.5527610778809,7.51300716400146,1.0,0.0,0.428665369749069,0.145252838730812,0.0,46.5299987792969,-0.195726826786995,1.66637456417084,3.85484838485718,1.0,-0.0870365798473358,9.9319200515747,0.0,10.0,0.123690098524094,15.5791988372803,1450.49975585938,0.733301997184753,2.0,0.0194542463868856,0.0,0.0,2.0,1688.53015136719,8.0,2362.88891601562,0.0,0.0,876.0,2526.18823242188,0.16666667163372,4.3791937828064,1.0,2229.13525390625,0.25,6.63413238525391,1.0,0.0,12.8574056625366,0.0,9.03979682922363,320.0,0.0,0.0,0.333333343267441,7.1542649269104,0.0,0.0555555559694767,1.5047060251236,1.0,0.81649661064148,5.31753778457642
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,0.0423489958047867,0.650328814983368,0.0,1.9888436794281,9.09601211547852,0.0,3.0,2.38110160827637,0.685604989528656,1.3354606628418,6.37700986862183,0.0,420.010009765625,0.861140131950378,5.32368564605713,,13.7744693756104,0.345625728368759,4.43315410614014,,14.3320922851562,0.728019118309021,0.18893301486969,3.60758376121521,18.6641845703125,2.79330086708069,17.9962768554688,0.428571432828903,1.37313032150269,0.220051839947701,9.55102062225342,0.885919213294983,,,0.0,13.9962759017944,4.48148155212402,0.75,0.0,0.0548681356012821,0.0426901616156101,0.0,20.2299995422363,-0.0177934914827347,0.538451671600342,2.26843094825745,0.0,-0.00858548190444708,12.4071960449219,,10.0,-0.00100874260533601,11.3998241424561,761.106994628906,0.164266422390938,0.0,-4.63296273665037e-05,0.0,,,861.534057617188,9.0,1113.91076660156,0.0,,240.0,1015.08331298828,0.185395404696465,1.44017744064331,,706.953125,0.190371423959732,2.34362530708313,0.0,0.0,7.14336585998535,,3.05891346931458,151.0,,0.0,0.0,4.21164083480835,,0.0598527938127518,0.491756230592728,,0.0,2.88317441940308
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.22054314613342,0.0710051730275154,1.19711399078369,0.0,2.30096840858459,10.7151784896851,2.41710042953491,4.0,4.38093566894531,1.24140799045563,1.20593225955963,6.54091262817383,6.93853282928467,659.030029296875,0.64602142572403,5.9002366065979,0.0,15.9089260101318,0.362743228673935,4.63799905776978,0.0,15.3286466598511,0.837504863739014,0.143960177898407,3.06608533859253,21.5455856323242,2.04672574996948,20.8266448974609,0.5,1.44879221916199,0.522541344165802,12.0714282989502,0.734461724758148,1.0,0.0,0.0,15.9928302764893,5.18559551239014,1.0,0.0,0.2834792137146,0.144337564706802,0.0,41.8199996948242,-0.261209905147552,1.156653881073,3.27272725105286,0.0,0.193345576524734,0.5,0.0,3.0,-0.0716546773910522,5.60977554321289,748.925903320312,0.272165536880493,3.0,-0.0173166077584028,0.0,0.0,0.0,828.868041992188,2.0,1095.64196777344,0.0,0.0,312.0,1026.84265136719,0.0555555559694767,2.48169636726379,1.0,695.541809082031,0.205950379371643,3.17625427246094,1.0,0.0,8.95737648010254,1.0,3.96793818473816,168.0,0.0,0.0,0.0,4.45737600326538,0.0,0.020833333954215,1.13498711585999,0.0,0.5,3.29031252861023
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,2.21366882324219,0.146628126502037,2.29290461540222,0.0,3.26831603050232,11.63782787323,0.0,0.0,1.19055080413818,2.24835228919983,1.75066792964935,6.85839080810547,4.44104909896851,814.059997558594,1.0059118270874,6.88073015213013,0.0,23.3421745300293,0.732898950576782,4.98302030563354,0.0,20.1949462890625,0.764812529087067,0.205664664506912,3.11692237854004,32.3356399536133,1.90789639949799,31.3670425415039,0.5,1.49074363708496,1.66592991352081,13.0666666030884,0.716743171215057,1.0,0.0,0.25,23.5804290771484,4.88842964172363,1.0,1.10520946979523,0.280997186899185,0.494389832019806,0.0,,-0.249642416834831,2.10518193244934,3.22560000419617,1.0,0.231188908219337,0.0,0.0,0.0,-0.175473555922508,0.0,1070.0537109375,0.665320515632629,3.0,0.048837698996067,0.0,0.0,0.0,1219.33142089844,0.0,1677.45690917969,0.117851130664349,1.0,375.0,1375.05322265625,0.126966953277588,3.52830648422241,0.0,1131.64526367188,0.31812247633934,4.06979179382324,3.0,0.0,10.4608125686646,2.0,4.62201547622681,182.0,1.0,0.0612372420728207,0.0,5.41081285476685,0.0,0.0580047480762005,2.49291849136353,0.0,0.0,5.17838335037231
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.08738040924072,0.0756873562932014,2.15218544006348,0.0,3.09059166908264,11.4222850799561,2.24936532974243,4.0,4.38093566894531,1.83192503452301,2.20429730415344,7.07891750335693,6.31559371948242,690.039978027344,0.854770064353943,6.1132230758667,0.0,23.036678314209,0.55296003818512,4.7760705947876,0.0,19.6682167053223,0.779199957847595,0.246362522244453,3.79110765457153,25.8851547241211,2.12644124031067,29.505786895752,0.444444447755814,1.65587031841278,0.550634443759918,13.0666666030884,0.803497314453125,1.0,0.0,0.0,21.6626148223877,5.91499996185303,0.800000011920929,0.0,0.299844205379486,0.176776692271233,0.0,67.120002746582,-0.271539956331253,1.10028660297394,3.5,0.0,0.20555567741394,0.5,0.0,4.0,-0.0877036303281784,5.60977554321289,985.820251464844,0.19245009124279,2.0,-0.0316442996263504,0.0,0.0,0.0,1092.86328125,2.0,1440.13098144531,0.0,0.0,380.0,1408.74438476562,0.0555555559694767,2.28725790977478,1.0,1048.8349609375,0.189678534865379,3.68419766426086,1.0,0.0,10.1821212768555,1.0,3.985595703125,197.0,0.0,0.0,0.0,5.79449319839478,1.0,0.020833333954215,1.44158387184143,0.0,0.5,4.01505756378174
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,3.35238170623779,0.106045968830585,2.81161236763,0.0,4.23605346679688,20.353006362915,7.29578018188477,6.0,7.90559387207031,2.9533519744873,2.94691467285156,12.5399312973022,11.8224210739136,2434.05004882812,1.63872146606445,12.3443546295166,0.0,30.0433826446533,0.856932818889618,9.11788082122803,0.0,30.1869125366211,0.804100275039673,0.502073585987091,7.56900882720947,44.7647819519043,5.33018016815186,49.259334564209,0.5,3.12817430496216,1.98922491073608,23.2806129455566,2.18633794784546,1.0,0.0,0.223606795072556,49.8128623962402,9.66686534881592,1.0,0.0,0.423524558544159,0.255401641130447,0.0,62.1300010681152,-0.223879605531693,3.15124535560608,5.9903998374939,2.0,-0.0263460818678141,3.43386721611023,0.0,7.0,0.110904671251774,12.9147500991821,1854.10339355469,0.788837313652039,6.0,-0.155965179204941,0.0,0.0,0.0,2143.13427734375,6.0,3001.64086914062,0.0,1.0,1818.0,3127.96044921875,0.136082768440247,5.39512586593628,1.0,2953.65161132812,0.330804079771042,8.64449882507324,2.0,0.0,17.1222381591797,1.0,11.7879323959351,520.0,0.0,0.0,0.200000002980232,8.88699150085449,0.0,0.0481125228106976,2.16961765289307,1.0,0.31622776389122,7.72060489654541
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,0.0385360643267632,0.306271016597748,0.0,1.05158722400665,6.85337114334106,0.0,3.0,1.65096366405487,0.298112750053406,0.572996973991394,4.19837713241577,0.0,217.029998779297,0.32458508014679,3.87279200553894,0.0,10.4944448471069,0.0909610167145729,2.86036610603333,0.0,9.66446208953857,0.669731736183167,0.00621129991486669,1.81676292419434,13.3289251327515,1.33160018920898,11.8823909759521,0.400000005960464,0.504473328590393,0.244108095765114,7.11111116409302,0.0680413842201233,1.0,0.0,0.0,5.02445030212402,2.72222232818604,0.666666686534882,0.0,0.09298737347126,0.0215165745466948,0.0,72.2699966430664,-0.0189520716667175,0.760079681873322,1.70414197444916,0.0,-0.0267242919653654,1.65096366405487,0.0,6.0,-0.000209629492019303,5.85380077362061,417.245635986328,0.16666667163372,0.0,-0.0197017807513475,0.0,0.0,0.0,452.955139160156,3.0,567.394409179688,0.0,0.0,84.0,430.126800537109,0.0680413842201233,1.47827804088593,0.0,150.62841796875,0.20412415266037,1.55802857875824,0.0,2.0,4.83396482467651,0.0,2.07593297958374,67.0,0.0,0.0,0.0,2.53899097442627,0.0,0.0240562614053488,0.342518478631973,0.0,0.0,1.81825315952301
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,1.5,0.072150856256485,1.64580571651459,2.0,3.24919033050537,14.7507123947144,2.93766689300537,2.0,2.10257887840271,1.83555817604065,1.95267963409424,9.3760290145874,3.04879641532898,1301.06005859375,1.24813079833984,9.22469139099121,0.0,30.3416557312012,0.681388914585114,6.75450992584229,0.0,25.1389274597168,0.704979479312897,0.350694715976715,4.782310962677,37.5021171569824,3.61370658874512,35.7742614746094,0.444444447755814,2.35476040840149,1.70994091033936,16.3718814849854,1.45804238319397,0.0,0.0,0.25,32.7127952575684,6.84000015258789,0.800000011920929,0.5,0.467361837625504,0.206168875098228,0.0,,-0.246836364269257,2.32824087142944,4.4963264465332,0.0,-0.0536391399800777,4.35397911071777,0.0,7.0,0.114303968846798,8.45763683319092,1274.09997558594,0.636082768440247,4.0,-0.071491114795208,0.0,0.0,1.0,1454.19665527344,4.0,1977.39721679688,0.144337564706802,1.0,802.0,1799.701171875,0.16666667163372,3.81979632377625,1.0,1717.74694824219,0.249296993017197,4.62952470779419,1.0,0.0,12.6985683441162,0.0,6.47435474395752,305.0,2.0,0.0559016987681389,0.0,6.92963314056396,0.0,0.0600526407361031,1.63339912891388,1.0,0.333333343267441,6.18760967254639
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,0.0,0.240140870213509,2.30941414833069,2.0,3.95567321777344,14.2067422866821,0.0,2.0,4.11402320861816,2.41049361228943,2.63085842132568,8.84155368804932,0.0,558.070007324219,1.58332753181458,8.77575302124023,0.0,40.0660972595215,0.923632979393005,6.89256525039673,0.0,26.4794769287109,0.701494872570038,0.499780982732773,5.16132640838623,43.6569976806641,3.91432476043701,48.1667518615723,0.444444447755814,2.56596803665161,0.779419720172882,15.3900003433228,1.73054313659668,0.0,0.0,0.0134987309575081,43.877857208252,5.78000020980835,0.800000011920929,0.0,0.554324805736542,0.209694892168045,0.0,,-0.29144275188446,2.36467933654785,3.19113564491272,1.0,0.0519745349884033,5.15518665313721,3.0,5.0,-0.0421551801264286,11.1995935440063,1161.53796386719,0.786957681179047,3.0,-0.0978613793849945,1.0,0.0,2.0,1371.25012207031,4.0,1948.89733886719,0.078567422926426,1.0,684.0,1829.86791992188,0.341384649276733,4.40923833847046,0.0,1454.82495117188,0.521960139274597,5.98170328140259,1.0,0.0,11.1354570388794,0.0,7.72555923461914,276.0,0.0,0.0527046285569668,0.0,6.50082206726074,0.0,0.172675892710686,1.81168293952942,1.0,0.0,5.09187793731689
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.0,0.0401238948106766,0.938388526439667,0.0,2.2693989276886,11.4746913909912,0.617213428020477,2.0,0.793700516223907,0.918458342552185,1.31902575492859,6.95352554321289,0.696238338947296,415.070007324219,0.836329340934753,6.66292095184326,0.0,24.9456043243408,0.424434900283813,4.69251155853271,0.0,25.2246952056885,0.652840852737427,0.152220711112022,3.25066614151001,30.9348983764648,2.24578189849854,31.6079387664795,0.444444447755814,1.40729701519012,0.576769828796387,13.0666666030884,0.541233360767365,1.0,0.0,0.0323152802884579,25.9285545349121,5.36507940292358,0.800000011920929,0.0,0.446834176778793,0.0768570229411125,0.0,110.360000610352,-0.346990346908569,1.77216470241547,3.81096410751343,0.0,0.282069772481918,3.30192732810974,0.0,6.0,-0.266479015350342,5.78095483779907,945.834899902344,0.348461717367172,0.0,0.182552009820938,0.0,0.0,0.0,1057.31604003906,4.0,1435.90881347656,0.0,0.0,378.0,1296.7421875,0.0833333358168602,2.86154723167419,1.0,993.5869140625,0.125,3.88553094863892,1.0,1.0,8.37303352355957,1.0,4.57359743118286,198.0,0.0,0.0,0.94494080543518,4.69895887374878,0.0,0.0277777779847383,0.914551973342896,2.0,0.94494080543518,3.52357959747314
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,0.0,0.147059231996536,2.89702010154724,1.0,4.88291597366333,18.8445701599121,0.0,6.0,10.8713521957397,3.62283039093018,3.45775604248047,12.4179229736328,0.0,1031.08996582031,2.33010578155518,11.3063735961914,0.0,52.1271514892578,1.30397474765778,9.57447910308838,0.0,35.8764953613281,0.845540285110474,0.708503007888794,8.0888671875,55.3923835754395,6.43694400787354,66.8488464355469,0.461538463830948,4.1516056060791,0.99232703447342,20.7270412445068,2.75128197669983,1.0,0.0,0.0,73.7549896240234,9.0,0.857142865657806,0.333333343267441,0.530870735645294,0.194404438138008,0.0,26.0200004577637,-0.231393575668335,1.92723095417023,4.54321002960205,0.0,0.0137826073914766,6.87475109100342,0.0,10.0,-0.0387717559933662,20.3441314697266,2032.32336425781,0.486467778682709,2.0,-0.0562202110886574,0.0,0.0,3.0,2418.95092773438,6.0,3443.98071289062,0.0,1.0,1601.0,3753.93896484375,0.206930264830589,4.55821561813354,0.0,3420.6572265625,0.482073456048965,7.69438123703003,1.0,0.0,15.4774780273438,0.0,11.3360910415649,534.0,2.0,0.0,0.25,8.70614337921143,0.0,0.0714328810572624,2.01674127578735,1.0,0.0,6.79236841201782
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0,0.00962250493466854,0.146361693739891,0.0,0.805794417858124,6.69023466110229,0.0,1.0,1.0,0.10611267387867,0.421376675367355,4.30453062057495,0.0,124.040000915527,0.224254429340363,3.6421070098877,0.0,10.8544330596924,0.055412694811821,2.59263896942139,0.0,10.1630182266235,0.8118656873703,0.0182291343808174,1.80083346366882,12.8826694488525,1.25044357776642,10.9379043579102,0.400000005960464,0.451184451580048,0.120451420545578,7.11111116409302,0.235702261328697,1.0,0.0,0.0,6.41173124313354,3.23966932296753,0.666666686534882,0.333333343267441,0.282010853290558,0.0144337564706802,0.0,,-0.122748136520386,0.5,2.0,4.0,-0.139307796955109,1.65096366405487,0.0,1.0,0.0910447984933853,2.62074136734009,346.908172607422,0.16666667163372,0.0,0.0637135580182076,0.0,0.0,0.0,370.574249267578,3.0,438.279449462891,0.0,0.0,88.0,334.605285644531,0.102062076330185,1.04044008255005,0.0,156.071792602539,0.0589255653321743,1.05473780632019,1.0,0.0,4.57369136810303,0.0,1.04044008255005,69.0,0.0,0.0,0.0,2.34381866455078,0.0,0.0192450098693371,0.184552550315857,0.0,0.0,1.43925964832306
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,1.06486093997955,0.0,0.595967471599579,0.0,1.61650276184082,11.1902341842651,1.14297616481781,0.0,0.5,0.453180849552155,0.77428275346756,6.4696741104126,2.42946577072144,547.070007324219,0.351152956485748,5.57618522644043,0.0,23.8827476501465,0.093300461769104,4.05002927780151,0.0,24.4017448425293,0.694303095340729,0.0505434274673462,2.31682276725769,28.0992603302002,1.12076044082642,24.308967590332,0.5,0.520220041275024,0.358251690864563,14.0,0.343443363904953,1.0,1.0,0.0186432246118784,20.3976039886475,6.47750854492188,1.0,0.0,0.707244455814362,0.0,1.5,87.1600036621094,-0.682332277297974,1.50412690639496,5.48096895217896,1.0,0.625794887542725,0.0,0.0,2.0,-0.375981628894806,2.0,435.819030761719,0.0,1.0,0.160854041576385,0.0,0.0,0.0,450.104888916016,0.0,538.532897949219,0.0,0.0,332.0,507.818145751953,0.0,2.51063656806946,3.0,447.389221191406,0.0,3.20971894264221,2.0,0.0,8.77592658996582,1.0,2.57801580429077,159.0,0.0,0.0,0.16666667163372,4.08839130401611,0.0,0.0,0.567122519016266,1.0,1.85314404964447,2.69294548034668
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.5,0.0,0.0,0.0,0.36509120464325,5.154700756073,0.0,0.0,1.0,0.0,0.0,2.64273452758789,2.82842707633972,91.0199966430664,0.0,2.48803377151489,0.0,7.54893827438354,0.0,1.33333337306976,0.0,5.66418409347534,0.620574593544006,0.0,0.0,7.43865299224854,0.0,5.32836771011353,0.333333343267441,0.0,0.222420245409012,6.0,0.0,1.0,0.0,0.0,0.0,2.22222232818604,0.5,0.0,0.19309838116169,0.0322748608887196,0.0,37.2999992370605,-0.112960740923882,0.666666686534882,3.0,2.0,0.0317592620849609,0.0,0.0,0.0,-0.015347714535892,0.0,171.350662231445,0.333333343267441,1.0,0.0,0.0,0.0,0.0,160.023239135742,0.0,163.172256469727,0.0,0.0,29.0,87.1754302978516,0.0,1.33333337306976,0.0,0.0,0.0,0.0,2.0,0.0,3.56256866455078,0.0,0.0,24.0,0.0,0.0,0.5,1.53128433227539,0.0,0.0,0.229144126176834,1.0,0.0,1.08548259735107
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.0,0.142841443419456,2.05933499336243,0.0,4.48398685455322,19.5622673034668,2.28453755378723,4.0,3.57736825942993,2.18212008476257,2.94642210006714,13.5594987869263,1.67667174339294,1645.06005859375,1.88280165195465,12.3368816375732,0.0,31.8178520202637,0.90139901638031,10.6761751174927,0.0,33.8510971069336,0.794776737689972,0.539776146411896,8.74736404418945,50.0887145996094,6.94765663146973,52.2511749267578,0.5,4.18646287918091,0.82171767950058,21.2403755187988,3.05641078948975,0.0,0.0,0.0510310381650925,44.5907783508301,9.42768573760986,1.0,0.0,0.590445935726166,0.164198160171509,0.16666667163372,67.870002746582,-0.346078157424927,1.98792779445648,4.85492658615112,1.0,0.0550541058182716,16.7580299377441,0.0,17.0,-0.00748017523437738,17.7196140289307,1784.80627441406,0.690704941749573,1.0,0.042696014046669,0.0,0.0,0.0,2101.46508789062,14.0,2972.5234375,0.0680413842201233,1.0,2231.0,2934.44580078125,0.578977882862091,5.04940223693848,2.0,2515.52734375,0.822353780269623,8.18496227264404,2.0,0.0,15.1631107330322,0.0,11.3574256896973,740.0,1.0,0.0228217728435993,0.25,8.78829956054688,0.0,0.156205251812935,1.6135162115097,2.0,0.934275984764099,6.45910167694092
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.200000002980232,0.0817336365580559,1.61464357376099,1.0,4.08555507659912,23.3445701599121,1.90837526321411,6.0,9.6194190979004,1.80683732032776,2.47410488128662,14.4337778091431,3.19724225997925,1279.11999511719,1.63108313083649,14.0560998916626,0.0,49.0001564025879,0.844091057777405,10.3331909179688,0.0,39.6269454956055,0.587892174720764,0.421808898448944,7.70789813995361,63.1279373168945,6.11639213562012,66.6871337890625,0.466666668653488,4.14371347427368,0.889720618724823,27.24609375,2.80470061302185,0.0,0.0,0.0134987309575081,62.3091430664062,11.9234399795532,0.875,0.0,1.03656268119812,0.135352298617363,0.608220219612122,95.9700012207031,-0.5497105717659,3.42946171760559,7.77520656585693,2.0,0.0704896375536919,4.53731298446655,3.0,10.0,0.194837480783463,16.348331451416,1591.83251953125,1.0053938627243,4.0,-0.683186411857605,1.0,1.0,1.0,1843.15112304688,6.0,2533.02392578125,0.0,0.0,2848.0,2661.71948242188,0.136082768440247,6.20348310470581,3.0,2440.25073242188,0.276854544878006,7.84810161590576,2.0,0.0,16.8212966918945,0.0,10.9435710906982,724.0,0.0,0.0,1.19526600837708,9.02097034454346,0.0,0.0481125228106976,1.52536106109619,4.0,2.51648926734924,6.38787317276001
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.793700516223907,0.0,5.73584890365601,3.0,7.77814102172852,14.8889055252075,2.58456468582153,0.0,1.65096366405487,5.20302581787109,4.95241498947144,8.91836261749268,2.60027813911438,1027.08996582031,3.24008440971375,7.3774790763855,1.0,41.552734375,1.84157657623291,5.4974422454834,0.0,38.9669189453125,0.722443997859955,0.96600329875946,3.507000207901,51.7453994750977,2.22840571403503,46.610107421875,0.444444447755814,1.44038736820221,2.54792833328247,19.0,0.83536410331726,0.0,1.0,0.335410207509995,44.8924179077148,9.83364868164062,0.800000011920929,0.0,0.866661727428436,0.0416666679084301,1.31556057929993,138.259994506836,-0.566419005393982,1.61782073974609,7.37279987335205,2.0,0.359758257865906,0.685006737709045,0.0,0.0,-0.214574784040451,3.79021191596985,1081.07934570312,0.117851130664349,4.0,-0.477301210165024,2.0,0.0,0.0,1187.5966796875,0.0,1486.51208496094,0.0,0.0,738.0,1519.185546875,0.0,3.07915759086609,4.0,1433.15270996094,0.0,3.79847741127014,2.0,0.0,13.9392910003662,0.0,4.12832593917847,251.0,0.0,0.0,0.200000002980232,9.76392078399658,1.0,0.0,4.71259880065918,2.0,1.92224907875061,9.78234958648682
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,0.090909093618393,0.289937257766724,3.31564044952393,2.0,5.64628505706787,26.2503471374512,2.50188446044922,5.0,8.31306457519531,3.93529915809631,4.06683444976807,16.9853496551514,2.99214935302734,1876.14001464844,2.83736801147461,16.5972805023193,0.0,54.7201347351074,1.75611245632172,13.3205003738403,0.0,47.707202911377,,1.09714543819427,11.2864789962769,78.8950500488281,9.2979793548584,81.6365661621094,0.5,6.85424518585205,1.20629966259003,28.994083404541,5.41897201538086,0.0,0.0,0.0471060611307621,87.1247100830078,11.6230964660645,1.0,0.0,1.50276494026184,0.179244458675385,0.851422488689423,,-1.14837682247162,4.07515811920166,6.11248207092285,1.0,0.592566967010498,7.47904920578003,3.0,1.0,-0.322976619005203,19.9385013580322,2296.22534179688,0.834531307220459,0.0,0.309784680604935,11.0,0.0,1.0,2801.42553710938,7.0,4218.4833984375,0.0680413842201233,2.0,4014.0,4579.76904296875,0.442034065723419,7.37378025054932,4.0,4301.78857421875,0.912098109722137,12.8745861053467,4.0,0.0,19.422830581665,1.0,18.3011455535889,942.0,0.0,0.0441941730678082,0.474957138299942,10.5228281021118,0.0,0.177202343940735,2.29267644882202,3.0,2.31107211112976,7.98457717895508
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.777872085571289,0.0587199702858925,2.03703379631042,0.0,4.00885057449341,20.1898708343506,2.0413646697998,5.0,5.50270652770996,2.33739638328552,2.58945727348328,12.6899080276489,5.78296089172363,1323.11999511719,1.67014670372009,11.8160743713379,0.0,39.5745086669922,0.798663198947906,9.34150123596191,0.0,40.5504531860352,0.696690320968628,0.402688026428223,7.31070518493652,53.8659400939941,5.62176132202148,61.153377532959,0.461538463830948,3.29891395568848,0.876264572143555,23.2806129455566,1.94333922863007,1.0,0.0,0.0323152802884579,66.054069519043,10.15625,0.857142865657806,1.98270320892334,0.9834765791893,0.159439206123352,0.090909093618393,149.059997558594,-0.835586965084076,2.62773132324219,5.9903998374939,2.0,0.859729170799255,3.96540641784668,0.0,5.0,-0.780903875827789,6.484206199646,1797.48583984375,0.661163151264191,1.0,0.325235694646835,0.0,0.0,0.0,2083.26831054688,4.0,2938.35815429688,0.0,1.0,1884.0,3087.08203125,0.151374712586403,5.23882532119751,2.0,2934.80493164062,0.245216801762581,8.22649955749512,2.0,0.0,15.4010343551636,1.0,11.8183107376099,559.0,0.0,0.0,1.42381393909454,8.21883106231689,0.0,0.0389581173658371,1.61584210395813,3.0,1.35477125644684,5.96617937088013
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.5,0.0143443830311298,1.24959719181061,1.0,2.16240191459656,10.5520420074463,2.60297131538391,1.0,1.5,1.35759699344635,1.51186549663544,6.66390228271484,2.88449907302856,602.030029296875,0.900659799575806,5.60498952865601,0.0,22.8472099304199,0.289362192153931,4.26497745513916,0.0,16.7823848724365,0.769048452377319,0.150499880313873,3.45724487304688,21.6682224273682,2.22925329208374,25.370813369751,0.428571432828903,0.95085734128952,0.461833924055099,12.0714282989502,0.589024305343628,0.0,0.0,0.0,24.3980274200439,5.77777767181396,0.75,0.0,0.251544624567032,0.104700192809105,0.0,20.3099994659424,-0.114660739898682,0.846813380718231,3.27272725105286,1.0,-0.0649284422397614,6.40992593765259,0.0,6.0,0.0821291282773018,6.68071794509888,850.168762207031,0.245234087109566,3.0,-0.018947271630168,1.0,0.0,1.0,938.564208984375,5.0,1197.02795410156,0.0,1.0,296.0,1200.06713867188,0.102062076330185,1.88995587825775,0.0,1026.28942871094,0.0589255653321743,3.36791276931763,1.0,0.0,9.16056346893311,0.0,3.96710610389709,149.0,0.0,0.0,0.0,5.13025808334351,0.0,0.0320750139653683,0.842932224273682,1.0,0.0,3.59393000602722
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,0.0,0.0611544251441956,0.746724545955658,1.0,1.7232232093811,9.8449354171753,1.27788615226746,3.0,2.18224716186523,0.744565606117249,1.14091062545776,6.09222412109375,1.70914804935455,328.040008544922,0.62962019443512,5.62678480148315,0.0,23.0361614227295,0.338086396455765,3.72395634651184,0.0,16.2801055908203,0.791705548763275,0.0813190042972565,2.70435452461243,23.3384037017822,2.00735235214233,21.4486885070801,0.5,1.305624127388,0.4567950963974,11.0769233703613,0.440141081809998,1.0,0.0,0.0,15.8997507095337,5.02422142028809,1.0,0.0,0.397545427083969,0.0340206921100616,0.0,46.5299987792969,-0.165969803929329,1.09929239749908,3.70370364189148,1.0,-0.149943381547928,2.33481526374817,0.0,5.0,0.153265193104744,7.61591911315918,647.093994140625,0.117851130664349,2.0,-0.0542883723974228,0.0,0.0,1.0,709.633483886719,3.0,898.19140625,0.0,0.0,266.0,783.669677734375,0.0680413842201233,1.64910209178925,1.0,507.055877685547,0.184195280075073,2.01554727554321,1.0,0.0,7.83676099777222,0.0,2.54828882217407,155.0,0.0,0.0,0.5,4.07906436920166,0.0,0.0240562614053488,0.613013684749603,1.0,0.666666686534882,3.02866840362549
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.0,0.0674257501959801,0.77232825756073,3.0,1.54469537734985,9.13782787322998,0.908560276031494,0.0,0.5,0.638434052467346,0.978368282318115,5.66390228271484,1.15470051765442,493.059997558594,0.458048462867737,4.91503524780273,0.0,15.4033708572388,0.147138029336929,3.71449995040894,0.0,14.4361352920532,0.833278834819794,0.0412522330880165,2.96512889862061,19.4878330230713,1.96538686752319,18.183126449585,0.5,0.977339208126068,0.274059772491455,10.0833330154419,0.250682771205902,1.0,0.0,0.0,16.5980396270752,4.296875,1.0,0.0,0.329452127218246,0.0653902590274811,0.0,83.870002746582,-0.152269244194031,0.84120112657547,2.25,0.0,-0.0802217423915863,1.31037068367004,0.0,0.0,0.165720090270042,2.94168281555176,459.26708984375,0.287863373756409,6.0,-0.0880926698446274,0.0,1.0,0.0,516.851135253906,0.0,682.207336425781,0.096225045621395,1.0,193.0,559.824462890625,0.219821989536285,1.94407677650452,0.0,384.848175048828,0.322104275226593,2.91585254669189,0.0,0.0,6.59691476821899,0.0,3.52169752120972,109.0,1.0,0.0288675129413605,0.721124768257141,3.43890500068665,0.0,0.0621898733079433,0.610594511032104,2.0,0.0,2.29596590995789
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,0.0320750139653683,0.359116762876511,0.0,1.83625328540802,8.93287467956543,0.0,2.0,0.5,0.364411175251007,1.20963907241821,6.44948959350586,0.0,469.010009765625,0.78468644618988,5.24377393722534,,13.3599882125854,0.286372244358063,4.11615657806396,,14.3323707580566,0.838659644126892,0.160375073552132,3.31708836555481,17.6647415161133,2.63299322128296,14.664740562439,0.5,1.23148417472839,0.16666667163372,9.55102062225342,0.833333313465118,,,0.0,10.3323707580566,5.02422142028809,1.0,0.0,0.0349450334906578,0.0,0.0,12.0299997329712,-0.0157572962343693,0.40824830532074,3.0,0.0,-0.00495727034285665,13.9952611923218,,12.0,0.00224458891898394,8.07939052581787,739.75537109375,0.0,0.0,0.000875008758157492,0.0,,,814.43408203125,10.0,995.543273925781,0.0,0.0,264.0,833.965148925781,0.20412415266037,0.813052535057068,,588.9658203125,0.144337564706802,1.27903914451599,0.0,0.0,7.27350282669067,0.0,1.57908487319946,174.0,1.0,0.0,0.0,4.32136726379395,,0.0641500279307365,0.27578341960907,,0.0,2.85705089569092
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,0.5,0.0348516218364239,2.38298010826111,0.0,3.36422657966614,16.3804683685303,3.09901428222656,3.0,2.06597971916199,2.44432497024536,2.23994755744934,10.2320175170898,2.95115184783936,982.070007324219,1.30102252960205,10.3380937576294,0.0,28.7750473022461,0.637437582015991,7.35629510879517,0.0,26.4063720703125,0.705787122249603,0.396878212690353,5.85534620285034,44.1802024841309,4.32631683349609,40.0668334960938,0.454545468091965,2.51549935340881,0.895032346248627,18.3402652740479,1.97535037994385,1.0,0.0,0.0432965308427811,41.258659362793,7.2664361000061,0.833333313465118,0.5,0.653690218925476,0.329681694507599,0.0,,-0.525439500808716,2.93835973739624,4.5211181640625,2.0,0.308598518371582,6.34884834289551,3.0,5.0,-0.154609903693199,10.6419916152954,1252.76318359375,0.859116733074188,2.0,0.0988806784152985,0.0,0.0,0.0,1471.69982910156,7.0,2098.84814453125,0.0,0.0,1064.0,2240.36352539062,0.185395404696465,4.7294659614563,1.0,1944.37084960938,0.151623263955116,7.45267724990845,0.0,0.0,12.0025844573975,0.0,9.36271095275879,385.0,0.0,0.0,0.0,6.57369041442871,0.0,0.0470227859914303,1.84633195400238,0.0,0.16666667163372,5.12041521072388
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.200000002980232,0.0817336365580559,1.67334222793579,1.0,4.06935214996338,23.3445701599121,1.93160939216614,6.0,9.3962516784668,1.86251759529114,2.53913331031799,14.4337778091431,3.16729068756104,1279.11999511719,1.62229692935944,14.0560998916626,0.0,49.0001564025879,0.777594983577728,10.3176755905151,0.0,39.6269454956055,0.55581122636795,0.443226933479309,7.77300024032593,63.1279373168945,6.14559459686279,66.6871337890625,0.5,3.8761990070343,0.889720618724823,27.24609375,2.85740089416504,0.0,0.0,0.0134987309575081,63.9287872314453,11.9234399795532,1.0,0.0,1.03641247749329,0.135352298617363,0.608220219612122,95.9700012207031,-0.550332844257355,3.42946171760559,7.77520656585693,2.0,0.0694577023386955,4.66856145858765,3.0,10.0,0.209552764892578,16.4123420715332,1589.17639160156,1.0053938627243,4.0,-0.626372039318085,1.0,1.0,1.0,1839.18078613281,6.0,2525.96899414062,0.0,0.0,2924.0,2651.53637695312,0.136082768440247,6.19452524185181,3.0,2416.46362304688,0.276854544878006,7.90492391586304,2.0,0.0,16.8212966918945,0.0,11.1113996505737,762.0,0.0,0.0,1.19526600837708,9.02097034454346,0.0,0.0481125228106976,1.51725947856903,4.0,2.51648926734924,6.38787317276001
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.412740916013718,0.0447789765894413,1.68115019798279,4.0,3.31982350349426,15.1209554672241,4.80700492858887,3.0,3.83851957321167,2.12728905677795,2.22554612159729,9.54444217681885,3.88363003730774,1301.05004882812,1.53277182579041,7.86549377441406,0.0,29.98166847229,0.855477392673492,6.23383712768555,0.0,23.4468479156494,0.759106457233429,0.431746631860733,4.74863576889038,30.7475833892822,3.86135578155518,37.5338325500488,0.5,2.59209585189819,0.503632485866547,18.0499992370605,1.44309151172638,1.0,0.0,0.0,38.8378868103027,9.1065092086792,1.0,0.0,0.409995883703232,0.088229551911354,0.0,52.9000015258789,-0.245332449674606,1.22447776794434,5.05785131454468,2.0,0.0765572935342789,6.41050004959106,0.0,4.0,-0.0837278589606285,12.629186630249,1321.29565429688,0.252697080373764,4.0,0.0726971924304962,2.0,0.0,1.0,1494.05212402344,3.0,1992.24499511719,0.0,1.0,777.0,2230.36181640625,0.0680413842201233,2.72371745109558,0.0,2142.54907226562,0.135508760809898,4.30002307891846,2.0,0.0,12.944260597229,1.0,6.31482791900635,250.0,0.0,0.0,0.16666667163372,7.25168132781982,0.0,0.0240562614053488,1.15082085132599,1.0,0.0,4.7013840675354
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,2.28930640220642,0.11590538173914,3.06555581092834,4.0,4.46923065185547,16.3280620574951,9.43001556396484,2.0,2.26617860794067,2.87281560897827,3.48198366165161,10.2362022399902,6.22988271713257,2674.02001953125,2.00089740753174,10.4437265396118,0.0,23.1344566345215,1.47243213653564,6.8190450668335,0.0,24.1627388000488,0.743933439254761,0.670631468296051,5.80455541610718,34.8269233703613,3.79928302764893,31.2182064056396,0.5,2.91221451759338,2.23130679130554,18.3402652740479,1.50770425796509,0.0,0.0,0.25,27.4982776641846,7.71349859237671,1.0,0.0,0.264223396778107,0.25,0.0,,-0.130347147583961,2.78463673591614,5.86419773101807,0.0,-0.121629260480404,8.41708183288574,0.0,4.0,0.126548826694489,12.8862371444702,1496.17565917969,0.433012694120407,9.0,0.00228667072951794,3.0,0.0,0.0,1686.07958984375,4.0,2265.7607421875,0.0,1.0,1212.0,2097.32397460938,0.151374712586403,3.62196135520935,1.0,1786.96923828125,0.284787505865097,5.3214430809021,0.0,0.0,15.2253408432007,0.0,5.6287989616394,437.0,0.0,0.0,0.0,8.71005249023438,0.0,0.0582068078219891,2.30519413948059,0.0,0.0,8.23207950592041
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.595275402069092,0.0433563962578773,1.14153695106506,1.0,2.19350671768188,12.1817979812622,1.76032793521881,0.0,1.5,1.02706205844879,1.47768831253052,7.46465682983398,2.13413596153259,849.070007324219,0.838843941688538,7.05489540100098,0.0,25.8726825714111,0.592630088329315,4.63336229324341,0.0,19.7797756195068,0.893857419490814,0.202830567955971,3.63458013534546,30.235387802124,2.39183592796326,26.4238719940186,0.444444447755814,1.90850913524628,1.04173386096954,14.0625,0.875172734260559,0.0,0.0,0.125,28.9024486541748,6.07438039779663,0.800000011920929,4.0612621307373,0.453916877508163,0.0,0.0,84.2699966430664,-0.367327481508255,1.90403020381927,4.81663513183594,0.0,0.345910608768463,0.142857149243355,0.0,0.0,-0.34142929315567,1.63976919651031,965.335815429688,0.0,4.0,0.174907580018044,0.0,0.0,1.0,1074.71862792969,0.0,1408.24291992188,0.0,0.0,456.0,1277.3681640625,0.0680413842201233,2.39749026298523,0.0,1132.23889160156,0.164266422390938,3.52449893951416,1.0,0.0,10.3901281356812,1.0,3.75694727897644,214.0,4.0,0.0,0.0,5.5685772895813,0.0,0.020833333954215,0.906518399715424,0.0,0.0,4.39143514633179
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.381571412086487,0.0,4.97582483291626,5.0,7.97686815261841,10.8639612197876,3.74262523651123,0.0,0.0,4.23374700546265,6.64284229278564,6.6819806098938,0.0,842.059997558594,4.66457080841064,5.12132024765015,1.0,39.5826110839844,3.33097386360168,3.3409903049469,0.0,35.3139381408691,0.867984473705292,2.44410824775696,2.56066012382507,42.5378799438477,1.24371838569641,35.5415649414062,0.444444447755814,0.728553414344788,2.19089031219482,14.0,0.426776707172394,0.0,1.0,0.335410207509995,32.2320251464844,8.31999969482422,0.800000011920929,0.0,0.323851048946381,0.0,0.5,110.959999084473,-0.247291162610054,0.926776707172394,7.03999996185303,0.0,0.179173097014427,2.70865225791931,0.0,0.0,-0.112907931208611,0.0,974.154479980469,0.0,8.0,-0.0558276250958443,0.0,0.0,0.0,1006.76617431641,0.0,1127.88452148438,0.0,0.0,356.0,1077.31469726562,0.0,1.43566012382507,2.0,950.176452636719,0.0,2.31066012382507,0.0,0.0,12.3679056167603,0.0,1.73299515247345,180.0,0.0,0.0,0.0,10.1785268783569,2.0,0.0,3.29203581809998,0.0,0.0,10.1363344192505
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,2.4500949382782,0.0936713963747025,2.46924066543579,1.0,4.18027067184448,19.4827632904053,8.10866832733154,5.0,5.44454526901245,2.59573793411255,2.80828523635864,12.1124105453491,8.51844596862793,2375.0400390625,1.67344260215759,11.911205291748,0.0,28.268913269043,0.956637501716614,8.60481262207031,0.0,28.5227279663086,0.85377824306488,0.519754827022552,6.88243389129639,42.1005973815918,5.08890151977539,44.2630577087402,0.461538463830948,3.20279884338379,1.94124782085419,22.2908096313477,2.118647813797,0.0,0.0,0.223606795072556,43.6504020690918,9.46745586395264,0.857142865657806,0.0,0.322954326868057,0.211340844631195,0.0,49.4099998474121,-0.165367648005486,3.02683663368225,6.26086950302124,2.0,-0.0327445641160011,6.37440586090088,0.0,7.0,0.110887348651886,15.0729455947876,1784.17150878906,0.635670959949493,6.0,-0.0961226150393486,1.0,0.0,0.0,2045.17150878906,7.0,2818.32080078125,0.0,1.0,1705.0,2852.98608398438,0.151374712586403,4.82877683639526,0.0,2658.35693359375,0.282404571771622,7.25403928756714,2.0,0.0,16.5122680664062,0.0,9.82612419128418,538.0,1.0,0.0,0.200000002980232,8.94314670562744,0.0,0.0518340393900871,2.01114583015442,2.0,0.0,7.67917585372925
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0769230797886848,0.0639632046222687,0.76693993806839,0.0,2.66047382354736,15.9493827819824,2.5582754611969,4.0,3.73671245574951,0.719523727893829,1.70881175994873,10.5628814697266,2.26892328262329,1059.06005859375,1.01166152954102,9.36215782165527,0.0,25.8178520202637,0.466844409704208,6.84043979644775,0.0,25.6572933197021,0.561480224132538,0.20211660861969,5.57426118850708,35.0917282104492,4.02635478973389,31.6538467407227,0.461538463830948,2.68086767196655,0.465428918600082,18.3402652740479,1.54020321369171,2.0,0.0,0.0,31.0374031066895,9.33333301544189,0.857142865657806,0.16666667163372,0.545628249645233,0.0,0.16666667163372,83.6399993896484,-0.497649103403091,1.47839784622192,6.57439422607422,0.0,0.366854697465897,7.10457706451416,0.0,11.0,-0.153221637010574,13.166036605835,1154.24035644531,0.0,1.0,0.0559629127383232,0.0,0.0,0.0,1284.85107421875,8.0,1644.35974121094,0.0,0.0,1221.0,1527.96325683594,0.16666667163372,2.29958534240723,2.0,1334.82568359375,0.260110020637512,3.61627101898193,2.0,0.0,12.2241535186768,2.0,4.28365278244019,458.0,0.0,0.0,0.125,6.50499582290649,0.0,0.0555555559694767,0.624083042144775,0.0,1.07456994056702,4.43130016326904
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,0.0,0.0768247172236443,0.89466255903244,12.0,4.4690318107605,17.7862453460693,2.17354345321655,0.0,4.32963848114014,0.784355700016022,2.88983988761902,11.55774974823,0.3462053835392,2812.06005859375,1.71282732486725,9.35451412200928,0.0,28.6468143463135,0.997945070266724,7.17444276809692,0.0,26.6567363739014,0.650904417037964,0.587372779846191,4.915123462677,33.7595710754395,3.22343325614929,34.8611717224121,0.5,1.98290681838989,0.434377789497375,22.0416660308838,1.21033012866974,3.0,0.0,0.0,28.5377655029297,13.2366228103638,1.0,0.0,0.743053436279297,0.0723477751016617,0.25,,-0.245461076498032,1.08861255645752,9.33333301544189,1.0,-0.271552234888077,15.9496774673462,0.0,0.0,0.193350970745087,9.08999061584473,1141.31848144531,0.310875236988068,3.0,-0.0558077432215214,14.0,0.0,0.0,1210.48791503906,0.0,1412.19299316406,0.096225045621395,0.0,1888.0,1283.88391113281,0.248005643486977,2.53502583503723,2.0,1117.74987792969,0.302175432443619,3.32755064964294,1.0,0.0,14.8610677719116,0.0,3.77308320999146,669.0,0.0,0.0555555559694767,1.18558597564697,9.37305450439453,0.0,0.0817654132843018,0.792209148406982,1.0,2.21305155754089,6.68467664718628
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,1.49018824100494,0.0267812851816416,2.32910418510437,2.0,4.94086647033691,14.4662551879883,3.64281344413757,3.0,1.5,1.64248430728912,2.33266687393188,8.97400569915771,3.75565123558044,1179.07995605469,1.20343482494354,7.73685073852539,1.0,34.1815376281738,0.83614456653595,6.28090620040894,0.0,34.3502769470215,0.89745569229126,0.445198744535446,4.54519605636597,43.5255737304688,2.89340496063232,40.5818176269531,0.444444447755814,2.20523023605347,1.25119972229004,17.0526313781738,1.25327742099762,0.0,1.0,0.111803397536278,37.3143653869629,7.69526624679565,0.800000011920929,0.5,0.630293905735016,0.0223606806248426,1.5,,-0.594588577747345,1.75290930271149,4.79500532150269,1.0,0.608582198619843,0.814325273036957,0.0,2.0,-0.537240862846375,3.68766331672668,1015.37396240234,0.0833333358168602,5.0,0.347196072340012,0.0,0.0,0.0,1133.75158691406,1.0,1499.4052734375,0.0,1.0,714.0,1531.06286621094,0.0680413842201233,3.41257619857788,3.0,1379.46630859375,0.155437618494034,4.89655876159668,0.0,0.0,13.6243352890015,0.0,4.87741279602051,263.0,0.0,0.0,0.0,8.54900932312012,0.0,0.0144337564706802,2.28161263465881,0.0,0.0,6.87244129180908
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.355689316987991,0.072648748755455,1.24769401550293,1.0,3.31057119369507,16.6564903259277,4.28682947158813,4.0,5.47991371154785,1.31916546821594,2.13542151451111,11.16823387146,4.02949333190918,1343.05004882812,1.35917091369629,9.1456241607666,0.0,26.4578647613525,0.665517926216125,7.71204233169556,0.0,26.7122039794922,0.866226971149445,0.344294875860214,5.96514940261841,34.2655754089355,4.72638130187988,38.7602233886719,0.454545468091965,2.80187892913818,0.475062340497971,19.3263893127441,1.79787456989288,0.0,0.0,0.0,37.5345993041992,10.0957336425781,0.833333313465118,0.0,0.578891754150391,0.0889378562569618,0.57235711812973,57.1199989318848,-0.294385731220245,1.07690334320068,5.5,1.0,-0.0486200042068958,10.1172294616699,0.0,10.0,0.0168191213160753,15.3845834732056,1334.69348144531,0.337673097848892,2.0,0.157876223325729,0.0,0.0,0.0,1515.681640625,8.0,1997.73583984375,0.0,0.0,1234.0,2086.00805664062,0.16666667163372,2.97524309158325,3.0,1840.04382324219,0.249296993017197,4.52046394348145,2.0,0.0,13.4061155319214,1.0,6.08625745773315,411.0,0.0,0.0,0.0,7.13197898864746,0.0,0.0555555559694767,1.01732325553894,1.0,0.825481832027435,4.82536888122559
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.82765132188797,0.0219913199543953,1.91710007190704,2.0,4.40957260131836,13.5960121154785,2.711505651474,3.0,1.5,1.33725345134735,1.98976969718933,8.56332206726074,2.74012207984924,919.080017089844,1.13548028469086,7.22399759292603,1.0,33.596019744873,0.719065248966217,5.762855052948,0.0,33.5159034729004,0.843222796916962,0.464937120676041,4.08243799209595,41.8570594787598,2.90325617790222,37.747444152832,0.444444447755814,2.05535864830017,1.08899080753326,16.0555553436279,1.38643383979797,0.0,1.0,0.111803397536278,34.4238166809082,7.55555534362793,0.800000011920929,0.5,0.703675091266632,0.0,1.85314404964447,,-0.591143727302551,1.5391491651535,4.89795923233032,3.0,0.528901278972626,0.766309440135956,0.0,1.0,-0.573728740215302,4.24583578109741,857.450866699219,0.0,3.0,0.481390625238419,1.0,0.0,0.0,950.493347167969,1.0,1238.54113769531,0.0,0.0,624.0,1234.77587890625,0.0680413842201233,2.90192127227783,4.0,1109.45446777344,0.144337564706802,4.04285860061646,0.0,0.0,12.5853700637817,0.0,4.09754276275635,246.0,0.0,0.0,0.0,8.03929996490479,0.0,0.0144337564706802,1.9523332118988,0.0,0.0,6.29980134963989
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.512992799282074,0.0,0.219351127743721,5.0,1.44579076766968,10.1044483184814,3.59689259529114,0.0,0.0,0.134424358606339,0.800631642341614,6.16390228271484,0.57235711812973,868.039978027344,0.400243699550629,4.92570400238037,0.0,15.2689142227173,0.178874224424362,2.77887463569641,0.0,13.8272018432617,0.698651790618896,0.109655700623989,1.74230861663818,15.5458631515503,1.17099392414093,12.8269233703613,0.5,0.555325210094452,0.357052594423294,13.0,0.449384272098541,1.0,0.0,0.0,11.5224494934082,8.59171581268311,1.0,0.0,0.393509566783905,0.0,0.0,45.060001373291,-0.335675239562988,0.696923434734344,9.91735553741455,0.0,0.228386446833611,3.38654565811157,0.0,0.0,-0.133871123194695,1.85053586959839,523.710693359375,0.0,4.0,0.0970382541418076,2.0,0.0,0.0,512.449829101562,0.0,528.439453125,0.0,1.0,326.0,451.86328125,0.0,0.696923434734344,1.0,403.141906738281,0.0,0.637136876583099,1.0,0.0,8.7854232788086,1.0,0.594861328601837,182.0,0.0,0.0,0.0,4.67400217056274,0.0,0.0,0.281341820955276,0.0,0.5,3.16958594322205
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.0,0.0326073467731476,0.582626938819885,4.0,1.95212042331696,12.6733617782593,0.0,3.0,1.65096366405487,0.633457720279694,1.23621702194214,8.1850700378418,0.0,689.070007324219,0.820564091205597,6.62176561355591,0.0,21.592321395874,0.435204148292542,4.98015975952148,0.0,19.9338550567627,0.902887105941772,0.221346363425255,3.63474225997925,24.9300384521484,3.00026297569275,26.5386943817139,0.444444447755814,2.12685418128967,0.242897748947144,15.0588235855103,1.35029375553131,2.0,0.0,0.0,23.7087574005127,8.16326522827148,0.800000011920929,0.0,0.452524721622467,0.0294329449534416,0.0,95.8600006103516,-0.139201119542122,0.833333313465118,5.01760005950928,0.0,-0.201133251190186,6.00548505783081,0.0,6.0,0.185668662190437,8.56995296478271,775.865539550781,0.25,4.0,-0.107257477939129,0.0,1.0,0.0,862.949523925781,3.0,1093.81860351562,0.0,0.0,556.0,1106.29382324219,0.0680413842201233,1.93999695777893,1.0,916.787536621094,0.135508760809898,2.45438528060913,0.0,0.0,9.12686347961426,0.0,3.31736469268799,233.0,1.0,0.0,0.890898704528809,5.05559730529785,0.0,0.0240562614053488,0.482632219791412,2.0,0.868474066257477,3.16002416610718
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0.27322855591774,1.64560723304749,0.0,2.80100440979004,6.97469139099121,0.0,2.0,1.88988161087036,1.70644152164459,2.28867197036743,4.86017322540283,0.0,234.029998779297,1.49891066551208,4.38119268417358,0.0,22.6154937744141,0.654291927814484,3.47673320770264,1.0,16.3417263031006,0.888860642910004,0.352175980806351,3.03493571281433,29.0266227722168,2.23297476768494,18.011510848999,0.400000005960464,1.11094164848328,0.723287105560303,6.69421482086182,0.679283082485199,0.0,0.0,0.0,11.1755409240723,2.55999994277954,0.666666686534882,0.0,0.0788777470588684,0.0510310381650925,0.0,79.9300003051758,-0.0670983344316483,0.622008442878723,1.24099719524384,0.0,0.0322421565651894,3.96540641784668,0.0,6.0,-0.00359984207898378,5.24148273468018,866.390319824219,0.0833333358168602,0.0,-0.000906560278963298,0.0,0.0,0.0,995.009033203125,4.0,1327.99682617188,0.096225045621395,0.0,108.0,900.668579101562,0.315641134977341,1.23289024829865,0.0,452.048797607422,0.398271471261978,2.06390786170959,0.0,0.0,6.95313692092896,0.0,2.40370297431946,87.0,1.0,0.0883883461356163,0.0,4.46010112762451,1.0,0.248425260186195,1.08230459690094,0.0,0.0,4.12341165542603
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.0,2.00970911979675,15.621696472168,2.0,8.65906715393066,14.2151784896851,0.0,0.0,3.30192732810974,24.7674980163574,6.34332323074341,8.68641090393066,0.0,387.100006103516,4.55907297134399,9.24059295654297,0.0,73.7276840209961,3.02201986312866,9.30235195159912,0.0,41.0438079833984,0.686444163322449,1.58294546604156,7.27009391784668,78.3642349243164,5.66476678848267,150.923797607422,0.428571432828903,4.1942982673645,2.58697009086609,13.9591836929321,2.62153148651123,0.0,0.0,0.324377715587616,116.366928100586,3.79985380172729,0.75,0.0,0.576154470443726,2.7034707069397,0.5,,-0.269755870103836,2.68506097793579,1.27999997138977,0.0,0.220078513026237,0.333333343267441,0.0,2.0,-0.249364987015724,3.61440801620483,2393.1748046875,2.39035105705261,2.0,-0.13114607334137,1.0,0.0,6.0,3104.47412109375,0.0,5348.9775390625,0.0833333358168602,0.0,552.0,5719.56689453125,0.599595069885254,8.81329822540283,2.0,3216.63842773438,2.0660080909729,15.4800176620483,2.0,0.0,13.964129447937,0.0,25.0794887542725,233.0,0.0,0.0729166641831398,0.0,8.01819896697998,0.0,0.559097230434418,9.08245372772217,1.0,1.0,8.38204193115234
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,0.25,0.09514681994915,2.12308406829834,2.0,4.45881652832031,20.3111896514893,1.63700199127197,5.0,6.65250492095947,2.16368913650513,2.91389632225037,13.2420206069946,3.20187377929688,1548.10998535156,1.62744808197021,12.8817749023438,0.0,40.2145195007324,0.92382663488388,9.37035274505615,0.0,42.0518951416016,0.676092743873596,0.474924474954605,8.04379558563232,54.3676795959473,5.36668014526367,56.9344596862793,0.5,3.72085690498352,1.03127980232239,22.6800003051758,2.05632495880127,1.0,0.0,0.0361295826733112,64.0801010131836,9.87128162384033,1.0,2.38110160827637,0.937405407428741,0.120112083852291,0.333333343267441,144.960006713867,-0.605405449867249,2.81438660621643,6.25,1.0,0.329416751861572,4.62235593795776,0.0,8.0,-0.195908635854721,12.0524072647095,1861.99328613281,0.428855359554291,4.0,-0.171052351593971,1.0,0.0,0.0,2162.95556640625,5.0,2965.01293945312,0.144337564706802,0.0,2166.0,2982.59912109375,0.234708055853844,4.5581202507019,2.0,2940.3896484375,0.405420333147049,7.99364805221558,2.0,0.0,15.5755205154419,1.0,10.3198261260986,642.0,1.0,0.0481125228106976,1.42381393909454,9.08284759521484,0.0,0.0662677958607674,1.5876008272171,3.0,1.40261256694794,6.9802942276001
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.651808023452759,0.192579939961433,4.07311487197876,5.0,6.5478982925415,17.7422771453857,3.82593703269958,0.0,4.08755731582642,4.07837963104248,5.16771030426025,11.4191637039185,3.81720590591431,2257.10009765625,2.78211879730225,10.2508754730225,1.0,40.7304763793945,1.99843728542328,7.88268327713013,0.0,41.3741683959961,0.786815822124481,1.25908553600311,7.01139497756958,54.9052658081055,4.58843755722046,53.6489486694336,0.461538463830948,3.51067733764648,1.51140880584717,20.3136005401611,2.48788237571716,0.0,1.0,0.111803397536278,55.4028015136719,9.08734703063965,0.857142865657806,0.333333343267441,0.847825825214386,0.110842280089855,1.47470700740814,,-0.593276083469391,2.07172155380249,5.25,1.0,0.409922629594803,1.69931519031525,0.0,0.0,-0.496214866638184,6.61022710800171,1402.91235351562,0.27578341960907,10.0,0.368841022253036,2.0,0.0,0.0,1628.02722167969,0.0,2281.82055664062,0.096225045621395,1.0,1417.0,2251.8583984375,0.259679704904556,3.9933443069458,4.0,2099.09521484375,0.4231236577034,6.89803838729858,1.0,0.0,16.3997764587402,0.0,8.11601543426514,479.0,2.0,0.0527046285569668,0.0,11.0057945251465,0.0,0.115565717220306,2.61995220184326,1.0,0.689297556877136,8.6869421005249
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.37001347541809,0.0,1.03849744796753,0.0,2.37295699119568,9.61288452148438,1.43721640110016,0.0,0.0,0.300362586975098,0.442390441894531,5.51516723632812,0.961124539375305,493.049987792969,0.196669667959213,4.92341566085815,0.0,20.3966674804688,0.120067939162254,3.20450711250305,0.0,16.0557765960693,0.882331848144531,0.0668714940547943,1.30997800827026,21.5552196502686,0.719861328601837,16.3555641174316,0.5,0.615999102592468,1.64897918701172,12.0,0.31856843829155,1.0,0.0,0.353553384542465,12.0512313842773,5.61224508285522,1.0,0.333333343267441,0.290997445583344,0.0,0.0,79.4800033569336,-0.213393092155457,1.49578189849854,6.25,1.0,0.0626395270228386,0.0,0.0,0.0,0.0446662381291389,0.333333343267441,637.70361328125,0.0,2.0,-0.0251282285898924,0.0,0.0,0.0,651.527893066406,0.0,762.169738769531,0.0,0.0,233.0,582.986389160156,0.0,1.94990611076355,1.0,389.864227294922,0.0,1.55556845664978,1.0,0.0,8.55198383331299,2.0,0.837906002998352,135.0,0.0,0.0,0.0,4.66511678695679,1.0,0.0,1.82388865947723,0.0,0.5,4.09999752044678
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,1.5,0.249434188008308,2.89687371253967,1.0,3.87813925743103,12.7925291061401,0.781589925289154,0.0,2.38110160827637,2.95561647415161,2.48185706138611,7.80354881286621,4.05589056015015,953.070007324219,1.46216881275177,8.26281833648682,0.0,26.1166439056396,0.949123322963715,6.1475887298584,0.0,23.6932239532471,0.971484005451202,0.514373302459717,4.90226936340332,39.5535697937012,3.14830327033997,37.7505989074707,0.5,2.09258341789246,1.85454320907593,13.4320983886719,1.39471399784088,1.0,0.0,0.25,34.6328277587891,4.59183692932129,1.0,1.0,0.409628808498383,0.507212281227112,0.0,,-0.317817628383636,2.45199537277222,2.55999994277954,1.0,0.284503877162933,0.0,0.0,0.0,-0.255518347024918,1.70914804935455,1264.86157226562,0.767368495464325,5.0,0.0617328770458698,0.0,0.0,0.0,1500.99938964844,0.0,2182.4951171875,0.196418553590775,2.0,499.0,1793.2412109375,0.408030122518539,4.23862504959106,0.0,1524.88513183594,0.725299835205078,6.03250598907471,3.0,0.0,11.1535177230835,1.0,7.43967914581299,222.0,1.0,0.102062076330185,0.25,6.18499040603638,0.0,0.15416607260704,2.73846316337585,1.0,0.0,6.10947704315186
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,3.03999996185303,0.0,1.73205077648163,0.0,49.5814971923828,0.0,0.0,0.0,26.5859260559082,,0.0,0.0,5.32340717315674,0.0,0.0,0.5,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.193335801362991,0.0,0.0,57.2000007629395,-0.145001843571663,0.577350258827209,,0.0,0.0483339503407478,0.0,0.0,0.0,0.0,0.0,88.1253967285156,0.0,0.0,0.0,0.0,0.0,0.0,69.4881134033203,0.0,62.2679405212402,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.78045749664307,0.0,0.0,9.0,0.0,0.0,1.5,1.60356748104095,0.0,0.0,0.0,2.0,0.0,0.327326834201813
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,2.01734018325806,0.0394672341644764,2.01285099983215,1.0,3.35925102233887,16.3698787689209,3.86907005310059,4.0,4.64039134979248,2.40606212615967,1.82914900779724,9.57360458374023,6.42411088943481,1344.06994628906,1.37451136112213,9.7630729675293,0.0,25.1778411865234,0.86203408241272,6.52206563949585,0.0,23.878604888916,0.797964692115784,0.395332753658295,4.64146614074707,35.206787109375,4.10508346557617,37.5400085449219,0.444444447755814,3.448486328125,1.80359256267548,19.0476188659668,1.5655118227005,0.0,0.0,0.25,40.3938865661621,7.51300716400146,0.800000011920929,0.0,0.174059242010117,0.303791433572769,0.0,80.3099975585938,-0.00600162800401449,2.87395310401917,5.0,0.0,-0.068744421005249,0.814325273036957,0.0,5.0,-0.0349917598068714,6.73137187957764,1244.02990722656,0.816289365291595,5.0,0.0696978643536568,2.0,2.0,0.0,1439.55334472656,2.0,2030.50219726562,0.0,0.0,860.0,2112.72265625,0.0555555559694767,4.61527395248413,0.0,1962.6748046875,0.131211519241333,5.68533277511597,0.0,0.0,12.9665775299072,0.0,8.55862236022949,279.0,1.0,0.0,1.44224953651428,6.81359148025513,0.0,0.020833333954215,2.04905915260315,4.0,0.0,6.10735082626343
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.436790227890015,0.159559890627861,4.73431158065796,1.0,8.24663734436035,12.1817979812622,0.696238338947296,0.0,0.5,2.88943338394165,4.28214693069458,7.54215383529663,1.22054314613342,601.099975585938,2.86309313774109,6.53948402404785,1.0,43.8515243530273,2.40738558769226,5.5490779876709,0.0,40.168758392334,0.76536762714386,1.74768614768982,3.34803152084351,56.9230194091797,2.1934506893158,42.0769119262695,0.444444447755814,1.46130645275116,2.52608823776245,14.0625,0.777895987033844,0.0,1.0,0.335410207509995,33.4333229064941,6.07438039779663,0.800000011920929,0.0,0.716129004955292,0.0395284704864025,0.650697648525238,,-0.558658480644226,1.53326976299286,3.76923084259033,0.0,0.404795527458191,0.0,0.0,0.0,-0.377963572740555,0.81649661064148,1121.36865234375,0.117851130664349,0.0,0.273106426000595,0.0,0.0,0.0,1267.97473144531,0.0,1659.59936523438,0.096225045621395,1.0,471.0,1393.51989746094,0.232307806611061,3.23994326591492,3.0,1041.43579101562,0.300349175930023,3.72170567512512,1.0,0.0,12.3805389404297,0.0,2.95650362968445,220.0,1.0,0.079056940972805,0.0,9.28397274017334,2.0,0.120451420545578,4.84628915786743,1.0,0.57235711812973,10.0856027603149
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.16666667163372,0.0335307456552982,0.453245371580124,0.0,1.44064462184906,8.26758480072021,1.66881787776947,3.0,1.65096366405487,0.409003227949142,0.8184415102005,5.27438688278198,1.91031968593597,374.029998779297,0.483134061098099,4.23293828964233,0.0,12.9089260101318,0.205387279391289,3.57280492782593,0.0,12.494553565979,0.781935453414917,0.0588427148759365,2.45243382453918,15.660737991333,1.80933880805969,16.214204788208,0.5,0.996030151844025,0.210300281643867,9.09090900421143,0.336787670850754,0.0,0.0,0.0,10.7710237503052,4.13265323638916,1.0,0.0,0.322332561016083,0.0196418557316065,0.25,44.4799995422363,-0.169906988739967,0.606493055820465,2.21453285217285,0.0,-0.0237864553928375,1.65096366405487,0.0,6.0,-0.00238554505631328,5.85380077362061,510.352600097656,0.117851130664349,0.0,0.0848810449242592,0.0,0.0,0.0,557.997375488281,3.0,707.550170898438,0.0,0.0,154.0,633.414123535156,0.0680413842201233,1.51372230052948,2.0,351.588073730469,0.164266422390938,1.93947446346283,0.0,1.0,6.6258978843689,0.0,2.29637384414673,101.0,0.0,0.0,0.0,3.25145387649536,0.0,0.0240562614053488,0.428021252155304,0.0,0.0,2.10788059234619
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,0.0,0.0258198883384466,2.0,0.421498209238052,4.99156379699707,0.0,0.0,0.0,0.0,0.0577350258827209,2.80806040763855,0.0,139.029998779297,0.0,1.92166829109192,0.0,8.32340717315674,0.0,1.39384686946869,0.0,5.99627590179443,0.770256698131561,0.0,0.288675129413605,6.32836771011353,0.0,6.21312189102173,0.5,0.0,0.129099443554878,6.0,0.0,3.0,0.0,0.0,1.77446901798248,3.20000004768372,1.0,0.0,0.285273432731628,0.0,0.0,60.689998626709,-0.0475455746054649,0.288675129413605,3.0,0.0,-0.142636716365814,0.5,0.0,0.0,0.0,2.0,140.110855102539,0.0,2.0,0.0475455746054649,1.0,0.0,0.0,130.602203369141,0.0,119.19588470459,0.0,0.0,31.0,72.5615386962891,0.0,0.577350258827209,0.0,14.5547018051147,0.0,0.288675129413605,0.0,0.0,3.33320450782776,0.0,0.0,29.0,0.0,0.0,0.908560276031494,1.707151055336,0.0,0.0,0.115470051765442,0.0,0.0,1.01897192001343
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,0.0614234358072281,0.747986555099487,0.0,2.166836977005,9.09601211547852,0.0,3.0,1.65096366405487,0.831622838973999,1.48893344402313,6.36017322540283,0.0,373.010009765625,0.984832167625427,5.42994737625122,0.0,20.7127532958984,0.444089740514755,4.29345321655273,0.0,15.9517374038696,0.727210640907288,0.233293190598488,3.51475310325623,21.9034748077393,2.78210639953613,19.9034748077393,0.428571432828903,1.44117164611816,0.355648905038834,9.55102062225342,0.93403172492981,0.0,0.0,0.0,15.9034748077393,4.48148155212402,0.75,0.0,0.0253396593034267,0.0277777779847383,0.0,0.0,-0.00823045987635851,0.622008442878723,2.47933888435364,0.0,-0.00412112940102816,12.5845041275024,0.0,10.0,-0.000300812884233892,11.6507186889648,839.405395507812,0.0833333358168602,0.0,-1.72765703609912e-05,0.0,0.0,1.0,944.616516113281,9.0,1209.32849121094,0.0,0.0,246.0,1067.81201171875,0.185395404696465,1.29197371006012,0.0,752.191955566406,0.190371423959732,1.99603021144867,0.0,0.0,7.83004570007324,0.0,2.63352584838867,153.0,0.0,0.0,0.0,4.54899740219116,0.0,0.0598527938127518,0.582054376602173,0.0,0.0,3.31280851364136
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.25,0.197474494576454,1.45725953578949,2.0,2.96736240386963,6.85337114334106,1.68179285526276,0.0,0.0,2.01772618293762,1.64274454116821,4.19837713241577,0.70710676908493,289.040008544922,1.30242133140564,3.87279200553894,1.0,21.9754829406738,0.48155152797699,2.86036610603333,0.0,15.0064668655396,0.490951001644135,0.0750000029802322,1.81676292419434,24.8281326293945,1.33160018920898,20.6834526062012,0.400000005960464,0.504473328590393,0.717130899429321,7.11111116409302,0.0680413842201233,0.0,0.0,0.0,6.11346435546875,2.72222232818604,0.666666686534882,0.0,0.190474957227707,0.237170830368996,0.0,,-0.196756392717361,0.760079681873322,1.70414197444916,0.0,0.204911604523659,0.5,0.0,0.0,-0.139732643961906,1.0,763.342895507812,0.16666667163372,0.0,0.0392120629549026,0.0,0.0,0.0,827.174255371094,0.0,1028.15576171875,0.0,2.0,84.0,775.884399414062,0.0680413842201233,1.47827804088593,0.0,266.856079101562,0.20412415266037,1.55802857875824,1.0,0.0,7.25813055038452,0.0,2.07593297958374,67.0,0.0,0.0,0.0,4.15748739242554,1.0,0.0612372420728207,1.64162218570709,0.0,0.0,3.81346583366394
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,0.5,0.0678500458598137,2.15611481666565,0.0,4.87599515914917,23.7943172454834,3.71375250816345,5.0,10.4581613540649,2.15424823760986,3.37387704849243,15.8674125671387,4.67043685913086,2308.07006835938,2.0341055393219,14.1454849243164,0.0,39.4619522094727,1.02680778503418,10.747706413269,0.0,38.6543998718262,0.870295226573944,0.661011695861816,9.33768463134766,54.977783203125,6.92393779754639,55.2004165649414,0.5,4.2248272895813,0.953950762748718,27.5853061676025,3.40835618972778,0.0,0.0,0.0,59.1391677856445,13.9212312698364,1.0,0.0,0.85607236623764,0.144641861319542,0.400594353675842,68.5500030517578,-0.534995079040527,2.20076751708984,8.56123638153076,1.0,0.110706396400928,17.0665702819824,2.0,16.0,0.0960428789258003,27.529483795166,1943.15148925781,0.328567415475845,2.0,-0.163972795009613,1.0,0.0,0.0,2234.08203125,13.0,2992.16235351562,0.0,0.0,3560.0,3115.00561523438,0.268728733062744,4.16750335693359,3.0,2985.16015625,0.286244958639145,7.20991086959839,1.0,0.0,18.1510906219482,0.0,8.89297485351562,941.0,0.0,0.0,0.0,10.348219871521,0.0,0.087630569934845,1.62817847728729,1.0,0.650697648525238,7.60285806655884
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,0.0,0.143401682376862,1.55750012397766,5.0,4.52580499649048,16.0707035064697,0.0,3.0,2.63399767875671,1.7655074596405,3.17376780509949,11.2203464508057,0.0,1610.0400390625,1.91517984867096,9.78701305389404,0.0,32.2071990966797,1.04157376289368,7.90702104568481,0.0,28.1147556304932,0.682839632034302,0.609499275684357,6.34805154800415,39.2013206481934,4.84985828399658,36.3954162597656,0.5,2.9264874458313,0.646476864814758,17.8111991882324,1.97881758213043,1.0,0.0,0.0,33.9416809082031,8.90909099578857,1.0,0.0,0.228339523077011,0.063900962471962,0.0,35.8300018310547,-0.20555467903614,1.23537516593933,5.23497915267944,0.0,0.16498389840126,19.9065036773682,0.0,11.0,-0.0706994757056236,18.7114505767822,1568.93249511719,0.164266422390938,1.0,-0.00650440948083997,5.0,0.0,1.0,1792.39013671875,9.0,2364.8056640625,0.144337564706802,1.0,1237.0,2204.17333984375,0.268728733062744,2.61323666572571,0.0,2097.15576171875,0.321465760469437,3.92775464057922,1.0,0.0,13.7845706939697,1.0,5.35637760162354,446.0,0.0,0.144337564706802,0.0,8.4379014968872,0.0,0.124402515590191,1.20494639873505,0.0,0.0,6.37643671035767
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.595275402069092,0.586182355880737,3.23703503608704,1.0,5.83561897277832,21.3969764709473,4.61173677444458,4.0,8.04298305511475,3.61398553848267,3.5653920173645,13.5307292938232,5.86913633346558,1997.06005859375,2.39987826347351,13.6230974197388,0.0,42.767822265625,1.27447426319122,10.4508361816406,0.0,35.6933670043945,0.731927752494812,0.664167106151581,7.5930643081665,55.925708770752,5.90348052978516,61.0287780761719,0.466666668653488,3.8605170249939,1.81872248649597,23.6586894989014,2.57428812980652,0.0,0.0,0.180165395140648,48.9697494506836,9.24038028717041,0.875,0.0,0.583863437175751,0.374760419130325,0.0,26.2999992370605,-0.341768890619278,3.59247779846191,5.43751811981201,1.0,0.0362757034599781,11.7522029876709,3.0,10.0,0.0457729212939739,18.6765785217285,1846.8603515625,1.13732385635376,5.0,0.0524527989327908,0.0,0.0,1.0,2190.77783203125,8.0,2904.3125,0.496193736791611,0.0,2490.0,2876.21630859375,1.07641398906708,6.52909851074219,1.0,2563.14892578125,1.38176369667053,7.91972541809082,2.0,0.0,17.1422424316406,0.0,10.0690298080444,719.0,0.0,0.407229274511337,0.0,9.66043758392334,0.0,0.550671100616455,3.09238886833191,1.0,0.5,8.30781841278076
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.0,0.0965886190533638,1.37711954116821,0.0,2.50419282913208,10.9996356964111,0.0,3.0,7.03056669235229,1.59996509552002,1.75336956977844,7.09222412109375,0.0,231.050003051758,1.15106785297394,6.71815967559814,0.0,32.3344345092773,0.612984657287598,5.21746969223022,0.0,20.9000301361084,0.875244200229645,0.373950779438019,4.60364437103271,32.7441596984863,3.54362607002258,36.2423324584961,0.428571432828903,2.18626070022583,0.600024223327637,11.484375,1.60719788074493,1.0,0.0,0.0,37.762939453125,4.47258996963501,0.75,0.0,0.339297860860825,0.0849360674619675,0.0,50.189998626709,-0.13661926984787,1.27157127857208,2.24000000953674,2.0,-0.00148902332875878,2.40685200691223,0.0,6.0,-0.165257200598717,10.3580589294434,996.351318359375,0.303080826997757,0.0,0.219339579343796,0.0,0.0,2.0,1171.00769042969,4.0,1645.43774414062,0.0,0.0,334.0,1624.51525878906,0.12359693646431,2.62310361862183,0.0,1187.94128417969,0.321635603904724,4.58098888397217,1.0,0.0,8.87986373901367,0.0,6.3558669090271,169.0,0.0,0.0,0.5,4.82013893127441,0.0,0.0394672341644764,1.02386450767517,1.0,0.0,3.79642915725708
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.25,0.0793735086917877,2.73961186408997,0.0,5.08245897293091,12.3449354171753,0.730296730995178,4.0,3.30192732810974,3.03362774848938,2.40399289131165,7.4148325920105,1.48600459098816,336.079986572266,1.7229015827179,6.88522672653198,1.0,53.2398338317871,0.954301357269287,5.65634155273438,0.0,36.0421905517578,0.766210317611694,0.489313811063766,3.40952301025391,50.1037330627441,2.6831591129303,57.1789360046387,0.5,1.53990840911865,1.4627867937088,14.0625,0.797337174415588,0.0,1.0,0.111803397536278,49.269718170166,5.55765581130981,1.0,0.0,0.504551112651825,0.145718693733215,1.5,69.5899963378906,-0.385308176279068,1.80055010318756,3.49519896507263,0.0,0.310848027467728,0.333333343267441,0.0,6.0,-0.241101905703545,5.65685415267944,1016.98089599609,0.284517794847488,0.0,-0.0259905904531479,0.0,0.0,3.0,1153.85168457031,2.0,1558.91845703125,0.0,0.0,434.0,1490.85278320312,0.0555555559694767,3.75468635559082,3.0,1102.97241210938,0.205950379371643,4.28588771820068,0.0,0.0,12.3475112915039,0.0,5.41668701171875,194.0,0.0,0.0,0.0,7.66249656677246,0.0,0.020833333954215,2.77381730079651,0.0,0.0,6.97092723846436
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,0.595275402069092,0.0402003787457943,3.92145895957947,0.0,4.49834871292114,14.8449354171753,2.86494064331055,2.0,0.333333343267441,5.52895736694336,3.18651390075684,8.53752899169922,1.56827390193939,682.090026855469,2.41595697402954,9.36729717254639,0.0,50.4519729614258,1.37274444103241,5.90552663803101,0.0,37.1067924499512,0.792407631874084,0.431366205215454,3.81332755088806,77.688591003418,3.52311825752258,52.1278686523438,0.5,1.87506985664368,2.69251680374146,17.0526313781738,0.97091519832611,0.0,0.0,0.326488703489304,61.1453018188477,6.18549346923828,1.0,0.0,0.416964501142502,0.411673933267593,0.0,74.3000030517578,-0.359250247478485,3.33321189880371,4.79500532150269,0.0,0.250029951334,3.30192732810974,1.0,5.0,0.0220525972545147,5.65685415267944,1790.22680664062,0.934867918491364,1.0,-0.319171071052551,0.0,0.0,2.0,2063.91381835938,4.0,2894.41381835938,0.0,2.0,664.0,2880.67236328125,0.0833333358168602,4.77382040023804,0.0,2615.27783203125,0.131445854902267,5.46258783340454,0.0,0.0,13.2579307556152,0.0,8.59252643585205,239.0,0.0,0.0,0.5,7.40593099594116,1.0,0.0277777779847383,2.97250461578369,2.0,0.0,7.9176812171936
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0320750139653683,0.5,0.0,1.88091146945953,8.22576808929443,0.0,2.0,1.0,0.513200223445892,1.26120591163635,5.96632671356201,0.0,397.0,0.829344630241394,4.7961802482605,0.0,12.0,0.320750147104263,3.96632647514343,0.0,13.0,0.726038634777069,0.185185179114342,3.21114253997803,16.0,2.55807828903198,14.0,0.428571432828903,1.17851126194,0.16666667163372,8.59171581268311,0.833333313465118,0.0,0.0,0.0,10.0,4.296875,0.75,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.333333343267441,2.25,0.0,0.0,15.6903028488159,0.0,10.0,0.0,9.4902057647705,707.348266601562,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,789.162780761719,10.0,987.413391113281,0.0,0.0,198.0,853.910400390625,0.20412415266037,0.942809045314789,0.0,564.817626953125,0.117851130664349,1.5,0.0,0.0,6.77350282669067,0.0,1.88561809062958,140.0,0.0,0.0,0.0,4.07136726379395,0.0,0.0641500279307365,0.38490018248558,0.0,0.0,2.73205089569092
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.0,0.144516557455063,3.14166283607483,0.0,4.74743032455444,14.2067422866821,0.0,6.0,4.86291837692261,4.27630472183228,3.12286019325256,8.81940460205078,0.0,334.070007324219,2.29146075248718,8.78791236877441,0.0,57.5277061462402,1.36948323249817,7.05129194259644,0.0,36.2593193054199,0.538249254226685,0.630745947360992,5.19205951690674,54.3958778381348,4.00021934509277,71.5430374145508,0.5,2.62926650047302,1.2711638212204,15.3900003433228,1.21674132347107,0.0,0.0,0.0361295826733112,63.2122230529785,5.78000020980835,1.0,0.0,0.269040733575821,0.344117164611816,0.0,42.5200004577637,-0.0588252022862434,2.16865420341492,3.19113564491272,0.0,-0.0105730900540948,4.67853116989136,0.0,12.0,-0.0523757971823215,12.8784227371216,1811.25793457031,0.814938127994537,0.0,-0.0357447862625122,0.0,0.0,4.0,2128.53686523438,6.0,3058.81372070312,0.0,0.0,672.0,3100.12768554688,0.138888895511627,4.73345041275024,0.0,2486.38891601562,0.319444447755814,6.60638332366943,0.0,0.0,12.6832818984985,0.0,9.3353271484375,294.0,0.0,0.0,0.5,7.31895685195923,0.0,0.0486111119389534,2.61526226997375,2.0,0.0,6.39008474349976
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,0.0662912577390671,1.0,0.566941738128662,4.40577745437622,0.0,0.0,0.0,0.0,0.309359222650528,2.8938467502594,0.0,114.040000915527,0.0441941730678082,2.38962864875793,0.0,7.43995237350464,0.0,1.64384686946869,0.0,7.19091415405273,0.610322535037994,0.0,1.12993609905243,8.77232265472412,0.288675129413605,2.52617335319519,0.333333343267441,0.0,0.0625,4.16666650772095,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.5,1.88988161087036,0.143685355782509,0.0,0.0,59.939998626709,-0.117957346141338,0.288675129413605,0.979591846466064,0.0,0.0580769814550877,0.0,0.0,0.0,-0.0119623141363263,0.5,212.850067138672,0.0,0.0,0.0,0.0,0.0,0.0,221.123748779297,0.0,248.555191040039,0.144337564706802,0.0,26.0,56.8419914245605,0.144337564706802,0.40824830532074,0.0,0.0,0.0,0.433012694120407,1.0,0.0,3.20710682868958,0.0,0.0,29.0,3.0,0.0441941730678082,0.0,1.70710682868958,0.0,0.0220970865339041,0.0754441767930984,0.0,0.0,1.03033006191254
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,1.1555141210556,0.081551268696785,2.27691268920898,1.0,4.0768575668335,17.6898708343506,5.97701930999756,4.0,7.93769073486328,2.77243638038635,2.85160541534424,11.4515962600708,8.3903112411499,1752.0400390625,1.75979053974152,10.0018424987793,0.0,26.6833953857422,0.862528026103973,8.31307792663574,0.0,26.8269233703613,0.780230820178986,0.442169219255447,6.57124948501587,37.1551361083984,4.93246650695801,41.9304084777832,0.5,2.80748152732849,0.768739402294159,20.3136005401611,1.69267928600311,0.0,0.0,0.0,42.9856605529785,9.62975788116455,1.0,0.0,0.47928249835968,0.153112486004829,0.0,46.6100006103516,-0.287081509828568,1.56160545349121,5.25,2.0,0.0442177765071392,9.75809478759766,0.0,9.0,0.105088397860527,15.8459873199463,1609.12536621094,0.472972095012665,3.0,-0.207697778940201,2.0,0.0,0.0,1857.9052734375,8.0,2543.49389648438,0.0,1.0,1272.0,2769.869140625,0.170103460550308,3.85157823562622,1.0,2663.30249023438,0.24753525853157,6.32007503509521,2.0,0.0,14.5752172470093,0.0,9.33304405212402,393.0,0.0,0.0,0.200000002980232,7.95386600494385,0.0,0.0561312772333622,1.55912888050079,2.0,0.63245552778244,5.86566495895386
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,2.58640933036804,0.0980376005172729,3.02158188819885,1.0,3.91461849212646,15.6209554672241,4.09751462936401,1.0,2.38110160827637,3.72413420677185,3.3371479511261,9.79351234436035,5.34176588058472,1605.05004882812,2.27676701545715,9.84464263916016,0.0,28.9821853637695,1.34954237937927,6.59728097915649,0.0,27.0011444091797,0.810596764087677,0.770153105258942,5.98008966445923,41.3305969238281,4.33900594711304,41.669361114502,0.5,3.03930711746216,1.81046080589294,17.3553714752197,1.81222486495972,0.0,0.0,0.223606795072556,52.1485710144043,7.05078125,1.0,0.0,0.344526380300522,0.152476251125336,0.0,,-0.317677438259125,2.66697072982788,4.48753452301025,0.0,0.348924964666367,6.94562911987305,0.0,6.0,-0.321390956640244,6.86852598190308,1690.65942382812,0.377425491809845,5.0,0.138178169727325,1.0,0.0,0.0,1966.28369140625,5.0,2764.02197265625,0.0,2.0,896.0,2840.16064453125,0.157617628574371,3.36804533004761,0.0,2676.76123046875,0.217914864420891,6.18960809707642,2.0,0.0,14.1458425521851,1.0,8.21323013305664,328.0,0.0,0.0,0.0,8.16397380828857,1.0,0.0753762871026993,1.69068372249603,1.0,0.0,7.26056241989136
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,1.59392082691193,0.0,1.47910904884338,2.0,3.01976370811462,14.3449354171753,2.53247833251953,0.0,2.38110160827637,1.45696127414703,1.50707244873047,8.3458833694458,4.07289791107178,990.080017089844,0.703836143016815,6.99398469924927,0.0,35.5955009460449,0.260260671377182,6.04111909866333,0.0,30.5196666717529,0.724463045597076,0.0721140950918198,3.48164176940918,38.3351058959961,1.70899748802185,44.899040222168,0.444444447755814,0.845798909664154,0.583911240100861,18.0,0.34145912528038,0.0,1.0,0.0186432246118784,40.577320098877,8.22684288024902,0.800000011920929,0.0,0.790020704269409,0.106562986969948,1.5,74.879997253418,-0.699491560459137,1.71404576301575,5.26748991012573,1.0,0.554194211959839,0.5,0.0,2.0,-0.275440156459808,2.0800838470459,817.845947265625,0.343418926000595,5.0,0.0548286810517311,0.0,0.0,1.0,885.219299316406,0.0,1123.98132324219,0.0,1.0,636.0,1202.4013671875,0.0,4.03797245025635,3.0,1037.49133300781,0.0,5.15534400939941,3.0,0.0,12.2077178955078,0.0,5.29368352890015,236.0,0.0,0.0,0.16666667163372,6.15796089172363,0.0,0.0,1.36288523674011,2.0,1.85314404964447,4.08172750473022
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.0455728359520435,0.643627762794495,0.0,1.60023438930511,10.0080718994141,1.14471423625946,3.0,1.65096366405487,0.635187149047852,0.908044517040253,6.01974439620972,1.5,205.059997558594,0.545857548713684,5.70230436325073,,16.8178520202637,0.23871710896492,4.09772968292236,,15.5462341308594,0.547506332397461,0.0595029816031456,2.92551803588867,21.5420475006104,2.08057975769043,21.4876613616943,0.5,1.45856332778931,0.357958495616913,11.0769233703613,0.481853455305099,,,0.0,18.0132789611816,4.48148155212402,1.0,0.0,0.115718580782413,0.0604486875236034,0.0,68.2799987792969,0.00488941185176373,1.20511829853058,2.72108840942383,0.0,-0.00726375402882695,1.65096366405487,,5.0,-0.00685753207653761,5.85380077362061,520.869018554688,0.398974478244781,1.0,-0.0708917006850243,0.0,,,590.211669921875,3.0,780.119567871094,0.0,,240.0,712.9287109375,0.0680413842201233,2.49942326545715,,442.694610595703,0.146608799695969,3.04623436927795,0.0,0.0,6.75947093963623,,3.673011302948,123.0,,0.0,1.44224953651428,3.41554427146912,,0.0240562614053488,0.642356038093567,,0.0,2.48500919342041
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.333333343267441,0.161493748426437,2.03949403762817,0.0,3.0411159992218,13.4996356964111,1.89521038532257,3.0,3.78929138183594,2.04670238494873,2.11012005805969,8.37002754211426,2.28830480575562,478.059997558594,1.15123641490936,8.23254680633545,0.0,36.1089019775391,0.687051653862,6.6889796257019,0.0,24.7303981781006,0.905476570129395,0.300581455230713,5.67758846282959,41.0687408447266,3.71452355384827,42.2349891662598,0.5,2.57059955596924,1.01448941230774,14.4099721908569,1.28520858287811,0.0,0.0,0.0589255653321743,46.5964393615723,5.17479181289673,1.0,0.0,0.511789619922638,0.0951062366366386,0.0,,-0.339242994785309,2.06008291244507,2.65927982330322,2.0,0.205278247594833,1.79389321804047,0.0,7.0,-0.179456248879433,8.26637077331543,1218.90148925781,0.508714139461517,1.0,0.167134791612625,0.0,0.0,2.0,1439.32897949219,3.0,2083.60327148438,0.0680413842201233,1.0,559.0,1987.9072265625,0.359561771154404,4.36548757553101,1.0,1607.66259765625,0.773125171661377,7.37328433990479,2.0,0.0,10.9562530517578,0.0,9.29910278320312,232.0,0.0,0.0228217728435993,0.25,5.80018472671509,0.0,0.0900989770889282,1.50785207748413,2.0,0.81649661064148,4.82022571563721
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.142857149243355,0.0277777779847383,0.661310255527496,0.0,1.73768270015717,10.5520420074463,1.61641240119934,2.0,3.96540641784668,0.67640632390976,1.05902874469757,6.70190715789795,2.41710042953491,394.040008544922,0.636608183383942,5.38323068618774,0.0,17.0978755950928,0.255171269178391,4.62456274032593,0.0,15.9925518035889,0.55915629863739,0.105044350028038,3.2067391872406,20.8773059844971,2.44273996353149,23.3209190368652,0.428571432828903,1.28027105331421,0.227670907974243,12.0714282989502,0.625942349433899,0.0,0.0,0.0,21.9851036071777,5.77777767181396,0.75,0.0,0.562051951885223,0.0448895953595638,0.200000002980232,52.5999984741211,-0.391043871641159,0.743570029735565,2.99432897567749,2.0,0.231138527393341,3.96540641784668,0.0,4.0,-0.0625985562801361,6.87156677246094,651.363159179688,0.248005643486977,0.0,-0.306934177875519,0.0,0.0,0.0,729.574279785156,4.0,945.051940917969,0.0,0.0,295.0,945.112548828125,0.0833333358168602,2.08355402946472,2.0,727.098876953125,0.096225045621395,3.09615325927734,2.0,0.0,7.9423942565918,0.0,4.18144035339355,148.0,0.0,0.0,0.200000002980232,3.96034336090088,0.0,0.0277777779847383,0.529799103736877,2.0,1.26491105556488,2.52874708175659
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,1.62865054607391,0.746890723705292,3.20906567573547,5.0,5.32120132446289,17.6459007263184,3.21778392791748,0.0,8.0873851776123,3.76379776000977,3.65830731391907,11.2469244003296,6.70091533660889,2049.05004882812,2.60080742835999,11.1320810317993,0.0,27.4578647613525,1.26147377490997,8.84245777130127,0.0,28.1590156555176,0.715419352054596,0.640010058879852,7.35265398025513,41.0956039428711,5.57721090316772,42.4799346923828,0.5,3.40310382843018,1.77415037155151,18.7810649871826,2.07975745201111,0.0,0.0,0.16666667163372,41.3605308532715,6.95749998092651,1.0,0.0,0.584840416908264,0.28924697637558,0.0,,-0.402944058179855,2.5618588924408,3.48559665679932,3.0,0.391086637973785,4.20253658294678,0.0,1.0,-0.524561107158661,12.2891416549683,1557.65991210938,0.651942789554596,4.0,0.385595083236694,4.0,0.0,0.0,1870.37451171875,0.0,2529.75952148438,0.560343742370605,1.0,1415.0,2348.41088867188,1.28804743289948,5.07075834274292,1.0,1987.71032714844,1.81203305721283,8.04023265838623,6.0,0.0,14.8477916717529,0.0,10.8286571502686,489.0,0.0,0.435180127620697,0.57235711812973,8.64708709716797,0.0,0.656768620014191,2.71335363388062,3.0,0.94494080543518,7.86386108398438
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0769230797886848,0.0277777779847383,0.659422278404236,6.0,2.82898664474487,14.7946825027466,3.55308365821838,2.0,3.96540641784668,0.714704036712646,1.61302578449249,9.70190715789795,1.24957597255707,1384.0400390625,0.969862282276154,7.55829763412476,,23.0978755950928,0.51934140920639,5.86270046234131,,21.9925518035889,0.671923458576202,0.285608470439911,4.46201848983765,27.5414905548096,3.31807971000671,29.9851036071777,0.461538463830948,2.07509207725525,0.227670907974243,18.0499992370605,1.24196720123291,,,0.0,31.3134708404541,10.6875,0.857142865657806,0.0,0.545336365699768,0.0448895953595638,0.200000002980232,52.5999984741211,-0.363818198442459,0.743570029735565,6.54934597015381,2.0,0.193818584084511,10.3424243927002,,4.0,-0.032525472342968,11.9466505050659,1005.46380615234,0.248005643486977,4.0,-0.324566423892975,4.0,0.0,,1093.39733886719,4.0,1343.42150878906,0.0,0.0,912.0,1391.48449707031,0.0833333358168602,1.94548285007477,,1276.85510253906,0.096225045621395,3.09814167022705,2.0,0.0,12.1850347518921,0.0,4.37448453903198,370.0,0.0,0.0,0.200000002980232,7.13541078567505,,0.0277777779847383,0.505391359329224,,1.26491105556488,4.52452898025513
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.5,0.0185185186564922,0.51089733839035,0.0,1.46623921394348,6.69023466110229,2.68246150016785,1.0,1.0,0.42459636926651,0.837939083576202,4.30453062057495,2.82842707633972,369.0,0.478822350502014,3.6421070098877,,9.0,0.165337100625038,2.59263896942139,,9.0,0.846303284168243,0.0740740746259689,1.80083346366882,11.0,1.25044357776642,9.0,0.400000005960464,0.451184451580048,0.38490018248558,7.11111116409302,0.235702261328697,,,0.0,5.0,3.23966932296753,0.666666686534882,0.0,0.00105927919503301,0.096225045621395,0.0,0.0,-0.000127162595163099,0.5,2.0,0.0,-0.000321628234814852,6.08364343643188,,5.0,-7.63912903494202e-05,4.74510288238525,469.146789550781,0.16666667163372,2.0,-4.38154120274703e-06,0.0,,,497.826446533203,5.0,589.866333007812,0.0,,88.0,456.686920166016,0.102062076330185,1.04044008255005,,221.348648071289,0.0589255653321743,1.05473780632019,0.0,0.0,5.96410179138184,,1.04044008255005,69.0,0.0,0.0,0.0,3.35405921936035,,0.0320750139653683,0.636894524097443,,0.0,2.56538414955139
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.16666667163372,0.149724587798119,8.11710739135742,3.0,9.11801624298096,17.0351696014404,2.38097977638245,2.0,5.67623996734619,9.18538093566895,8.16128063201904,10.9696741104126,1.4485410451889,1175.08996582031,5.38505029678345,9.59086227416992,1.0,52.0765380859375,3.0725269317627,7.97059869766235,0.0,46.0888442993164,0.696223318576813,1.9056715965271,7.12392711639404,64.5331802368164,5.01232719421387,70.0726699829102,0.5,3.20632028579712,2.71467137336731,19.3263893127441,2.10454869270325,0.0,1.0,0.335410207509995,77.1226654052734,8.39273357391357,1.0,0.0,0.660801112651825,0.129439666867256,0.5,,-0.436413943767548,1.8616201877594,4.15879011154175,2.0,0.348392695188522,4.79883480072021,0.0,4.0,-0.323000848293304,10.4794273376465,1765.87768554688,0.396546006202698,6.0,0.0578402876853943,0.0,0.0,1.0,2082.0078125,4.0,2937.23388671875,0.0641500279307365,1.0,1137.0,3078.14526367188,0.339392274618149,4.20811891555786,2.0,2891.2958984375,0.61687445640564,7.82165241241455,2.0,0.0,16.0133018493652,0.0,10.2687397003174,370.0,0.0,0.0279508493840694,0.25,11.7314939498901,1.0,0.0990118458867073,4.62140369415283,2.0,0.666666686534882,11.2075834274292
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,0.0955731347203255,2.87501883506775,0.0,3.44343066215515,9.46410179138184,0.0,6.0,9.1254653930664,3.63859963417053,1.72171533107758,5.46410179138184,0.0,37.060001373291,0.860857665538788,5.154700756073,,51.3382377624512,0.383553832769394,4.97606754302979,,22.0907783508301,0.395747035741806,0.0962037816643715,2.87293410301208,38.1815567016602,1.65868926048279,77.8965454101562,0.200000002980232,0.829344630241394,0.764585077762604,10.0833330154419,0.222222223877907,,,0.0,58.8057632446289,3.3950617313385,0.25,0.0,0.226349651813507,0.384815126657486,0.0,20.2299995422363,-0.00179769203532487,1.15470051765442,1.5625,0.0,-0.111216224730015,0.0,,6.0,-0.0553342513740063,0.0,991.575927734375,0.666666686534882,0.0,-4.31625630881172e-06,0.0,,,1146.26867675781,0.0,1599.27185058594,0.0,,174.0,1551.85754394531,0.0370370373129845,3.64273452758789,,752.326538085938,0.222222223877907,4.97606754302979,0.0,0.0,9.11668109893799,,7.01965713500977,102.0,,0.0,0.0,4.55834054946899,,0.015625,2.30384564399719,,0.0,3.80834031105042
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,0.0,0.0455132834613323,0.91174066066742,7.0,4.68397998809814,17.9075660705566,1.97805309295654,4.0,4.30178546905518,1.05323600769043,3.18412828445435,12.2027082443237,0.434940010309219,1801.06005859375,2.14270162582397,9.99111843109131,0.0,41.1094207763672,1.32538497447968,7.56434059143066,0.0,32.9799423217773,0.632677853107452,0.808563590049744,6.06066131591797,45.446174621582,4.75929832458496,42.7784309387207,0.5,3.21978902816772,0.446607679128647,21.3017749786377,2.07538032531738,0.0,0.0,0.0,44.2700233459473,12.3984375,1.0,1.0,0.371731102466583,0.0318100564181805,0.0,,-0.22589910030365,1.04676640033722,8.04432106018066,1.0,0.0709676966071129,15.3729782104492,0.0,8.0,-0.0253239423036575,13.3140439987183,1626.1875,0.136082768440247,2.0,0.0204473026096821,6.0,0.0,1.0,1790.07751464844,6.0,2224.16064453125,0.0,0.0,1822.0,2254.20166015625,0.170103460550308,2.0790114402771,1.0,2111.78051757812,0.214363172650337,3.39598774909973,1.0,0.0,15.9834108352661,0.0,4.77781057357788,644.0,0.0,0.0,0.0,10.0000715255737,1.0,0.0465087704360485,0.696404218673706,1.0,0.5,7.13174057006836
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,0.646330416202545,0.0675251036882401,1.55945336818695,2.0,3.47625875473022,14.5351696014404,4.75412082672119,1.0,4.50879764556885,1.59715485572815,2.33170771598816,9.66823387145996,3.60365414619446,1384.03002929688,1.35410368442535,8.04805374145508,0.0,21.9089260101318,0.606803238391876,7.08762788772583,0.0,22.4948310852051,0.684250235557556,0.360864609479904,5.5533618927002,30.7124824523926,3.96349763870239,34.4866714477539,0.5,2.37198972702026,0.496786832809448,16.3718814849854,1.69774210453033,0.0,0.0,0.0,29.8229217529297,7.85204076766968,1.0,0.0,0.351166874170303,0.0889354944229126,0.0,29.5400009155273,-0.18556934595108,1.06423509120941,4.02337455749512,1.0,-0.0768917500972748,9.66308879852295,0.0,8.0,0.173260554671288,14.1664810180664,1244.41906738281,0.368390560150146,5.0,-0.0799171626567841,1.0,0.0,0.0,1415.408203125,7.0,1886.74060058594,0.0,1.0,832.0,1945.18884277344,0.151374712586403,3.0638473033905,1.0,1607.04577636719,0.251375645399094,4.69571876525879,1.0,0.0,12.2967262268066,0.0,6.01356649398804,327.0,0.0,0.0,0.0,7.10161924362183,0.0,0.0518340393900871,1.15595817565918,1.0,0.333333343267441,4.74789190292358
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,0.200000002980232,0.0998776853084564,1.782719373703,4.0,4.69231748580933,19.2254047393799,3.42771625518799,5.0,6.64349460601807,1.9645448923111,3.0910267829895,13.1177234649658,2.85837030410767,1899.06005859375,2.1231734752655,11.2046709060669,0.0,38.1706161499023,1.13411295413971,9.59919834136963,0.0,33.7749366760254,0.859184503555298,0.695627570152283,7.59811925888062,46.2801399230957,6.24378967285156,49.722240447998,0.5,3.96862125396729,0.710176825523376,21.7027339935303,2.87758421897888,0.0,0.0,0.0,44.6050262451172,10.6837606430054,1.0,0.0,0.711455285549164,0.0883537232875824,0.434126824140549,,-0.409012377262115,1.49379348754883,5.75778532028198,1.0,-0.0707837417721748,15.5708599090576,0.0,11.0,0.278423577547073,23.84543800354,1862.4814453125,0.337267220020294,4.0,-0.245933249592781,0.0,0.0,1.0,2163.16943359375,7.0,2951.74438476562,0.0,1.0,1836.0,3135.26538085938,0.253436774015427,3.75809693336487,3.0,2883.888671875,0.325880169868469,5.59574365615845,2.0,0.0,16.1613292694092,0.0,7.62748765945435,523.0,0.0,0.0,0.0,9.06597995758057,0.0,0.0974775850772858,1.4532151222229,1.0,0.458566069602966,6.50876235961914
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,1.05623698234558,0.0518248938024044,2.09784436225891,3.0,3.4034059047699,14.4138488769531,5.685631275177,3.0,4.88359355926514,2.8262927532196,2.44951915740967,9.061279296875,6.07466793060303,1339.0400390625,1.62706816196442,7.38270711898804,0.0,28.6216793060303,0.77486264705658,6.10669851303101,0.0,22.446569442749,0.719186186790466,0.346379935741425,4.96095943450928,29.0003128051758,3.70714950561523,37.5887413024902,0.5,2.11238074302673,0.613974988460541,17.0526313781738,1.07599794864655,0.0,0.0,0.0,39.3945808410645,8.32320022583008,1.0,0.0,0.434747338294983,0.135511517524719,0.0,29.5400009155273,-0.221941351890564,1.09599566459656,4.23140478134155,1.0,-0.0808344781398773,4.37048530578613,0.0,4.0,0.173467963933945,11.2832078933716,1295.8232421875,0.328294843435287,5.0,-0.14359675347805,2.0,0.0,1.0,1475.65734863281,3.0,1995.96520996094,0.0,1.0,656.0,2248.52416992188,0.0680413842201233,2.84527063369751,1.0,2160.61840820312,0.155437618494034,5.04876184463501,1.0,0.0,12.8283252716064,0.0,7.59963750839233,231.0,0.0,0.0,0.0,7.05207300186157,0.0,0.0240562614053488,1.34450352191925,1.0,0.200000002980232,4.90519046783447
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.25,0.0,3.47051763534546,0.0,4.15257549285889,10.6986703872681,0.0,0.0,0.0,3.11068367958069,1.05312252044678,5.74914741516113,0.5,205.089996337891,0.728197395801544,5.98896408081055,0.0,123.689979553223,0.27329483628273,3.98449015617371,0.0,37.9461097717285,0.832916975021362,0.0,1.58406031131744,95.7728805541992,1.17221164703369,131.981796264648,0.5,0.433012694120407,3.33353495597839,13.0,0.0,0.0,1.0,0.747574687004089,65.9625015258789,4.48148155212402,1.0,0.0,0.739598512649536,1.32844984531403,1.5,54.5699996948242,-0.663879036903381,2.49692630767822,4.15224933624268,0.0,0.540416538715363,0.0,0.0,0.0,-0.281187504529953,0.0,793.076232910156,0.61237245798111,2.0,-0.161739096045494,0.0,0.0,2.0,858.232055664062,0.0,1088.31823730469,0.0,0.0,248.0,851.012023925781,0.0,3.93712306022644,3.0,579.505065917969,0.0,3.31286859512329,0.0,0.0,11.5772085189819,0.0,3.70475006103516,114.0,0.0,0.0,0.0,5.68663454055786,0.0,0.0,5.41833448410034,1.0,1.5,6.61643362045288
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,0.5,0.640931010246277,2.70376133918762,0.0,5.13575649261475,21.1814346313477,2.40250897407532,4.0,9.42908191680908,3.17473649978638,3.31092739105225,13.7344188690186,3.86244177818298,1589.06994628906,2.31452298164368,13.0147409439087,0.0,48.6109466552734,1.10724103450775,9.9403142929077,0.0,37.3119049072266,0.767951786518097,0.525345504283905,7.96026802062988,58.3771896362305,6.40257167816162,52.5467910766602,0.466666668653488,3.88840484619141,1.84618031978607,23.6586894989014,2.62241744995117,0.0,0.0,0.16666667163372,55.7862701416016,10.0799999237061,0.875,0.0,0.631684482097626,0.225947737693787,0.200000002980232,59.3199996948242,-0.288121998310089,2.70853662490845,5.82579278945923,2.0,-0.061634935438633,10.2044124603271,1.0,12.0,0.16561795771122,19.6294040679932,1826.70385742188,0.483302026987076,2.0,-0.136566579341888,1.0,0.0,2.0,2142.56469726562,8.0,2762.05981445312,0.496193736791611,0.0,2425.0,2703.07104492188,1.1016058921814,4.8864049911499,2.0,2595.4443359375,1.40459990501404,7.09278106689453,2.0,0.0,17.2459125518799,0.0,9.59420013427734,703.0,0.0,0.407229274511337,0.0,9.64611625671387,0.0,0.576754927635193,2.49684023857117,1.0,0.534522473812103,8.33999919891357
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.5,0.145135462284088,1.86974239349365,1.0,3.12200856208801,15.7316865921021,1.06365919113159,3.0,6.05824279785156,1.92393565177917,2.39520812034607,9.79060173034668,2.97564768791199,805.080017089844,1.28845059871674,9.59767055511475,0.0,39.8288803100586,0.822535634040833,6.91688203811646,0.0,28.2292327880859,0.947393000125885,0.364492654800415,6.49101209640503,44.6234588623047,4.12562656402588,44.5125389099121,0.5,3.07228994369507,0.995753526687622,17.3553714752197,1.65272998809814,1.0,0.0,0.0,56.1704788208008,7.05078125,1.0,0.0,0.574943542480469,0.0752226859331131,0.0,,-0.414250105619431,2.06331372261047,4.05000019073486,1.0,0.399855703115463,1.98270320892334,0.0,6.0,-0.441376090049744,9.84980869293213,1388.92944335938,0.37306547164917,3.0,0.21503446996212,1.0,0.0,2.0,1622.19384765625,3.0,2274.90991210938,0.078567422926426,2.0,915.0,2192.85986328125,0.315898060798645,3.65136551856995,0.0,2039.75610351562,0.603152692317963,6.79193878173828,3.0,0.0,12.8896455764771,1.0,8.59389019012451,333.0,0.0,0.0353553406894207,0.696238338947296,6.92212057113647,0.0,0.0882791131734848,1.27205157279968,2.0,0.0,5.62123441696167
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,1.54871988296509,0.0286596473306417,2.66581845283508,2.0,4.55974721908569,14.4662551879883,3.25366878509521,3.0,2.94168281555176,2.37209272384644,3.38412761688232,8.8979959487915,5.53954696655273,1258.06994628906,1.54264938831329,8.19718456268311,1.0,33.8215484619141,0.986797273159027,5.50829362869263,0.0,33.8517189025879,0.735402762889862,0.517177760601044,4.7468409538269,43.4697799682617,3.09187316894531,41.4071273803711,0.444444447755814,2.04244256019592,1.44108521938324,17.0526313781738,1.26112627983093,0.0,1.0,0.111803397536278,41.7638168334961,7.69526624679565,0.800000011920929,0.5,0.543546617031097,0.0577350258827209,1.5,95.370002746582,-0.45906063914299,1.91957592964172,5.47919130325317,2.0,0.413914769887924,0.646330416202545,0.0,2.0,-0.362432897090912,3.08086538314819,1001.29431152344,0.16666667163372,7.0,0.218080326914787,0.0,0.0,0.0,1111.78576660156,1.0,1464.86462402344,0.0,0.0,720.0,1459.27624511719,0.0680413842201233,3.01612949371338,3.0,1386.63256835938,0.155437618494034,4.7674298286438,0.0,0.0,13.7544717788696,0.0,5.52602338790894,266.0,0.0,0.0,0.0,8.89717674255371,0.0,0.0144337564706802,1.90711963176727,0.0,0.0,7.16955280303955
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.200000002980232,0.039283711463213,7.34266519546509,2.0,8.20757389068604,10.4413108825684,3.10698246955872,1.0,0.0,6.21160078048706,5.65989065170288,6.69961881637573,0.447213590145111,659.039978027344,3.38220000267029,5.62237358093262,1.0,32.6803894042969,1.82041966915131,4.21332597732544,0.0,31.7858638763428,0.797505617141724,1.00565886497498,3.11491703987122,41.3203964233398,2.0809338092804,34.0891990661621,0.5,0.98559856414795,3.39741611480713,12.0714282989502,0.594861328601837,0.0,1.0,0.580947518348694,27.1707897186279,5.77777767181396,1.0,0.0,0.152647241950035,0.0,0.0,76.4300003051758,-0.083590880036354,1.13090085983276,3.96000003814697,0.0,0.0125428251922131,7.15874099731445,0.0,6.0,-0.0109102427959442,3.44160127639771,1015.64862060547,0.0,4.0,0.00173615640960634,0.0,0.0,0.0,1125.796875,5.0,1407.27368164062,0.0,0.0,316.0,1269.15893554688,0.102062076330185,1.93680453300476,1.0,1019.22009277344,0.0721687823534012,2.85430860519409,0.0,0.0,11.0003433227539,0.0,2.7887110710144,170.0,0.0,0.0,0.0,9.00868606567383,1.0,0.0320750139653683,5.49251508712769,0.0,0.0,10.2958879470825
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.0,0.10809437930584,1.20997631549835,2.0,3.29184412956238,11.3804693222046,1.25351905822754,1.0,3.14734530448914,1.28226053714752,2.21097350120544,7.7708568572998,1.70914804935455,660.039978027344,1.46519470214844,6.64261770248413,0.0,24.036678314209,0.568450570106506,5.33859014511108,0.0,21.6682167053223,,0.28918269276619,4.31372308731079,29.3897457122803,3.08332085609436,31.3908805847168,0.444444447755814,1.59447717666626,0.379690766334534,12.4567470550537,0.992761492729187,1.0,0.0,0.0,21.8246440887451,6.07438039779663,0.800000011920929,0.0,0.322891980409622,0.0931186228990555,0.0,,-0.164527058601379,0.811611413955688,3.49519896507263,1.0,-0.0672471523284912,6.45515155792236,0.0,2.0,0.0325915552675724,8.00344467163086,1093.02758789062,0.19245009124279,3.0,0.109154462814331,6.0,0.0,0.0,1227.20629882812,5.0,1574.22058105469,0.0,0.0,459.0,1459.92895507812,0.185395404696465,1.87561523914337,1.0,1111.70959472656,0.203614637255669,2.97497844696045,3.0,0.0,9.82838535308838,1.0,3.57279539108276,238.0,0.0,0.0,0.0,6.05270099639893,1.0,0.0945750176906586,0.94354808330536,0.0,0.25,4.45836496353149
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,0.357806622982025,2.86790466308594,7.0,5.49305438995361,18.4219207763672,2.00016760826111,4.0,10.7566661834717,3.53887033462524,3.94646501541138,12.4904022216797,0.897316217422485,2159.07006835938,2.84948754310608,11.6332807540894,0.0,30.9054145812988,1.86750531196594,9.78349113464355,0.0,32.0737266540527,0.79376345872879,1.21023750305176,8.14951515197754,45.2606315612793,6.77823734283447,53.0220603942871,0.461538463830948,5.23650789260864,0.95981878042221,19.3222351074219,3.99460816383362,1.0,0.0,0.0,52.8895721435547,7.78799343109131,0.857142865657806,0.0,0.659746408462524,0.193468108773232,0.0,,-0.242021694779396,1.97935700416565,3.80580282211304,1.0,-0.129058614373207,10.8488063812256,1.0,6.0,-0.146106049418449,20.277099609375,1812.80004882812,0.63663649559021,7.0,0.288331657648087,3.0,0.0,0.0,2209.5986328125,2.0,3108.82080078125,0.0,3.0,1601.0,3467.37353515625,0.375888139009476,4.92870712280273,0.0,3099.75439453125,0.775881409645081,7.74906301498413,2.0,0.0,14.9495706558228,0.0,11.5133409500122,558.0,0.0,0.0,0.94494080543518,9.3375186920166,0.0,0.215902388095856,2.15444278717041,2.0,0.0,7.38068819046021
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,0.205669313669205,1.87841093540192,10.0,3.91961240768433,9.3804693222046,0.0,0.0,1.0,2.6114501953125,3.16491675376892,6.94948959350586,0.0,1114.02001953125,2.56391787528992,5.99413299560547,0.0,14.7199764251709,1.51187324523926,5.39393424987793,0.0,16.9971122741699,0.732963860034943,1.03820252418518,4.74499130249023,23.3294811248779,4.10802173614502,23.0247287750244,0.428571432828903,2.5777428150177,0.381720691919327,9.2421875,1.87205219268799,0.0,0.0,0.0,16.6647415161133,3.86776852607727,0.75,0.0,0.162430375814438,0.104056939482689,0.0,,-0.0821050181984901,0.605498850345612,1.64828300476074,0.0,-0.0609587766230106,14.8473701477051,0.0,2.0,0.0812335163354874,8.50282955169678,1050.43823242188,0.191638320684433,4.0,-0.0232678279280663,6.0,0.0,0.0,1243.03466796875,0.0,1743.30078125,0.0,2.0,271.0,1684.17346191406,0.222222223877907,1.82649207115173,0.0,1126.13073730469,0.371211022138596,3.26907587051392,2.0,0.0,8.96549510955811,0.0,4.82355833053589,170.0,0.0,0.0,0.0,6.16923141479492,0.0,0.136803403496742,1.10406935214996,0.0,0.0,4.78169775009155
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.5,0.136886715888977,2.17081260681152,0.0,4.21947526931763,16.3280620574951,2.46885371208191,4.0,3.91424512863159,2.56192755699158,2.61257028579712,10.335259437561,2.92173647880554,1059.05004882812,1.94318199157715,9.81021308898926,0.0,110.83959197998,1.28193199634552,7.67780923843384,0.0,35.6337203979492,0.688962519168854,0.651617705821991,5.86328792572021,58.7098159790039,4.49943161010742,63.1484680175781,0.5,3.01444935798645,1.32889437675476,18.3402652740479,1.9277560710907,1.0,0.0,0.0279508493840694,51.2867317199707,7.71349859237671,1.0,0.0,0.402813315391541,0.145252838730812,0.0,46.5299987792969,-0.179166406393051,2.07462286949158,4.30839014053345,1.0,-0.100788466632366,8.69190216064453,0.0,10.0,0.129028648138046,15.5898456573486,1688.42395019531,0.733301997184753,2.0,0.0135192386806011,1.0,0.0,0.0,1951.64965820312,8.0,2718.20922851562,0.0,0.0,993.0,2865.59838867188,0.16666667163372,4.58840990066528,1.0,2612.85302734375,0.25,6.98256731033325,1.0,0.0,15.3877849578857,0.0,9.56938934326172,337.0,0.0,0.0,0.333333343267441,8.3789529800415,0.0,0.0555555559694767,1.93664383888245,1.0,0.81649661064148,7.00961065292358
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,1.06486093997955,0.0,0.579788684844971,0.0,1.57733941078186,11.1902341842651,1.14297616481781,0.0,0.5,0.43774488568306,0.75281822681427,6.4696741104126,2.42946577072144,494.070007324219,0.340150713920593,5.57618522644043,0.0,24.2972278594971,0.0879847630858421,4.05002927780151,0.0,24.7335586547852,0.870352923870087,0.0461396239697933,2.31682276725769,28.4861698150635,1.12076044082642,24.47487449646,0.5,0.520220041275024,0.348629206418991,14.0,0.343443363904953,0.0,1.0,0.0186432246118784,20.7845134735107,6.47750854492188,1.0,0.0,0.831988573074341,0.0,1.85314404964447,80.870002746582,-0.763272225856781,1.50412690639496,5.48096895217896,1.0,0.666885256767273,0.0,0.0,2.0,-0.412969946861267,2.0,395.755310058594,0.0,1.0,0.215046420693398,0.0,0.0,0.0,409.79345703125,0.0,493.082916259766,0.0,0.0,332.0,467.021514892578,0.0,2.51063656806946,4.0,411.927642822266,0.0,3.20971894264221,2.0,0.0,8.69799613952637,0.0,2.57801580429077,159.0,0.0,0.0,0.16666667163372,4.01046085357666,0.0,0.0,0.552688717842102,2.0,2.42946577072144,2.63429951667786
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,0.0,0.0,0.0777510553598404,12.0,3.191890001297,15.0541954040527,1.55799615383148,0.0,0.0666666701436043,0.0549782998859882,2.08023023605347,9.62589740753174,0.5,2120.05004882812,1.3459450006485,7.60768461227417,0.0,22.6289024353027,0.863338470458984,4.31294870376587,0.0,20.6610164642334,0.940823674201965,0.547972500324249,2.87293863296509,23.0168952941895,1.90647447109222,18.1627388000488,0.470588237047195,1.25969266891479,0.155502110719681,20.0,0.828237235546112,0.0,0.0,0.0,17.1627388000488,15.3900003433228,0.888888895511627,0.0,0.376236647367477,0.0,0.0,88.1999969482422,-0.257107794284821,0.81649661064148,19.0588226318359,1.0,0.106714904308319,19.1782283782959,0.0,0.0,-0.029239559546113,3.66455483436584,917.392272949219,0.0,3.0,-0.0077746300958097,10.0,0.0,0.0,906.078063964844,0.0,911.765502929688,0.0,0.0,1296.0,825.555358886719,0.0,0.577350258827209,1.0,776.777709960938,0.0,0.40824830532074,2.0,1.0,12.8791284561157,0.0,0.288675129413605,500.0,1.0,0.0,0.0,7.83915185928345,0.0,0.0,0.109956599771976,1.0,0.5,5.21602916717529
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,2.43123912811279,0.697323858737946,3.13606452941895,2.0,4.71444368362427,16.6543369293213,4.64490032196045,0.0,9.35554885864258,3.37407088279724,3.07025861740112,10.1956129074097,10.9791650772095,1747.03002929688,1.94815766811371,10.0808916091919,0.0,24.3234062194824,0.93906831741333,7.43176794052124,0.0,24.3283672332764,0.97047746181488,0.461349844932556,6.13484001159668,34.7670211791992,4.42717266082764,34.6530113220215,0.5,2.44903612136841,1.81525766849518,18.3402652740479,1.5067173242569,0.0,0.0,0.16666667163372,35.4274826049805,6.85714292526245,1.0,0.0,0.415267020463943,0.311660498380661,0.0,43.3699989318848,-0.191579267382622,2.4996120929718,3.75308632850647,1.0,0.0566780343651772,1.44224953651428,0.0,2.0,-0.150567620992661,9.47784423828125,1404.57263183594,0.55313503742218,5.0,0.108615897595882,3.0,0.0,0.0,1662.79724121094,0.0,2193.90478515625,0.574761152267456,0.0,1112.0,1998.67712402344,1.19974839687347,4.51125478744507,1.0,1837.05407714844,1.58842551708221,6.90394163131714,5.0,0.0,14.025710105896,0.0,8.90266704559326,413.0,0.0,0.458260327577591,0.16666667163372,7.71570062637329,0.0,0.636521816253662,2.77576041221619,2.0,0.70710676908493,7.16413450241089
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.142857149243355,0.0422228537499905,0.883155941963196,3.0,3.49682211875916,19.8635959625244,3.235999584198,4.0,3.43569183349609,0.870188176631927,2.00204133987427,12.7910432815552,2.03771543502808,1602.07995605469,1.24787724018097,11.8921804428101,0.0,34.963996887207,0.628140270709991,8.64403343200684,0.0,32.4023704528809,0.96159416437149,0.361430644989014,6.19739151000977,49.2327117919922,4.8188362121582,45.8591232299805,0.5,3.2749879360199,0.572224676609039,23.2806129455566,2.24048924446106,0.0,0.0,0.0134987309575081,39.268424987793,11.2534627914429,1.0,0.0,0.888810396194458,0.0553561411798,0.608220219612122,57.6500015258789,-0.519438922405243,2.59413981437683,8.09951305389404,3.0,0.0494445040822029,8.97106170654297,3.0,8.0,0.0263792183250189,14.4580173492432,1268.95690917969,0.599679350852966,4.0,0.0218576788902283,3.0,0.0,0.0,1413.791015625,7.0,1821.85241699219,0.0,0.0,2356.0,1778.56481933594,0.16666667163372,4.1889476776123,3.0,1533.22863769531,0.218443363904953,4.94328117370605,1.0,0.0,14.9542226791382,0.0,5.85124635696411,754.0,0.0,0.0,0.0,8.43760871887207,0.0,0.0492943525314331,0.878164649009705,1.0,0.825481832027435,5.73746776580811
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0714285746216774,0.0666891485452652,1.94524192810059,1.0,3.94491815567017,20.0267333984375,1.77243030071259,5.0,5.50270652770996,2.07078218460083,2.69532346725464,12.7623872756958,2.2487781047821,1147.11999511719,1.61581027507782,11.806921005249,0.0,46.9272727966309,0.833499372005463,8.6237850189209,0.0,42.0036354064941,0.932336449623108,0.437546759843826,7.60611152648926,56.650691986084,5.2673864364624,60.8938331604004,0.5,3.36389565467834,0.854319393634796,23.2806129455566,2.05769515037537,1.0,0.0,0.0361295826733112,70.6746368408203,10.6837606430054,1.0,2.38110160827637,0.927502512931824,0.120112083852291,0.090909093618393,,-0.677612900733948,2.52571153640747,6.77953815460205,3.0,0.595542311668396,3.80727863311768,0.0,6.0,-0.673881828784943,9.51453399658203,1806.12231445312,0.428855359554291,2.0,0.336980193853378,0.0,0.0,1.0,2075.74853515625,5.0,2872.88916015625,0.0,0.0,1958.0,2935.6591796875,0.151374712586403,4.28867101669312,2.0,2834.44995117188,0.254045605659485,7.63889122009277,2.0,0.0,15.4249572753906,1.0,10.0953178405762,594.0,1.0,0.0,1.42381393909454,8.62839984893799,0.0,0.0422115363180637,1.43145215511322,3.0,1.35477125644684,6.10556173324585
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.325904011726379,0.0766307339072227,1.95552241802216,0.0,3.98130059242249,19.3196258544922,1.47186672687531,2.0,5.50270652770996,2.08239483833313,2.70116305351257,12.2623872756958,4.031494140625,1466.11999511719,1.64937102794647,11.4264936447144,0.0,38.5745086669922,0.816033720970154,8.52371883392334,0.0,39.3842658996582,0.930810153484344,0.393464684486389,7.23944282531738,51.8659400939941,5.13594055175781,56.3227310180664,0.461538463830948,3.26269459724426,0.838079810142517,22.2908096313477,1.85989797115326,1.0,0.0,0.0323152802884579,61.3842811584473,9.97229957580566,0.857142865657806,3.63872194290161,0.958904266357422,0.114717841148376,0.090909093618393,,-0.79074764251709,2.52571153640747,6.26086950302124,1.0,0.756403386592865,3.96540641784668,0.0,5.0,-0.682878851890564,6.484206199646,1742.07409667969,0.428855359554291,2.0,0.253541797399521,0.0,0.0,0.0,2007.33544921875,4.0,2789.96411132812,0.0,0.0,1753.0,2829.662109375,0.151374712586403,4.35770654678345,2.0,2677.94946289062,0.254045605659485,7.58908128738403,3.0,0.0,14.7140941619873,2.0,9.99205493927002,542.0,3.0,0.0,1.42381393909454,8.19360637664795,0.0,0.0486111119389534,1.44807934761047,3.0,1.35477125644684,5.99102210998535
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.0,0.0697323083877563,0.819384932518005,2.0,2.24942445755005,9.8031187057495,0.0,1.0,2.38110160827637,0.943503081798553,1.58639764785767,6.91501474380493,0.0,659.02001953125,1.0926661491394,5.54160308837891,0.0,14.7199764251709,0.547699630260468,4.65166854858398,0.0,15.498556137085,0.715348660945892,0.304065406322479,3.89639210700989,19.6647415161133,3.22507834434509,19.8585433959961,0.5,1.9576632976532,0.227670907974243,10.5155553817749,1.31503546237946,0.0,0.0,0.0,15.664740562439,5.18559551239014,1.0,0.0,0.0859493538737297,0.0448895953595638,0.0,38.0499992370605,-0.0323376543819904,0.469416111707687,2.53439998626709,0.0,-0.0379227101802826,11.5796747207642,0.0,8.0,0.033585824072361,11.696270942688,878.76318359375,0.136082768440247,2.0,-0.00319017819128931,0.0,0.0,0.0,997.880737304688,7.0,1307.78039550781,0.0,0.0,303.0,1254.86938476562,0.151374712586403,1.38068211078644,0.0,893.270324707031,0.251375645399094,2.42886900901794,0.0,1.0,8.03301525115967,0.0,3.37284302711487,181.0,1.0,0.0,0.0,4.83316898345947,0.0,0.0518340393900871,0.559204041957855,0.0,0.0,3.24216079711914
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.0,0.138195022940636,2.31763672828674,2.0,4.49364709854126,17.3196258544922,2.32601118087769,3.0,6.63197565078735,3.09368753433228,3.27712106704712,11.3591918945312,1.54308187961578,1384.05004882812,2.46219682693481,11.1511268615723,0.0,29.640588760376,1.35810506343842,8.50010204315186,0.0,28.5760021209717,0.480845600366592,0.859463512897491,6.98111391067505,45.2480430603027,6.01499891281128,44.3176345825195,0.454545468091965,3.6217052936554,0.905696094036102,18.7810649871826,2.75215911865234,0.0,0.0,0.0134987309575081,43.0372848510742,7.70914125442505,0.833333313465118,0.0,0.490348100662231,0.15186819434166,0.0,,-0.250023633241653,2.59698700904846,4.41145849227905,0.0,-0.0114829326048493,13.6788625717163,3.0,10.0,-0.0509561449289322,20.3938236236572,1554.7275390625,0.726230323314667,3.0,0.158872187137604,0.0,0.0,0.0,1845.10021972656,9.0,2608.62280273438,0.0,1.0,1293.0,2713.142578125,0.240950956940651,4.52014017105103,0.0,2445.97290039062,0.323965907096863,6.60102605819702,1.0,0.0,13.2544221878052,0.0,9.81948852539062,436.0,0.0,0.0,0.0,7.80398797988892,0.0,0.0971205905079842,1.70571434497833,1.0,0.0,6.26265668869019
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.0,0.0795264393091202,1.30554282665253,1.0,3.21019530296326,17.9054126739502,1.40093696117401,6.0,4.7000994682312,1.46037209033966,2.08590865135193,11.2185640335083,1.05623698234558,744.090026855469,1.3685896396637,10.9847717285156,0.0,39.6767501831055,0.679407715797424,7.87338829040527,0.0,31.2985782623291,0.78461104631424,0.347134828567505,6.20285034179688,50.2506294250488,4.93690824508667,51.5329284667969,0.5,3.40746545791626,0.66884708404541,20.3136005401611,2.16802096366882,0.0,0.0,0.0134987309575081,48.326343536377,8.58950614929199,1.0,0.0,0.622854709625244,0.100262925028801,0.25,52.5999984741211,-0.285691052675247,2.75293874740601,5.49702548980713,0.0,-0.046412356197834,5.48673915863037,3.0,11.0,0.0102788805961609,14.3522424697876,1229.35681152344,0.754987955093384,3.0,0.0681882053613663,0.0,1.0,1.0,1423.57836914062,6.0,1953.25732421875,0.0,0.0,1442.0,1988.42944335938,0.136082768440247,4.60834836959839,2.0,1695.23815917969,0.285683363676071,6.10168695449829,0.0,0.0,13.0192022323608,0.0,8.04668807983398,467.0,0.0,0.0,0.5,7.05687046051025,0.0,0.0481125228106976,1.14801645278931,2.0,0.81649661064148,4.97187566757202
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.0,0.0614824593067169,0.980071365833282,1.0,2.13063788414001,10.7151784896851,0.0,4.0,3.87917613983154,1.25393283367157,1.20427596569061,6.50290775299072,0.0,142.070007324219,0.772702872753143,6.1345329284668,0.0,39.8216552734375,0.340672612190247,4.30905485153198,0.0,21.5159511566162,0.911290049552917,0.111640796065331,2.90312910079956,34.1896324157715,2.36031723022461,43.8817253112793,0.5,1.38072717189789,0.564293265342712,12.0714282989502,0.611921787261963,1.0,0.0,0.0,32.6141510009766,5.18559551239014,1.0,0.0,0.544802665710449,0.112873218953609,0.0,,-0.255913019180298,1.28202176094055,3.59183669090271,3.0,-0.126059740781784,0.25,0.0,3.0,0.185315892100334,4.59175682067871,792.083740234375,0.284517794847488,1.0,-0.128822922706604,0.0,0.0,3.0,885.427856445312,1.0,1158.06457519531,0.0,0.0,318.0,1056.5751953125,0.0555555559694767,2.33358860015869,1.0,679.586242675781,0.205950379371643,2.55570721626282,1.0,0.0,8.89706134796143,0.0,3.85326457023621,168.0,0.0,0.0,0.5,4.49948740005493,0.0,0.0161374304443598,1.00232315063477,1.0,0.666666686534882,3.4028058052063
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0,0.0584451928734779,0.649395048618317,1.0,1.4760023355484,9.30096530914307,0.0,0.0,6.08364343643188,0.56864470243454,0.822777032852173,5.57458591461182,0.0,268.059997558594,0.387654721736908,4.98060655593872,0.0,16.6468143463135,0.139851212501526,4.42106199264526,0.0,14.3246440887451,0.865849673748016,0.0297298952937126,2.81999206542969,21.4274806976318,1.81742203235626,24.3035507202148,0.5,0.87671047449112,0.335568726062775,10.0833330154419,0.242502436041832,4.0,0.0,0.0,15.3159589767456,3.80622839927673,1.0,0.0,0.63394683599472,0.0604817979037762,0.0,,-0.168417930603027,0.992387473583221,1.85950410366058,1.0,-0.218943372368813,0.0,0.0,2.0,0.0723711773753166,2.00685381889343,472.321624755859,0.42198634147644,1.0,-0.0212198682129383,2.0,0.0,0.0,540.219787597656,0.0,734.853393554688,0.078567422926426,0.0,188.0,612.085998535156,0.281063169240952,2.75469398498535,1.0,359.198211669922,0.449220955371857,3.75595569610596,3.0,0.0,5.96715831756592,0.0,4.68645620346069,109.0,0.0,0.0294627826660872,2.35033822059631,3.1958475112915,0.0,0.055390790104866,0.61109459400177,1.0,1.70639371871948,2.30967831611633
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.0,0.0299263969063759,0.38775846362114,0.0,1.19119846820831,7.56047773361206,0.0,2.0,2.38110160827637,0.304398387670517,0.691772222518921,4.71521425247192,0.0,199.029998779297,0.355156183242798,4.16961240768433,0.0,11.9089260101318,0.104194834828377,3.03412985801697,0.0,10.8303689956665,0.804683804512024,0.0317815840244293,2.33534574508667,14.7710237503052,1.34171581268311,13.8269233703613,0.400000005960464,0.565641164779663,0.20114566385746,8.10000038146973,0.240562617778778,1.0,0.0,0.0,10.6014852523804,3.40828394889832,0.666666686534882,0.0,0.215010762214661,0.0372324176132679,0.0,63.3199996948242,-0.104750737547874,0.705118358135223,1.99111115932465,1.0,0.0243179220706224,3.96540641784668,0.0,5.0,-0.0614637583494186,5.55315780639648,449.891967773438,0.232307806611061,0.0,0.034843273460865,0.0,0.0,0.0,493.364807128906,4.0,616.551086425781,0.0,0.0,114.0,511.944854736328,0.0833333358168602,1.49826681613922,0.0,256.833312988281,0.131445854902267,2.17455840110779,1.0,1.0,5.24221324920654,0.0,2.13370633125305,76.0,0.0,0.0,0.5,2.79375624656677,0.0,0.0277777779847383,0.373803436756134,1.0,0.0,1.89240300655365
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.0,0.161929473280907,1.68843078613281,4.0,3.48698663711548,18.0685501098633,1.86821699142456,4.0,4.13085174560547,2.19697690010071,2.42873668670654,11.1460838317871,0.977589190006256,1129.09997558594,1.75879836082458,11.1552791595459,0.0,32.6839714050293,1.10155487060547,7.28762435913086,0.0,29.7901458740234,0.817428529262543,0.591061413288116,5.72664833068848,44.4582748413086,5.14957237243652,46.3630905151367,0.444444447755814,4.06251955032349,0.792937934398651,20.3136005401611,2.37953448295593,0.0,0.0,0.0134987309575081,54.2169647216797,8.13148307800293,0.800000011920929,0.0,0.4652219414711,0.114049226045609,0.0,71.5199966430664,-0.204799607396126,2.93109703063965,5.25,0.0,0.0224138014018536,6.14874696731567,3.0,5.0,0.0936954021453857,12.1425800323486,1241.14343261719,0.851455628871918,4.0,-0.0350714512169361,3.0,2.0,0.0,1482.58923339844,2.0,1981.23522949219,0.0,1.0,1212.0,2254.93408203125,0.206930264830589,4.66341161727905,0.0,2305.02514648438,0.309608340263367,6.3134708404541,0.0,0.0,12.8761119842529,0.0,10.0939531326294,344.0,0.0,0.0,1.44224953651428,7.43707180023193,0.0,0.131026595830917,1.214390873909,4.0,0.0,5.76447439193726
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,0.0,0.0507496558129787,1.10239863395691,1.0,2.09870171546936,11.5854215621948,0.0,5.0,6.53404712677002,1.18374264240265,1.11214649677277,6.93042802810669,0.0,190.080001831055,0.595783889293671,6.52161312103271,0.0,34.9709358215332,0.308638602495193,5.08916997909546,0.0,21.312183380127,0.922160387039185,0.103565268218517,3.26132869720459,33.5544319152832,2.39483785629272,46.314998626709,0.5,1.51464402675629,0.508093118667603,13.0666666030884,0.787346482276917,1.0,0.0,0.0,34.1774024963379,5.36507940292358,1.0,0.0,0.615800738334656,0.131667032837868,0.0,,-0.265105962753296,1.38796746730804,3.22560000419617,3.0,-0.140970304608345,0.0,1.0,3.0,0.109528243541718,2.14426136016846,768.039245605469,0.454530030488968,1.0,-0.0290017742663622,0.0,0.0,2.0,872.111694335938,0.0,1177.1787109375,0.0,0.0,372.0,1144.91320800781,0.0453609228134155,3.08845400810242,1.0,740.218811035156,0.213518694043159,3.92510628700256,1.0,1.0,8.64113235473633,0.0,5.56965589523315,181.0,0.0,0.0,0.5,4.332848072052,0.0,0.0139754246920347,1.02563977241516,1.0,0.666666686534882,3.18774819374084
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0475345477461815,0.259733587503433,0.0,1.12198138237,5.98312759399414,0.0,2.0,0.333333343267441,0.316126346588135,0.588768482208252,3.78769373893738,0.0,140.020004272461,0.440440118312836,3.3650438785553,,16.0727424621582,0.095069095492363,2.30453038215637,,10.1179227828979,0.606096148490906,0.0,1.4267463684082,14.2358455657959,1.30473780632019,11.2358455657959,0.400000005960464,0.333333343267441,0.285207271575928,6.125,0.0,,,0.0,4.11792278289795,2.51999998092651,0.666666686534882,0.0,0.0410009883344173,0.0,0.0,26.0200004577637,-0.0123502882197499,0.577350258827209,1.79999995231628,0.0,-0.00201437715440989,3.30192732810974,,6.0,-0.0010634494246915,5.65685415267944,411.37646484375,0.0,0.0,-0.0180799681693316,0.0,,,436.046875,4.0,513.993774414062,0.0,,62.0,341.955291748047,0.0833333358168602,0.81649661064148,,91.2741775512695,0.16666667163372,0.760079681873322,0.0,1.0,5.0206446647644,,1.13807117938995,58.0,0.0,0.0,0.0,2.67698907852173,,0.0277777779847383,0.329329013824463,,0.0,1.98798704147339
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,6.42857122421265,5.154700756073,0.0,0.0,1.0,0.0,0.0,2.64273452758789,0.0,5.03999996185303,0.0,2.48803377151489,0.0,448.554656982422,0.0,1.33333337306976,0.0,43.2636795043945,0.63480269908905,0.0,0.0,265.541015625,0.0,446.554656982422,0.333333343267441,0.0,3.21428561210632,6.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.5,0.0,0.0143147800117731,10.3316326141357,0.0,0.0,-0.00477159349247813,0.666666686534882,3.0,2.0,-0.00715739000588655,0.0,0.0,0.0,0.00477159349247813,0.0,1556.37353515625,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1504.93591308594,0.0,1472.36682128906,0.0,0.0,29.0,745.617614746094,0.0,1.33333337306976,0.0,0.0,0.0,0.0,2.0,0.0,11.1418514251709,0.0,0.0,24.0,0.0,0.0,0.0,5.32092571258545,0.0,0.0,16.2994041442871,0.0,0.0,8.96403408050537
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.16666667163372,0.216861382126808,1.29663181304932,1.0,2.53556561470032,10.8889055252075,2.58189058303833,1.0,1.65096366405487,1.30037224292755,1.56783843040466,7.1816873550415,1.94416129589081,690.030029296875,0.912188827991486,6.41732883453369,0.0,17.3234062194824,0.44832056760788,5.11124563217163,0.0,17.6604595184326,0.851412236690521,0.229254543781281,3.92504262924194,22.7670211791992,2.65130281448364,23.2093982696533,0.444444447755814,1.47336196899414,0.613547742366791,11.484375,0.93675309419632,0.0,0.0,0.0589255653321743,19.6567363739014,4.47258996963501,0.800000011920929,0.0,0.46637150645256,0.141058772802353,0.333333343267441,,-0.228901341557503,1.19065701961517,2.24000000953674,1.0,-0.0797488838434219,5.69588470458984,0.0,5.0,0.128975421190262,5.84420585632324,765.213562011719,0.395695686340332,3.0,-0.0559870675206184,1.0,0.0,0.0,896.080688476562,5.0,1097.31420898438,0.185892507433891,0.0,378.0,1037.65637207031,0.692402184009552,2.58098244667053,2.0,805.167236328125,0.92249447107315,3.88031935691833,1.0,0.0,8.89595317840576,0.0,4.85832357406616,211.0,0.0,0.0883883461356163,0.0,5.08189058303833,0.0,0.194558545947075,1.10687875747681,1.0,0.81649661064148,3.72301459312439
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,0.650697648525238,0.267828583717346,6.37066555023193,1.0,7.00558853149414,23.9113311767578,2.06384205818176,3.0,25.2554893493652,9.1393928527832,5.48943710327148,14.7725210189819,8.43919086456299,2372.10009765625,4.17581415176392,15.2437801361084,0.0,38.9157295227051,2.8578634262085,13.5286750793457,0.0,38.321475982666,0.835121393203735,1.92368590831757,12.2058353424072,64.6975860595703,9.7955389022827,88.2319030761719,0.454545468091965,7.41565561294556,1.87493407726288,25.1036739349365,5.416428565979,5.0,0.0,0.096824586391449,98.5991744995117,8.29369831085205,0.833333313465118,0.0,0.846275269985199,0.637144446372986,0.0,181.619995117188,-0.1579450070858,3.92550897598267,3.37035131454468,1.0,-0.084120087325573,2.40685200691223,0.0,8.0,-0.253435164690018,12.9168510437012,2743.00634765625,1.96559751033783,1.0,-0.0936982557177544,2.0,0.0,0.0,3484.29223632812,3.0,5654.87744140625,0.0,1.0,2350.0,6900.216796875,0.171475127339363,10.2653741836548,0.0,6625.544921875,0.660680532455444,18.6380615234375,8.0,1.0,17.6565856933594,0.0,30.5482654571533,582.0,0.0,0.0,5.04098844528198,9.9702548980713,0.0,0.0923945754766464,4.17410087585449,3.0,0.0,8.96185398101807
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,0.0,0.079056940972805,1.0,0.803438544273376,4.99156379699707,1.0,0.0,0.0,0.0,0.370425850152969,2.77005553245544,0.0,114.040000915527,0.0,2.18252205848694,0.0,13.9738206863403,0.0,0.866025388240814,0.0,12.6378469467163,,0.0,0.577350258827209,9.23433876037598,0.0,5.24302339553833,0.5,0.0,0.111803397536278,6.0,0.0,1.0,0.0,0.0,2.66418385505676,3.20000004768372,1.0,0.0,0.383322209119797,0.0,0.0,70.0,-0.331193804740906,0.40824830532074,5.33333349227905,0.0,0.191814437508583,0.0,0.0,0.0,-0.0394734553992748,0.0,74.9427642822266,0.0,2.0,-0.0128082726150751,0.0,0.0,0.0,65.1851119995117,0.0,53.243824005127,0.0,0.0,32.0,34.7199935913086,0.0,0.288675129413605,1.0,18.3927516937256,0.0,0.288675129413605,0.0,0.0,4.47081708908081,0.0,0.0,31.0,0.0,0.0,0.5,2.8913471698761,0.0,0.0,0.079056940972805,1.0,1.0,1.5194103717804
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.451168537139893,0.0,0.871702790260315,5.0,2.30688452720642,9.39734077453613,4.58965730667114,0.0,0.0,1.02500665187836,1.6610734462738,5.75674867630005,0.825481832027435,768.030029296875,1.05626559257507,4.10338878631592,0.0,19.2622108459473,0.499101728200912,2.86768674850464,0.0,15.1702184677124,0.658535718917847,0.193649172782898,2.14599895477295,19.2254848480225,1.26007962226868,17.8344020843506,0.428571432828903,0.477670907974243,0.223606795072556,12.0,0.16666667163372,0.0,0.0,0.0,17.5020313262939,7.63888883590698,0.75,0.0,0.208221346139908,0.0559016987681389,0.0,45.6100006103516,-0.177008062601089,0.402368932962418,5.32544374465942,0.0,0.14406281709671,3.58146524429321,0.0,0.0,-0.0693128257989883,2.12570738792419,721.189575195312,0.117851130664349,6.0,-0.00612780265510082,2.0,0.0,0.0,736.148559570312,0.0,808.208618164062,0.0,1.0,220.0,810.279907226562,0.0,1.02022004127502,0.0,697.434143066406,0.0,1.44280898571014,1.0,0.0,9.11574077606201,0.0,1.65829122066498,116.0,0.0,0.0,0.0,5.65990447998047,1.0,0.0,0.577858865261078,1.0,0.0,3.90123462677002
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,1.88988161087036,0.0383675172924995,2.66484522819519,0.0,3.16128253936768,18.1103668212891,1.60000002384186,4.0,6.35979080200195,2.92824816703796,2.42342233657837,10.3738040924072,7.77664518356323,1015.09997558594,1.3601850271225,10.9928312301636,0.0,31.6839733123779,0.729861319065094,7.02354145050049,0.0,27.7901458740234,0.832382380962372,0.331843882799149,5.75495624542236,45.7906455993652,4.68422794342041,46.8645324707031,0.5,3.88191843032837,1.06794381141663,21.043478012085,1.59969186782837,0.0,0.0,0.0134987309575081,55.2169647216797,7.92000007629395,1.0,0.0,0.463155657052994,0.253803461790085,0.0,71.5199966430664,-0.196247428655624,3.33808398246765,4.9886622428894,0.0,0.00787213258445263,0.5,3.0,5.0,0.0899641513824463,5.60793161392212,1227.88500976562,1.05515933036804,5.0,-0.0273882932960987,2.0,2.0,0.0,1451.73327636719,2.0,2089.86694335938,0.0,1.0,1042.0,2355.82861328125,0.0555555559694767,5.45274448394775,0.0,2339.4501953125,0.124002821743488,7.7232494354248,0.0,0.0,12.9179286956787,0.0,11.4156951904297,275.0,0.0,0.0,1.44224953651428,6.69856309890747,0.0,0.020833333954215,1.78220582008362,4.0,0.0,5.46984958648682
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,0.095069095492363,3.64608716964722,0.0,3.8926100730896,14.0436058044434,0.0,4.0,3.34162521362305,4.33341360092163,2.88878059387207,8.8760290145874,0.0,499.049987792969,1.95020616054535,8.93171310424805,0.0,57.5637664794922,1.02205514907837,6.13676261901855,0.0,29.7586860656738,0.674894511699677,0.878574252128601,5.08907318115234,65.800422668457,4.08747339248657,47.5173721313477,0.5,2.3177433013916,2.48497605323792,15.3900003433228,1.95164883136749,0.0,0.0,0.420848786830902,55.3243217468262,6.18549346923828,1.0,0.0,0.181655734777451,0.326477825641632,0.0,0.0,-0.0869998782873154,2.37293410301208,3.98615908622742,0.0,-0.0154476864263415,8.69190216064453,0.0,10.0,0.012772997841239,15.6241292953491,1673.93530273438,0.38490018248558,1.0,0.0449863858520985,0.0,0.0,5.0,1946.03723144531,8.0,2693.67822265625,0.0,0.0,678.0,2666.55395507812,0.16666667163372,3.20785856246948,0.0,2458.00244140625,0.262891709804535,5.42788887023926,0.0,0.0,13.3656196594238,0.0,7.53105354309082,290.0,0.0,0.0,0.0,7.34349346160889,0.0,0.0555555559694767,2.37673115730286,0.0,0.0,7.31953859329224
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.5,0.0994400382041931,2.54656839370728,0.0,3.21429538726807,11.9222850799561,1.34275674819946,2.0,3.14734530448914,2.71830129623413,2.48804807662964,7.43235731124878,2.87443280220032,601.059997558594,1.39613258838654,7.53001356124878,0.0,25.1711368560791,0.823575437068939,5.61856079101562,0.0,27.1703758239746,0.792617559432983,0.45406386256218,5.48128986358643,36.074161529541,3.3772406578064,41.2214813232422,0.428571432828903,2.36492729187012,0.855325043201447,12.4567470550537,1.37829053401947,0.0,0.0,0.0323152802884579,37.2580032348633,4.34911251068115,0.75,0.0,0.341001242399216,0.233161211013794,0.0,,-0.259424895048141,1.97523474693298,2.20415234565735,1.0,0.276938706636429,3.96540641784668,0.0,5.0,-0.261385858058929,6.01872634887695,1261.48596191406,0.530697226524353,2.0,0.0714824572205544,1.0,0.0,0.0,1496.51354980469,4.0,2227.17749023438,0.0,1.0,382.0,2239.96362304688,0.122617043554783,3.58151912689209,0.0,1770.99816894531,0.303125232458115,7.44410753250122,1.0,0.0,9.42581939697266,0.0,9.46625232696533,179.0,1.0,0.0,0.94494080543518,5.69731140136719,0.0,0.0520142391324043,1.65964698791504,3.0,0.0,4.71716976165771
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,1.62865054607391,0.598720610141754,2.40153884887695,1.0,4.76929140090942,18.7338409423828,4.95191383361816,3.0,5.31624794006348,2.70212411880493,3.09532594680786,12.3750476837158,6.24484920501709,2266.03002929688,2.11736416816711,11.7762222290039,0.0,28.3234062194824,0.959482610225677,8.62395191192627,0.0,29.6604595184326,0.636061012744904,0.458404421806335,7.03526210784912,40.0991134643555,5.55336618423462,37.6530113220215,0.466666668653488,3.16624927520752,1.68096351623535,20.7270412445068,2.08709526062012,0.0,0.0,0.16666667163372,36.9851036071777,9.0,0.875,0.0,0.394652277231216,0.193447262048721,0.200000002980232,35.5299987792969,-0.227085039019585,2.38108277320862,5.51770114898682,1.0,0.0654188469052315,13.4274263381958,0.0,12.0,-0.0492792539298534,16.5227203369141,1597.27319335938,0.282117545604706,5.0,-0.0530009195208549,0.0,0.0,0.0,1850.11791992188,9.0,2330.04858398438,0.496193736791611,0.0,1945.0,2140.37939453125,1.1257266998291,3.77821469306946,2.0,1986.35803222656,1.37706232070923,5.5912127494812,2.0,0.0,15.8600549697876,0.0,7.23982620239258,644.0,0.0,0.407229274511337,0.0,9.0121431350708,0.0,0.572006940841675,2.22246408462524,1.0,0.534522473812103,7.73906850814819
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.0,0.0905647873878479,0.637202382087708,0.0,1.9336199760437,9.96625518798828,0.534522473812103,2.0,2.67269611358643,0.604162633419037,1.29321253299713,6.79202508926392,0.970983564853668,494.049987792969,0.795491576194763,5.89116859436035,0.0,16.6289024353027,0.39181986451149,4.77128791809082,0.0,16.99338722229,0.892311334609985,0.223214328289032,3.78574156761169,23.626106262207,2.86263370513916,19.491943359375,0.5,1.83369731903076,0.249712124466896,10.5155553817749,1.34748339653015,1.0,0.0,0.0,15.878604888916,4.67999982833862,1.0,1.5,0.402431428432465,0.020833333954215,0.0,,-0.397355079650879,0.826132595539093,2.53439998626709,0.0,0.360863924026489,3.96540641784668,0.0,6.0,-0.295625060796738,5.61932992935181,733.778747558594,0.0833333358168602,0.0,0.218632310628891,0.0,0.0,0.0,842.078369140625,4.0,1135.83813476562,0.096225045621395,0.0,314.0,912.434448242188,0.287457466125488,1.70845210552216,1.0,655.700012207031,0.397697448730469,2.593590259552,1.0,0.0,7.6894268989563,1.0,3.10000276565552,185.0,2.0,0.0360843911767006,0.0,4.22248554229736,0.0,0.0855818763375282,0.483388423919678,0.0,0.5,2.85259318351746
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.200000002980232,0.0942388847470284,2.12365484237671,0.0,3.91054916381836,17.0351696014404,0.764521598815918,2.0,4.09288930892944,2.04141855239868,2.6632125377655,10.8136987686157,2.71335864067078,1094.10998535156,1.45293772220612,10.3543910980225,0.0,41.7383232116699,0.72405070066452,7.44093608856201,0.0,37.339729309082,0.603503525257111,0.344167679548264,6.60300874710083,50.3307647705078,4.18325662612915,57.7764625549316,0.5,2.72118449211121,0.887907803058624,19.3263893127441,1.4756852388382,1.0,0.0,0.0323152802884579,56.3707275390625,8.39273357391357,1.0,3.63872194290161,0.707091867923737,0.148494318127632,0.0,,-0.598640203475952,2.38962864875793,5.5,0.0,0.618896842002869,3.96540641784668,0.0,6.0,-0.718420326709747,5.2049355506897,1637.87683105469,0.367851138114929,2.0,0.61362761259079,0.0,0.0,1.0,1873.62878417969,4.0,2577.07470703125,0.0,0.0,1268.0,2492.36206054688,0.151374712586403,3.82744979858398,1.0,2231.55932617188,0.289266437292099,7.00676155090332,2.0,0.0,13.5314903259277,2.0,8.21118927001953,446.0,3.0,0.0,0.94494080543518,7.69405603408813,0.0,0.0486111119389534,1.56691825389862,2.0,0.412740916013718,5.84090280532837
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.0,0.0263114888221025,0.329024136066437,2.0,1.54028749465942,9.6817979812622,1.53778803348541,2.0,1.31037068367004,0.336629718542099,0.875606000423431,6.23638200759888,0.552604734897614,469.029998779297,0.562857329845428,5.13946437835693,0.0,15.3234071731567,0.239338234066963,3.87827062606812,0.0,14.3283681869507,0.560598909854889,0.0983586758375168,2.6167004108429,18.434928894043,2.04807662963867,17.6567363739014,0.444444447755814,1.20447516441345,0.199535593390465,11.0769233703613,0.514425337314606,1.0,0.0,0.0,12.9925518035889,5.671875,0.800000011920929,0.0,0.326969474554062,0.0138888889923692,0.0,46.5299987792969,-0.202349692583084,0.6910440325737,3.70370364189148,1.0,0.0776524692773819,5.03405094146729,0.0,5.0,-0.00718582887202501,8.10121250152588,577.852966308594,0.117851130664349,2.0,-0.00793563667684793,1.0,0.0,0.0,622.098754882812,4.0,752.699890136719,0.0,0.0,274.0,669.858520507812,0.0833333358168602,1.42846834659576,1.0,463.675109863281,0.131445854902267,1.67441380023956,1.0,0.0,7.48732471466064,0.0,2.04430079460144,172.0,0.0,0.0,0.16666667163372,4.19900417327881,0.0,0.0277777779847383,0.327908039093018,1.0,0.577350258827209,2.68279314041138
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.03999996185303,0.0,3.0,0.0,29.6403045654297,0.0,0.0,0.0,10.4369974136353,0.616935908794403,0.0,0.0,40.1453018188477,0.0,0.0,0.5,0.0,1.4578629732132,5.0,0.0,0.0,0.0,0.275510191917419,0.0,1.0,1.0,0.0,0.222923904657364,0.0,0.0,0.0,-0.173871904611588,2.0,,0.0,0.0624099485576153,0.0,1.0,0.0,0.0,0.0,198.49528503418,0.0,0.0,0.0,0.0,0.0,3.0,189.3271484375,0.0,190.608612060547,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.27964496612549,0.0,0.0,12.0,0.0,0.0,0.0,1.88982236385345,0.0,0.0,0.0,0.0,0.0,2.57142853736877
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,0.5,0.0263114888221025,0.559092283248901,0.0,1.80258059501648,12.3449354171753,1.40537643432617,2.0,1.19055080413818,0.601892173290253,0.967251718044281,7.30354881286621,1.65096366405487,489.059997558594,0.630167424678802,7.55258321762085,0.0,22.0005779266357,0.270296722650528,4.85074377059937,0.0,18.9083728790283,0.76752495765686,0.14745432138443,3.08958840370178,31.0507774353027,2.51276445388794,26.3179130554199,0.5,1.39882230758667,0.560337424278259,14.0625,1.07689714431763,1.0,0.0,0.0134987309575081,21.8196353912354,5.55765581130981,1.0,0.0,0.468754917383194,0.080435648560524,0.0,35.8300018310547,-0.378765612840652,2.283522605896,4.42361116409302,0.0,0.24727563560009,3.53277564048767,3.0,5.0,-0.0835680961608887,5.77497339248657,706.29638671875,0.668714940547943,1.0,-0.103376008570194,0.0,0.0,0.0,784.760131835938,4.0,1021.42913818359,0.0,1.0,457.0,933.098510742188,0.0833333358168602,3.39971566200256,0.0,731.449401855469,0.100592233240604,3.26556587219238,1.0,0.0,8.7849349975586,1.0,4.3537712097168,200.0,0.0,0.0,0.0,4.42716836929321,0.0,0.0277777779847383,0.73736035823822,0.0,0.0,3.35431790351868
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.409913837909698,0.0,2.75828766822815,5.0,5.16705656051636,10.1568546295166,4.15736055374146,0.0,0.0,2.76215481758118,3.89250564575195,6.1819806098938,0.0,805.049987792969,2.96262621879578,4.76776695251465,0.0,32.4548568725586,1.43813097476959,3.12132024765015,0.0,32.3120613098145,0.661527037620544,0.740656554698944,2.18566012382507,39.5359992980957,1.45710682868958,30.4156894683838,0.5,0.592830061912537,1.09599328041077,13.0,0.301776707172394,0.0,1.0,0.16778901219368,25.4972801208496,7.40816307067871,1.0,0.0,0.286580353975296,0.0,0.0,86.7099990844727,-0.242748066782951,0.926776707172394,6.12244892120361,0.0,0.2088283598423,2.89720273017883,0.0,0.0,-0.118126168847084,0.0,790.868957519531,0.0,6.0,-0.00190092669799924,2.0,0.0,0.0,822.57568359375,0.0,928.455749511719,0.0,0.0,276.0,893.053466796875,0.0,1.43566012382507,1.0,784.805786132812,0.0,2.17049503326416,0.0,0.0,10.4726762771606,0.0,2.00888347625732,138.0,0.0,0.0,0.0,7.33403301239014,2.0,0.0,1.8405876159668,1.0,0.5,6.33054780960083
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,0.0,0.162817075848579,1.69709599018097,2.0,3.23851728439331,12.7507123947144,0.0,3.0,5.67623996734619,1.81945860385895,2.42321848869324,8.60528469085693,0.0,594.059997558594,1.42742276191711,8.35424041748047,0.0,23.2730026245117,0.812174081802368,6.66306924819946,0.0,22.9904937744141,0.868324398994446,0.47149869799614,6.06377601623535,38.5317687988281,4.66369438171387,31.6523418426514,0.5,3.0883526802063,0.55030745267868,13.0050001144409,2.16496467590332,0.0,0.0,0.0119047621265054,31.0123291015625,4.83555555343628,1.0,0.0,0.61980938911438,0.104725830256939,0.5,,-0.47565495967865,1.94868838787079,2.40000009536743,0.0,0.274719446897507,4.87876176834106,2.0,5.0,-0.10408503562212,12.2839937210083,981.357421875,0.247193872928619,2.0,0.0108337011188269,0.0,0.0,0.0,1186.80590820312,3.0,1728.79443359375,0.201184466481209,0.0,555.0,1542.90002441406,0.493120849132538,3.24401473999023,2.0,1354.5654296875,0.789246201515198,5.9260950088501,0.0,0.0,9.32060432434082,0.0,8.07156562805176,246.0,1.0,0.10416666418314,0.0,5.5963716506958,0.0,0.145582914352417,1.15677285194397,0.0,0.0,4.34232664108276
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.646330416202545,0.0,1.08075726032257,0.0,2.13226652145386,8.19867038726807,0.0,0.0,0.0,0.594219148159027,1.02398812770844,4.53782272338867,1.19055080413818,271.059997558594,0.354670852422714,4.11573791503906,0.0,24.4615612030029,0.0,2.608154296875,0.0,24.2630100250244,0.678141891956329,0.0,1.5242737531662,26.8959255218506,0.577350258827209,20.346492767334,0.400000005960464,0.0,0.587174296379089,10.0,0.0,1.0,1.0,0.0612678863108158,15.4393062591553,4.0,0.666666686534882,0.0,0.417277187108994,0.0,0.0,94.0,-0.369916975498199,1.33502495288849,3.70247936248779,1.0,0.349547892808914,0.0,0.0,0.0,-0.282145082950592,0.0,367.042053222656,0.0,1.0,0.11801590025425,0.0,0.0,0.0,374.647430419922,0.0,444.134765625,0.0,0.0,122.0,382.892211914062,0.0,1.94841480255127,1.0,268.755554199219,0.0,2.64946508407593,1.0,0.0,7.10682487487793,1.0,1.86913502216339,70.0,0.0,0.0,0.25,4.25034856796265,1.0,0.0,1.01645171642303,1.0,0.70710676908493,3.18897604942322
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.0,0.0817336365580559,1.37565720081329,0.0,3.17750811576843,18.0685501098633,0.0,6.0,6.48384094238281,1.51420867443085,2.01516962051392,11.0912427902222,0.0,472.100006103516,1.30798602104187,11.3438882827759,0.0,40.4512176513672,0.613401293754578,7.9840874671936,0.0,31.2985782623291,0.83555680513382,0.331163734197617,6.15186405181885,51.6930084228516,5.14406204223633,52.8098297119141,0.5,3.12564563751221,0.727733850479126,20.3136005401611,2.19868588447571,1.0,0.0,0.0134987309575081,49.9362373352051,8.13148307800293,1.0,0.0,0.671149611473083,0.116858467459679,0.0,80.6699981689453,-0.316678464412689,3.05568814277649,5.25,1.0,0.0776693597435951,4.52188587188721,3.0,10.0,0.0330509319901466,14.4383792877197,1216.50219726562,0.878584921360016,1.0,-0.3865966796875,0.0,1.0,1.0,1424.49877929688,6.0,1982.07556152344,0.0,0.0,1421.0,2007.41613769531,0.136082768440247,5.11621618270874,1.0,1684.88427734375,0.276854544878006,6.55718564987183,1.0,0.0,12.2593088150024,0.0,9.29257202148438,465.0,0.0,0.0,1.62865054607391,6.53469562530518,0.0,0.0481125228106976,1.24337410926819,3.0,0.730296730995178,4.89344024658203
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,0.0675251036882401,0.765579283237457,0.0,2.14216327667236,10.6733617782593,1.07576775550842,1.0,3.14734530448914,0.857429087162018,1.42868208885193,7.30886173248291,1.01626551151276,519.030029296875,0.969816863536835,6.14849710464478,,16.9089260101318,0.464180260896683,5.12524175643921,,17.3286457061768,0.699252307415009,0.250395506620407,4.04780149459839,23.5455856323242,3.36411070823669,23.1587371826172,0.5,2.09264492988586,0.255252510309219,11.484375,1.38631558418274,1.0,,0.0,18.9928302764893,5.36507940292358,1.0,0.0,0.27905410528183,0.0410666055977345,0.0,41.8199996948242,-0.258491635322571,0.75809121131897,2.76543211936951,0.0,0.199997544288635,8.73702907562256,0.0,8.0,-0.0879223123192787,11.1401453018188,846.215026855469,0.136082768440247,0.0,0.00060497474623844,0.0,0.0,,968.264526367188,7.0,1294.69812011719,0.0,0.0,362.0,1243.97448730469,0.151374712586403,1.81439781188965,1.0,913.325561523438,0.251375645399094,2.83498930931091,1.0,0.0,8.3441276550293,1.0,3.97108125686646,194.0,0.0,0.0,0.0,4.62404251098633,,0.0518340393900871,0.570337891578674,0.0,0.5,3.08552765846252
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0363696478307247,0.188982233405113,0.0,0.985086858272552,5.11288404464722,0.0,1.0,0.0,0.145478591322899,0.560145676136017,3.3938467502594,0.0,102.01000213623,0.31843826174736,2.74318218231201,,14.7127532958984,0.0727392956614494,1.89384686946869,,8.95173740386963,0.436286270618439,0.0,1.30671286582947,11.9034748077393,0.901047587394714,8.90347480773926,0.25,0.20412415266037,0.188982233405113,5.14285707473755,0.0,,,0.0,2.95173740386963,2.34375,0.333333343267441,0.0,0.0253398139029741,0.0,0.0,0.0,-0.00822960771620274,0.288675129413605,1.5,0.0,-0.0041178073734045,6.08364343643188,,6.0,-0.000310150673612952,3.04182171821594,338.915740966797,0.0,0.0,-1.23409672596608e-05,0.0,,,351.276214599609,5.0,386.591156005859,0.0,,42.0,229.686569213867,0.102062076330185,0.40824830532074,,38.188850402832,0.102062076330185,0.433012694120407,0.0,0.0,4.5206446647644,,0.40824830532074,45.0,,0.0,0.0,2.4776303768158,,0.0320750139653683,0.218217894434929,,0.0,1.73200392723083
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,0.520020961761475,0.94347369670868,11.4271841049194,11.0,10.211859703064,19.3969764709473,7.54717350006104,0.0,7.27739477157593,16.3264007568359,8.7630443572998,12.7536916732788,6.02293872833252,4198.02978515625,7.03657674789429,12.7133007049561,0.0,29.3234062194824,5.27171230316162,10.8875417709351,0.0,30.9962768554688,0.866847097873688,4.11148309707642,9.24518871307373,49.1028366088867,7.76904773712158,54.328369140625,0.5,5.68195104598999,2.44885730743408,20.2800006866455,4.49253940582275,2.0,0.0,0.235702261328697,49.328369140625,7.35626983642578,1.0,0.0,0.267301738262177,1.02234101295471,0.0,57.5299987792969,-0.116824418306351,2.95213150978088,3.33615493774414,1.0,-0.0112868472933769,13.497633934021,0.0,0.0,-0.00525162275880575,25.3226547241211,2401.64306640625,1.02234101295471,3.0,-0.000274349440587685,12.0,0.0,0.0,2983.21728515625,0.0,4688.267578125,0.0833333358168602,0.0,1772.0,5092.56982421875,0.393634557723999,6.93012809753418,0.0,4363.2294921875,0.976046919822693,11.8592329025269,1.0,0.0,17.6223011016846,0.0,17.4724674224854,603.0,0.0,0.0833333358168602,0.409913837909698,11.6528759002686,0.0,0.393634557723999,6.48212814331055,1.0,0.0,11.2231683731079
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.200000002980232,0.145061954855919,1.67420542240143,3.0,4.47845315933228,19.2254047393799,2.77119731903076,4.0,3.24218940734863,1.77848434448242,2.99605178833008,13.1177234649658,2.05043816566467,1899.07995605469,1.93850481510162,11.202486038208,0.0,38.8905944824219,1.08461558818817,9.618745803833,0.0,34.6886711120605,0.855323314666748,0.601916432380676,7.59929370880127,48.3285636901855,5.8189582824707,50.1582832336426,0.466666668653488,3.78682804107666,0.675431251525879,21.7027339935303,2.50060105323792,0.0,0.0,0.0,45.8195114135742,10.6837606430054,0.875,0.0,0.705131709575653,0.0734880417585373,0.669432938098907,,-0.448169529438019,1.50066709518433,5.75778532028198,0.0,0.0666452944278717,12.3567848205566,0.0,11.0,0.138980746269226,16.3070964813232,1679.76818847656,0.303155303001404,3.0,-0.152998298406601,1.0,0.0,1.0,1934.95239257812,8.0,2607.95239257812,0.117851130664349,2.0,2067.0,2534.701171875,0.318041384220123,3.73083829879761,3.0,2282.53393554688,0.441747069358826,5.7233247756958,1.0,0.0,15.9787864685059,0.0,7.30600070953369,665.0,1.0,0.0645497217774391,0.0,8.90849208831787,0.0,0.114182732999325,1.32937717437744,1.0,0.908560276031494,6.35760688781738
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.25,0.0,2.579829454422,0.0,2.31156826019287,9.99156379699707,0.0,0.0,0.0,2.66908669471741,1.21872746944427,5.27602100372314,0.666666686534882,229.080001831055,0.538121998310089,5.44885015487671,0.0,43.8865509033203,0.0,3.95977830886841,0.0,26.7360820770264,0.530198156833649,0.0,1.90775752067566,56.8170166015625,0.61237245798111,51.2801818847656,0.400000005960464,0.0,2.16845107078552,12.0,0.0,1.0,1.0,0.447214275598526,41.0520553588867,3.80622839927673,0.666666686534882,0.0,0.704494714736938,0.377528458833694,0.5,65.5699996948242,-0.361801147460938,2.31294894218445,2.77777767181396,0.0,0.00805314723402262,0.0,0.0,0.0,-0.225631818175316,0.0,528.940979003906,0.709305644035339,2.0,0.352173954248428,0.0,0.0,3.0,579.542602539062,0.0,764.9052734375,0.0,0.0,185.0,659.521057128906,0.0,4.10631465911865,2.0,464.619964599609,0.0,5.50168991088867,0.0,0.0,8.82214546203613,0.0,5.88670253753662,86.0,0.0,0.0,0.333333343267441,4.27369785308838,0.0,0.0,2.17930173873901,1.0,1.63299322128296,4.76484298706055
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.090909093618393,0.12275443226099,1.13643515110016,3.0,3.08841872215271,15.2422761917114,2.31448364257812,2.0,4.17979383468628,1.28214597702026,2.01892852783203,10.16823387146,1.78482556343079,1344.06994628906,1.29169356822968,8.50371170043945,0.0,24.7633590698242,0.744679570198059,6.93421602249146,0.0,24.8240356445312,0.782184898853302,0.439144015312195,5.66351318359375,34.2592124938965,4.46563529968262,34.4853324890137,0.454545468091965,3.27417540550232,0.34454944729805,17.3553714752197,2.29967975616455,2.0,0.0,0.0,36.3665313720703,8.58501815795898,0.833333313465118,0.94494080543518,0.563475012779236,0.0646115019917488,0.0,,-0.564393401145935,1.10490465164185,4.48753452301025,0.0,0.566846787929535,5.97891187667847,0.0,6.0,-0.520853102207184,9.36579990386963,1243.20520019531,0.247525274753571,2.0,0.440394252538681,2.0,0.0,0.0,1436.88830566406,4.0,1978.05712890625,0.078567422926426,1.0,944.0,1958.98767089844,0.295360922813416,2.64256739616394,1.0,1813.93151855469,0.509192645549774,4.56873512268066,2.0,0.0,12.1523876190186,2.0,6.4831428527832,360.0,1.0,0.0322748608887196,0.16666667163372,6.85977077484131,0.0,0.095616765320301,0.781716525554657,0.0,0.577350258827209,4.55622959136963
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0,0.0383675172924995,1.60648703575134,4.0,3.12361669540405,17.7840919494629,1.78549027442932,4.0,3.53277564048767,2.05003142356873,2.28157877922058,10.6284465789795,0.777652323246002,790.109985351562,1.5752956867218,10.2648763656616,0.0,39.3967247009277,0.927684962749481,6.90275955200195,0.0,29.7418823242188,0.818180620670319,0.411104530096054,5.49538612365723,45.4100112915039,4.86656904220581,47.4729919433594,0.444444447755814,3.78215932846069,0.588813781738281,21.043478012085,2.03072142601013,0.0,0.0,0.0134987309575081,56.1204414367676,8.90909099578857,0.800000011920929,0.0,0.516446053981781,0.114049226045609,0.0,71.5199966430664,-0.220529720187187,2.72697305679321,5.5,0.0,-0.0224957801401615,4.84461307525635,3.0,5.0,0.163731664419174,8.86262512207031,1184.12048339844,0.851455628871918,5.0,-0.0129569862037897,1.0,2.0,1.0,1376.68359375,2.0,1908.01538085938,0.0,1.0,1082.0,2167.85717773438,0.0555555559694767,4.56718683242798,0.0,2153.13745117188,0.124002821743488,6.19432258605957,0.0,0.0,12.7255487442017,0.0,9.86476612091064,309.0,0.0,0.0,1.44224953651428,7.01411056518555,0.0,0.020833333954215,1.13761103153229,4.0,0.0,4.92907810211182
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.766309440135956,0.0745281279087067,0.882540822029114,0.0,1.88237142562866,7.72361469268799,2.44948983192444,4.0,3.30192732810974,1.17420744895935,0.982852399349213,4.60906076431274,5.42161178588867,439.010009765625,0.630813658237457,4.380539894104,0.0,10.3599882125854,0.205973982810974,3.42994904518127,0.0,10.1661853790283,0.509430050849915,0.0328614637255669,2.10210156440735,14.3323707580566,1.57683420181274,13.498556137085,0.400000005960464,0.601579308509827,0.516346037387848,8.10000038146973,0.111111111938953,0.0,0.0,0.0,6.33237028121948,2.93877553939819,0.666666686534882,0.0,0.0189050417393446,0.131445854902267,0.0,26.0200004577637,-0.00777870789170265,0.942809045314789,1.75,0.0,-0.00169519090559334,0.333333343267441,0.0,3.0,0.000671955232974142,5.65685415267944,575.280090332031,0.333333343267441,3.0,0.0014538960531354,0.0,0.0,0.0,632.276123046875,2.0,832.702697753906,0.0,0.0,111.0,699.80517578125,0.0555555559694767,2.15380668640137,0.0,288.913543701172,0.222222223877907,2.17273211479187,0.0,1.0,6.73205089569092,0.0,3.37359476089478,80.0,0.0,0.0,0.0,3.44337558746338,0.0,0.020833333954215,1.01162731647491,0.0,0.0,2.79305505752563
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.03999996185303,0.0,3.0,0.0,23.4295959472656,0.0,0.0,0.0,9.06704521179199,0.603134989738464,0.0,0.0,29.8908538818359,0.0,0.0,0.5,0.0,0.647939085960388,5.0,0.0,0.0,0.0,0.0918367356061935,0.0,1.0,1.0,0.0,0.274052321910858,0.0,0.0,0.0,-0.213030725717545,2.0,,0.0,0.0760045647621155,0.0,2.0,0.0,0.0,0.0,117.402870178223,0.0,0.0,0.0,0.0,0.0,2.0,110.674240112305,0.0,113.677749633789,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.52371573448181,0.0,0.0,12.0,0.0,0.0,0.0,1.51185786724091,0.0,0.0,0.0,0.0,0.0,1.57142853736877
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.0,0.100394360721111,2.47250819206238,0.0,4.08555698394775,15.5791397094727,0.0,5.0,3.5395290851593,3.08598327636719,2.80778479576111,10.6200456619263,0.0,834.049987792969,1.93493592739105,9.52598857879639,0.0,38.9199523925781,1.02913534641266,8.29075717926025,0.0,28.9003086090088,0.672070026397705,0.573522448539734,6.78583812713623,43.4955825805664,5.46850252151489,50.4159812927246,0.444444447755814,3.35092282295227,0.821686208248138,16.84375,2.2491466999054,1.0,0.0,0.0279508493840694,51.8389778137207,7.2664361000061,0.800000011920929,0.5,0.293274015188217,0.213764876127243,0.0,,-0.160541728138924,1.52712869644165,3.44047069549561,2.0,0.104362353682518,14.0052347183228,0.0,10.0,-0.178412735462189,18.0313930511475,1720.2841796875,0.688258171081543,0.0,0.157623410224915,0.0,0.0,2.0,2049.92797851562,11.0,2945.77465820312,0.0,0.0,942.0,3230.16455078125,0.268728733062744,4.19486522674561,0.0,2997.294921875,0.301031023263931,7.2463264465332,0.0,0.0,12.960280418396,0.0,10.7125568389893,333.0,0.0,0.0,0.0,7.36636352539062,0.0,0.0748005658388138,1.76092565059662,0.0,0.0,5.66793870925903
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.5,0.176137447357178,1.79290997982025,2.0,3.02722191810608,11.7591485977173,2.32680511474609,2.0,1.31037068367004,1.7035984992981,1.79151511192322,7.50483703613281,1.53261888027191,721.039978027344,1.13378620147705,7.3335337638855,0.0,25.6216793060303,0.570277631282806,5.99384927749634,0.0,20.5017585754395,0.647404074668884,0.344573110342026,4.12720775604248,31.2838649749756,3.02738237380981,32.6190643310547,0.5,1.78807926177979,1.33302557468414,12.4567470550537,1.10520613193512,0.0,0.0,0.176776692271233,19.72265625,4.7039999961853,1.0,0.0,0.305003017187119,0.190184742212296,0.0,,-0.0886966586112976,1.78617906570435,2.6514048576355,1.0,-0.0664209350943565,5.51854038238525,0.0,5.0,-0.0134287076070905,7.22055578231812,996.79443359375,0.603553414344788,4.0,0.0121469367295504,0.0,0.0,1.0,1148.994140625,4.0,1594.14123535156,0.0833333358168602,1.0,436.0,1359.8828125,0.392258912324905,3.78752446174622,1.0,913.11376953125,0.603056311607361,4.76312971115112,1.0,0.0,10.1212186813354,0.0,5.45409536361694,214.0,0.0,0.0322748608887196,0.0,5.56661176681519,0.0,0.128325432538986,1.69994032382965,1.0,0.333333343267441,4.99769687652588
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,0.755220532417297,3.90453624725342,5.0,6.15674209594727,18.1624069213867,1.49277532100677,4.0,13.5745048522949,4.88445854187012,4.78015518188477,12.4355611801147,1.60201346874237,2054.07006835938,3.37702131271362,12.3126316070557,0.0,30.9054145812988,2.20120310783386,10.5243587493896,0.0,33.0737266540527,0.806601583957672,1.32801043987274,9.19651889801025,49.426815032959,7.54474592208862,52.0220603942871,0.5,5.85086727142334,1.22196161746979,18.0555553436279,4.29583835601807,1.0,0.0,0.0,52.8895721435547,6.51878690719604,1.0,0.0,0.658609807491302,0.324476182460785,0.0,,-0.23750464618206,2.31368446350098,2.9512140750885,1.0,-0.124323338270187,6.56171941757202,1.0,6.0,-0.154291987419128,23.052490234375,1899.03576660156,0.810043215751648,3.0,0.286051571369171,6.0,0.0,0.0,2385.31518554688,2.0,3531.7734375,0.19245009124279,3.0,1537.0,3513.37939453125,0.747084856033325,5.76719188690186,0.0,3237.10498046875,1.42468857765198,9.28699684143066,2.0,0.0,14.6900577545166,0.0,13.8408708572388,534.0,0.0,0.149071201682091,0.94494080543518,9.27833366394043,0.0,0.483115047216415,2.77030611038208,2.0,0.0,8.09466457366943
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.333333343267441,0.181379377841949,1.92098355293274,0.0,3.7508020401001,13.2422761917114,4.42956924438477,2.0,2.94168281555176,2.28311467170715,2.5759642124176,9.2708568572998,2.74635624885559,1179.02001953125,1.72290027141571,8.07782554626465,0.0,19.7199764251709,0.924260079860687,7.23502588272095,0.0,22.0247287750244,0.861065924167633,0.5450399518013,5.8915319442749,30.3294811248779,4.67290782928467,29.9971122741699,0.5,2.86039996147156,0.534113764762878,13.9591836929321,2.04972124099731,0.0,0.0,0.0,26.3294811248779,6.18549346923828,1.0,0.0,0.121351160109043,0.166297644376755,0.0,,-0.0363325290381908,0.990399062633514,2.88000011444092,0.0,-0.0586581453680992,14.4383573532104,0.0,12.0,0.0335275791585445,14.3306255340576,1412.80847167969,0.40432870388031,0.0,0.00127324962522835,1.0,0.0,0.0,1666.41394042969,10.0,2350.83618164062,0.078567422926426,2.0,688.0,2253.35498046875,0.451980829238892,2.97240233421326,0.0,1887.90637207031,0.532351434230804,4.86047220230103,1.0,0.0,11.3226308822632,0.0,6.7983341217041,314.0,0.0,0.0333333350718021,0.0,6.55828380584717,0.0,0.164150029420853,1.39080572128296,0.0,0.0,4.87072896957397
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,0.0,0.0383675172924995,0.55855268239975,2.0,1.74266445636749,11.4222850799561,1.3731781244278,4.0,5.08567523956299,0.594223082065582,1.00013327598572,7.05774927139282,0.831968307495117,519.049987792969,0.605089843273163,6.16468095779419,0.0,18.8723449707031,0.284876465797424,4.96196317672729,0.0,16.9925518035889,0.807293593883514,0.115623779594898,3.26786708831787,23.7632961273193,2.48081135749817,26.5340423583984,0.444444447755814,1.48509001731873,0.310001134872437,13.0666666030884,0.747427940368652,3.0,0.0,0.0,20.0953884124756,5.91499996185303,0.800000011920929,0.0,0.463748753070831,0.0427564010024071,0.0,86.9899978637695,-0.204763993620872,1.06622350215912,3.5,1.0,0.0160555709153414,1.96925938129425,0.0,5.0,0.0289557874202728,7.43653535842896,671.811584472656,0.3900166451931,2.0,-0.219823092222214,1.0,0.0,0.0,746.199829101562,2.0,965.649047851562,0.0,0.0,384.0,932.915832519531,0.0555555559694767,2.64976906776428,1.0,672.465637207031,0.198741674423218,3.2784628868103,1.0,0.0,8.22705173492432,0.0,4.57675981521606,202.0,0.0,0.0,1.43247032165527,4.47955131530762,0.0,0.020833333954215,0.530334234237671,1.0,0.961124539375305,2.99902367591858
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.25,0.0237628296017647,1.89544641971588,0.0,4.15885210037231,12.1817979812622,1.46059346199036,2.0,0.333333343267441,1.34018862247467,1.84313929080963,7.50414896011353,0.755928933620453,436.079986572266,1.06243455410004,6.74671363830566,1.0,32.0105018615723,0.536446928977966,5.32280158996582,0.0,31.4600963592529,0.906171441078186,0.349500179290771,3.29462146759033,39.1643333435059,2.34263110160828,34.4845085144043,0.444444447755814,1.48297488689423,1.09271574020386,14.0625,0.919575989246368,0.0,1.0,0.111803397536278,26.6522636413574,6.07438039779663,0.800000011920929,0.0,0.471293717622757,0.0124225998297334,1.5,103.730003356934,-0.375673890113831,1.63090085983276,4.07679986953735,0.0,0.346277505159378,3.30192732810974,0.0,6.0,-0.249108284711838,5.65685415267944,693.707824707031,0.16666667163372,0.0,0.012201658450067,0.0,1.0,0.0,775.851684570312,4.0,1011.31475830078,0.0,0.0,473.0,941.282531738281,0.0833333358168602,3.17546796798706,3.0,714.598388671875,0.107038088142872,3.61139726638794,0.0,0.0,10.3642416000366,0.0,3.32441973686218,220.0,0.0,0.0,0.5,6.71707820892334,0.0,0.0277777779847383,1.95733618736267,2.0,0.825481832027435,5.80359888076782
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,0.25,0.0607335232198238,1.19445610046387,0.0,3.28975582122803,18.6125202178955,1.75902152061462,5.0,5.04042720794678,1.2579607963562,1.97649586200714,11.7017269134521,2.70717000961304,921.090026855469,1.22076666355133,11.3343372344971,0.0,40.6767501831055,0.569334506988525,8.49458789825439,0.0,32.3541069030762,0.903247237205505,0.319513887166977,5.88709020614624,51.8040962219238,4.77489423751831,52.85302734375,0.466666668653488,3.01083278656006,0.728827059268951,21.3017749786377,2.14702105522156,0.0,0.0,0.0134987309575081,43.4594535827637,9.27392292022705,0.875,0.0,0.934381783008575,0.0852368548512459,0.608220219612122,,-0.534161746501923,2.7923846244812,6.28231477737427,3.0,0.020424934104085,4.55375957489014,3.0,8.0,0.105499461293221,12.6744508743286,1248.28393554688,0.717530488967896,2.0,-0.0931133553385735,1.0,0.0,1.0,1423.228515625,6.0,1912.31396484375,0.0,0.0,1770.0,1889.39428710938,0.151374712586403,4.80073833465576,3.0,1575.09545898438,0.268025726079941,5.57482481002808,1.0,0.0,13.8894453048706,0.0,7.23939561843872,592.0,0.0,0.0,0.0,7.33368825912476,0.0,0.0464116781949997,1.1477210521698,1.0,0.825481832027435,5.27263355255127
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.111111111938953,0.0864933356642723,3.04640102386475,0.0,3.74773645401001,14.0330152511597,0.0,6.0,14.2036352157593,4.23468828201294,2.35550689697266,8.36147880554199,3.79042077064514,270.079986572266,1.4594361782074,7.36223173141479,0.0,51.9488906860352,0.593032777309418,6.68921136856079,0.0,27.7995014190674,0.887545466423035,0.230856388807297,4.97691059112549,44.4912033081055,3.45744776725769,75.1672744750977,0.444444447755814,1.65980064868927,0.775280058383942,16.0555553436279,0.983907520771027,0.0,0.0,0.0,89.1520309448242,6.43787002563477,0.800000011920929,0.0,0.691639840602875,0.323284298181534,0.142857149243355,52.5999984741211,-0.367120206356049,1.46342706680298,2.96296286582947,2.0,0.249956741929054,0.0,0.0,4.0,-0.36782830953598,0.0,1331.99060058594,0.635957181453705,0.0,-0.00243185204453766,0.0,0.0,4.0,1573.21215820312,0.0,2261.37133789062,0.0,0.0,555.0,2515.92846679688,0.0370370373129845,4.19927072525024,2.0,2003.64831542969,0.190914839506149,7.08951711654663,2.0,0.0,12.1685667037964,0.0,10.8117322921753,228.0,0.0,0.0,0.142857149243355,5.90078020095825,0.0,0.015625,2.17047929763794,2.0,1.06904494762421,4.50094985961914
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0,0.0284601077437401,0.444766581058502,1.0,1.50112199783325,8.26758480072021,0.0,2.0,1.31037068367004,0.391290724277496,0.832553684711456,5.23638200759888,0.0,374.029998779297,0.497930467128754,4.40548419952393,0.0,12.9089260101318,0.210006877779961,3.509202003479,0.0,11.8303689956665,0.902299582958221,0.0772735103964806,2.18823194503784,15.494553565979,1.62847018241882,15.0480194091797,0.428571432828903,0.95981514453888,0.262047737836838,9.09090900421143,0.396574229001999,2.0,0.0,0.0,9.32864665985107,4.13265323638916,0.75,0.0,0.177816107869148,0.0304290316998959,0.0,66.4800033569336,-0.0483549349009991,0.6910440325737,2.5,0.0,-0.0663744285702705,4.25141477584839,0.0,5.0,0.0383387245237827,8.42163562774658,525.560852050781,0.117851130664349,1.0,0.0194758679717779,1.0,0.0,0.0,572.273376464844,4.0,705.799255371094,0.0,0.0,160.0,605.302551269531,0.0833333358168602,1.49750399589539,0.0,343.897613525391,0.131445854902267,1.6887115240097,0.0,1.0,6.06563568115234,0.0,1.85322630405426,113.0,0.0,0.0,0.16666667163372,3.40834450721741,0.0,0.0277777779847383,0.466365814208984,0.0,0.0,2.3430323600769
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,0.0,0.067183643579483,0.771231472492218,2.0,2.63228487968445,11.5017890930176,0.0,3.0,2.70160007476807,0.882834792137146,1.72765398025513,8.43265342712402,0.0,817.02001953125,1.16826987266541,7.12720727920532,0.0,18.5489387512207,0.582435548305511,5.5771541595459,0.0,20.3283672332764,0.593897759914398,0.350567132234573,4.51613330841064,23.3283672332764,3.6579647064209,24.1028366088867,0.444444447755814,2.20410180091858,0.332278817892075,12.055401802063,1.59567737579346,0.0,0.0,0.0,21.3283672332764,5.76000022888184,0.800000011920929,0.0,0.332214176654816,0.0410666055977345,0.333333343267441,,-0.145065814256668,0.673540234565735,3.26326751708984,0.0,-0.0858616009354591,15.2205934524536,0.0,10.0,0.0801350101828575,15.0520544052124,991.711364746094,0.136082768440247,2.0,-0.00727491872385144,1.0,0.0,0.0,1143.8251953125,9.0,1430.64184570312,0.0,0.0,533.0,1411.93298339844,0.268728733062744,1.52501964569092,2.0,1191.47009277344,0.273001730442047,2.49691033363342,0.0,0.0,9.50421237945557,0.0,3.47511506080627,264.0,0.0,0.0,0.0,5.82170724868774,0.0,0.0839090570807457,0.569417059421539,0.0,0.0,4.12853097915649
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,0.0487034358084202,0.487679213285446,0.0,1.47363948822021,8.43072128295898,1.14471423625946,3.0,1.65096366405487,0.521502315998077,0.74143785238266,5.10906076431274,1.5,251.039993286133,0.479971617460251,4.7717170715332,0.0,13.2689142227173,0.19537553191185,3.58154726028442,0.0,12.439302444458,0.546959459781647,0.0402412042021751,2.19468545913696,17.1033935546875,1.74405467510223,16.159294128418,0.5,0.978095650672913,0.33947429060936,9.09090900421143,0.336287319660187,0.0,0.0,0.0,10.0207262039185,3.59999990463257,1.0,0.0,0.0742227435112,0.0605351217091084,0.0,60.1599998474121,-0.00237060966901481,0.971404492855072,2.21453285217285,0.0,-0.00794222764670849,1.65096366405487,0.0,5.0,-0.027372021228075,5.85380077362061,491.833587646484,0.333333343267441,1.0,-0.0208770800381899,0.0,1.0,0.0,544.82275390625,3.0,703.052307128906,0.0,0.0,152.0,592.896484375,0.0680413842201233,2.12630128860474,0.0,282.961791992188,0.175366476178169,2.02068448066711,0.0,1.0,6.07311105728149,0.0,2.72215032577515,99.0,0.0,0.0,0.5,3.11546421051025,0.0,0.0240562614053488,0.607304692268372,2.0,0.0,2.29800081253052
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.16666667163372,0.125403538346291,5.87103366851807,3.0,8.13221454620361,15.4578189849854,2.38558793067932,3.0,2.80396580696106,5.09421539306641,6.14553833007812,9.98731231689453,1.01104032993317,949.090026855469,3.69557547569275,9.06833457946777,1.0,50.0765380859375,2.51648759841919,7.04712724685669,0.0,44.4209365844727,0.803568422794342,1.58754360675812,6.02696800231934,62.4234161376953,4.14009380340576,55.4103469848633,0.454545468091965,3.02871799468994,2.61967253684998,17.3553714752197,1.9922411441803,0.0,1.0,0.335410207509995,56.2199554443359,7.51300716400146,0.833333313465118,0.0,0.636767864227295,0.0512124449014664,0.721124768257141,,-0.528520226478577,1.88998627662659,4.26035499572754,0.0,0.441799938678741,3.45315456390381,0.0,6.0,-0.365675359964371,7.79088926315308,1462.62158203125,0.219821989536285,4.0,0.293337136507034,0.0,0.0,1.0,1690.9580078125,3.0,2323.966796875,0.078567422926426,1.0,959.0,2239.22631835938,0.313275456428528,3.61860227584839,3.0,1893.27038574219,0.550597846508026,5.91107654571533,1.0,0.0,14.8586015701294,0.0,6.66923236846924,366.0,0.0,0.0228217728435993,0.0,10.9201641082764,1.0,0.0758629590272903,4.10390710830688,1.0,0.721124768257141,10.6649732589722
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.0,0.0263114888221025,0.332247048616409,0.0,1.28840231895447,8.26758480072021,0.894427180290222,2.0,1.31037068367004,0.298439592123032,0.715364038944244,5.23638200759888,0.908560276031494,251.029998779297,0.431162893772125,4.40548419952393,0.0,13.3234071731567,0.156356409192085,3.509202003479,0.0,12.3283681869507,0.910967469215393,0.0575368292629719,2.18823194503784,16.1028366088867,1.62847018241882,15.3246440887451,0.428571432828903,0.95981514453888,0.199535593390465,9.09090900421143,0.396574229001999,1.0,0.0,0.0,9.66045951843262,4.13265323638916,0.75,0.0,0.335326611995697,0.0138888889923692,0.0,46.5299987792969,-0.215966641902924,0.6910440325737,2.5,1.0,0.0962759256362915,3.30192732810974,0.0,5.0,-0.022533169016242,7.06555128097534,464.519683837891,0.117851130664349,0.0,-0.00159477663692087,0.0,0.0,0.0,506.556884765625,4.0,627.177734375,0.0,0.0,160.0,531.515747070312,0.0833333358168602,1.49750399589539,1.0,294.945861816406,0.131445854902267,1.6887115240097,1.0,0.0,6.07311105728149,0.0,1.85322630405426,113.0,0.0,0.0,0.16666667163372,3.1114706993103,0.0,0.0277777779847383,0.340111911296844,1.0,0.577350258827209,2.03845572471619
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,1.52814209461212,0.0252291187644005,4.13768196105957,1.0,5.10747289657593,16.75071144104,4.10280513763428,2.0,3.41702961921692,3.68111062049866,4.45813608169556,10.2706747055054,5.73078727722168,1654.06994628906,1.91632831096649,9.67797946929932,1.0,37.2360305786133,1.23023462295532,6.0515513420105,0.0,36.5895004272461,0.650916397571564,0.597000598907471,5.66686630249023,47.2756652832031,3.40310454368591,47.2210273742676,0.5,2.4150538444519,1.75362348556519,20.0454540252686,1.39842414855957,0.0,1.0,0.136930644512177,54.7822265625,9.33333301544189,1.0,0.0,0.571277439594269,0.0290384758263826,0.825481832027435,98.6900024414062,-0.418965280056,2.28172492980957,6.97887992858887,1.0,0.287029683589935,3.81983685493469,0.0,5.0,-0.253193527460098,7.22433853149414,1243.42431640625,0.164266422390938,6.0,0.173102453351021,2.0,0.0,0.0,1390.78112792969,4.0,1835.68225097656,0.0,0.0,1066.0,1875.07995605469,0.0833333358168602,3.07492995262146,3.0,1948.64868164062,0.107038088142872,5.92168998718262,1.0,0.0,15.370587348938,0.0,6.69739866256714,336.0,1.0,0.0,0.0,9.9287166595459,0.0,0.0277777779847383,2.24464058876038,1.0,0.825481832027435,8.37661075592041
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,2.81798768043518,0.0356932729482651,0.925720572471619,0.0,2.28188681602478,13.1627721786499,0.0,4.0,4.61053943634033,1.13728260993958,1.06164133548737,7.82427501678467,8.7578649520874,953.059997558594,0.74420577287674,7.52898454666138,0.0,19.9888896942139,0.418345719575882,5.67658662796021,0.0,19.6581287384033,0.815820693969727,0.165921494364738,3.46146535873413,28.3454780578613,2.94857883453369,29.6509590148926,0.5,1.95408260822296,0.811649680137634,15.0588235855103,1.06658256053925,0.0,0.0,0.0,23.3493118286133,6.25,1.0,0.5,0.538541257381439,0.160712629556656,0.0,,-0.533352255821228,1.66385459899902,4.0,1.0,0.569532632827759,0.0,0.0,1.0,-0.482667744159698,0.0,904.244812011719,0.63467675447464,2.0,0.33500662446022,0.0,0.0,0.0,1007.97808837891,0.0,1356.84362792969,0.0,2.0,518.0,1355.66052246094,0.0555555559694767,3.73761868476868,1.0,1087.04895019531,0.182469829916954,3.65201091766357,1.0,0.0,11.1053504943848,0.0,5.61052131652832,209.0,0.0,0.0,0.0,5.2428674697876,0.0,0.0125000001862645,1.23545789718628,1.0,0.5,4.19599342346191
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,0.0,0.0768247172236443,0.89466255903244,18.0,5.9690318107605,22.0288867950439,2.33638644218445,0.0,4.32963848114014,0.784355700016022,3.95050001144409,14.55774974823,0.244005858898163,4906.06005859375,2.46282744407654,11.4758338928223,0.0,34.6468124389648,1.52827513217926,8.67444324493408,0.0,32.6567344665527,0.935328483581543,0.962372779846191,5.97578382492065,39.7595710754395,3.97343325614929,40.8611717224121,0.5,2.51323699951172,0.434377789497375,28.033332824707,1.58533012866974,3.0,0.0,0.0,34.5377655029297,18.5599994659424,1.0,0.0,0.743053436279297,0.0723477751016617,0.25,,-0.245461076498032,1.08861255645752,13.9171600341797,1.0,-0.271552234888077,28.676248550415,0.0,0.0,0.193350970745087,9.97117710113525,1491.71130371094,0.310875236988068,3.0,-0.0558077432215214,20.0,0.0,0.0,1560.8828125,0.0,1762.59350585938,0.096225045621395,0.0,3915.0,1634.27465820312,0.248005643486977,2.53502583503723,2.0,1468.12524414062,0.302175432443619,3.32755064964294,1.0,0.0,19.1037082672119,0.0,3.77308320999146,1119.0,0.0,0.0555555559694767,1.18558597564697,12.3730545043945,0.0,0.0817654132843018,0.792209148406982,1.0,2.21305155754089,8.80599689483643
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.333333343267441,0.0652283281087875,0.65086829662323,0.0,1.38297247886658,7.72361469268799,0.666666686534882,2.0,0.5,0.472391486167908,0.65975022315979,4.6258978843689,2.14913988113403,234.050003051758,0.252809941768646,4.32162237167358,0.0,12.6289024353027,0.0864295363426208,3.38456106185913,0.0,12.1040439605713,0.815289437770844,0.0105409258976579,2.34356737136841,16.9895553588867,1.16404354572296,14.62965965271,0.400000005960464,0.566452920436859,0.306806236505508,8.10000038146973,0.111111111938953,0.0,0.0,0.0,9.60148525238037,2.93877553939819,0.666666686534882,0.0,0.240893259644508,0.0884900167584419,0.0,63.6399993896484,-0.136895745992661,0.897568464279175,1.55017304420471,3.0,-0.0305178519338369,0.0,0.0,0.0,0.0779091194272041,1.41421353816986,393.573913574219,0.350732952356339,1.0,-0.0146015724167228,0.0,1.0,0.0,440.985931396484,1.0,589.127807617188,0.096225045621395,0.0,112.0,414.143920898438,0.248005643486977,2.12537145614624,0.0,175.712432861328,0.318447262048721,2.80400538444519,0.0,0.0,5.73548746109009,0.0,2.82290863990784,75.0,0.0,0.0288675129413605,0.5,2.7536633014679,0.0,0.0706449747085571,0.681834280490875,2.0,0.0,1.97973811626434
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.598408460617065,0.0946034938097,2.41852307319641,1.0,3.85517859458923,10.8783149719238,1.31037068367004,0.0,4.94145393371582,3.20628142356873,1.92071497440338,6.48526954650879,4.97323322296143,779.049987792969,1.31177186965942,5.87138605117798,0.0,59.5270042419434,0.671682357788086,5.03568744659424,0.0,21.1477851867676,0.786262989044189,0.289488881826401,3.69638276100159,34.4887542724609,2.23277378082275,52.6884498596191,0.428571432828903,1.25990116596222,0.86154294013977,12.0714282989502,0.475017875432968,1.0,0.0,0.0,34.456485748291,4.67999982833862,0.75,0.0,0.38096958398819,0.310364365577698,0.0,52.5699996948242,-0.254723221063614,1.20311808586121,2.34319519996643,1.0,0.146929457783699,0.0,0.0,0.0,-0.106204174458981,1.76976454257965,965.32421875,0.468478739261627,3.0,0.000318187871016562,4.0,0.0,0.0,1099.42736816406,0.0,1504.51257324219,0.0,1.0,280.0,1525.52685546875,0.0453609228134155,3.13647961616516,0.0,1074.53637695312,0.207632824778557,4.97374963760376,1.0,0.0,10.2831439971924,0.0,6.69922828674316,142.0,1.0,0.0,0.25,5.80563545227051,0.0,0.0215165745466948,2.21879625320435,1.0,0.0,4.720055103302
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,0.5,2.62538146972656,14.1789312362671,0.0,9.6961727142334,22.1040840148926,2.15254831314087,3.0,8.14021778106689,19.6157245635986,5.17225170135498,14.0518970489502,3.86416602134705,1731.07995605469,4.03642845153809,13.9413976669312,0.0,205.715759277344,1.77733945846558,10.4274559020996,0.0,56.4373474121094,0.820843458175659,0.699114620685577,8.20736503601074,206.635040283203,6.45544815063477,207.410308837891,0.466666668653488,3.700514793396,8.88493728637695,24.638671875,2.50380349159241,0.0,0.0,2.35346102714539,100.689826965332,9.86805534362793,0.875,0.0,0.624286234378815,4.09521913528442,0.200000002980232,59.3199996948242,-0.28435018658638,3.61310958862305,5.88000011444092,1.0,-0.0436582155525684,12.5511426925659,0.0,11.0,0.150785148143768,16.7375469207764,2653.10034179688,0.89193731546402,3.0,-0.242783635854721,2.0,0.0,0.0,3128.6650390625,9.0,4120.80810546875,0.440455734729767,0.0,2661.0,3906.07202148438,1.27550840377808,6.02672100067139,2.0,3631.95825195312,1.82885372638702,8.49162292480469,1.0,0.0,22.5333557128906,0.0,12.0387439727783,736.0,0.0,0.407229274511337,0.0,12.4864091873169,0.0,1.22729647159576,13.1485500335693,1.0,0.534522473812103,15.6332731246948
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.0,0.0861476957798004,0.86939126253128,3.0,2.50796556472778,12.2507123947144,0.0,2.0,0.793700516223907,0.892299115657806,1.65632140636444,8.14786720275879,0.0,512.080017089844,1.06995296478271,7.44221210479736,0.0,28.0616321563721,0.524088442325592,5.36216163635254,0.0,22.748140335083,0.635951399803162,0.290251314640045,4.33270406723022,32.3524856567383,3.32797622680664,26.6171169281006,0.5,1.95979905128479,0.463307350873947,13.4320983886719,1.30622267723083,0.0,0.0,0.0,23.5227012634277,6.25,1.0,0.721124768257141,0.336277455091476,0.025000000372529,0.0,,-0.253738969564438,1.23438096046448,4.0,2.0,0.141891732811928,5.35114765167236,0.0,2.0,-0.153930246829987,7.33870029449463,928.491516113281,0.0833333358168602,3.0,0.237328395247459,0.0,1.0,1.0,1056.43591308594,3.0,1387.79858398438,0.117851130664349,1.0,559.0,1162.41748046875,0.25,1.95003366470337,0.0,957.51806640625,0.297409504652023,2.80908989906311,1.0,0.0,9.59261512756348,1.0,3.54708576202393,273.0,1.0,0.0500000007450581,0.5,5.33631658554077,0.0,0.0818719118833542,0.730402410030365,2.0,0.0,3.87221574783325
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,12.4850835800171,46.4662895202637,0.0,15.9948968887329,16.0773506164551,0.0,0.0,0.0,95.3409118652344,14.6378126144409,9.1160249710083,0.0,256.109985351562,13.1021499633789,11.7900638580322,0.0,105.840286254883,10.4271688461304,13.9834394454956,0.0,46.4691123962402,0.686536431312561,7.06581735610962,12.7873115539551,125.025894165039,11.3360023498535,277.422973632812,0.5,8.92353630065918,5.49936676025391,13.4399995803833,6.01158380508423,0.0,0.0,0.850397050380707,257.476348876953,2.22222232818604,1.0,0.0,0.537679433822632,7.32742929458618,0.0,0.0,0.0640422403812408,4.779700756073,0.473372787237167,0.0,-0.113140396773815,0.0,0.0,0.0,-0.516125321388245,0.0,3737.89013671875,5.76606512069702,0.0,0.098790593445301,2.0,0.0,11.0,5521.00732421875,0.0,10761.94140625,0.875347077846527,0.0,612.0,11185.0244140625,3.41489005088806,17.9416656494141,0.0,5540.1494140625,10.5035638809204,37.7298583984375,0.0,0.0,17.550178527832,0.0,74.986930847168,218.0,0.0,0.937809228897095,0.0,9.85243892669678,0.0,3.85983943939209,21.6349868774414,0.0,0.0,13.0620403289795
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.16666667163372,0.0750136449933052,2.76216554641724,3.0,5.09321546554565,14.4244394302368,2.46817970275879,1.0,0.333333343267441,2.30330276489258,3.88431334495544,9.66594505310059,0.63245552778244,1301.07995605469,1.76038193702698,8.35203170776367,1.0,35.1815376281738,1.07954955101013,6.38686609268188,0.0,36.3778915405273,0.807441234588623,0.621914625167847,5.5659065246582,46.0511436462402,3.55050802230835,41.8908805847168,0.454545468091965,2.33011746406555,1.1253889799118,16.3718814849854,1.62145793437958,0.0,1.0,0.111803397536278,42.8579940795898,7.85204076766968,0.833333313465118,0.5,0.564009070396423,0.0263523142784834,1.5,,-0.52638852596283,1.46423423290253,4.76470565795898,0.0,0.47345107793808,7.14792346954346,0.0,6.0,-0.378824293613434,5.09195375442505,1106.587890625,0.0833333358168602,4.0,0.213353931903839,0.0,0.0,0.0,1254.04626464844,5.0,1661.89782714844,0.117851130664349,1.0,876.0,1510.95178222656,0.253436774015427,2.63327765464783,3.0,1443.50720214844,0.244929805397987,4.59542989730835,0.0,0.0,13.3237657546997,0.0,4.79465436935425,352.0,2.0,0.0456435456871986,0.0,9.11863040924072,0.0,0.0735306888818741,1.77220225334167,0.0,0.0,6.98641395568848
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,0.0864933356642723,2.62753510475159,0.0,3.1923041343689,10.8783149719238,0.0,6.0,9.1254653930664,3.17249298095703,1.89992594718933,6.54011106491089,0.0,14.0600004196167,0.88941341638565,5.58067274093628,0.0,45.5709915161133,0.434356480836868,5.30288314819336,0.0,22.1393203735352,0.576616287231445,0.11242251843214,4.02093982696533,35.9462699890137,2.23224329948425,64.5110931396484,0.333333343267441,1.30823826789856,0.691946685314178,12.0714282989502,0.438459068536758,0.0,0.0,0.0,65.2825164794922,4.67999982833862,0.5,0.0,0.327585756778717,0.302450954914093,0.0,47.5800018310547,-0.0217668302357197,1.04196584224701,2.02040815353394,0.0,-0.0224696286022663,0.25,0.0,4.0,-0.168950691819191,5.24148273468018,1059.82678222656,0.536491930484772,0.0,0.0194336883723736,0.0,0.0,4.0,1238.884765625,0.0,1739.90417480469,0.0,0.0,272.0,1806.13317871094,0.0370370373129845,3.33378648757935,0.0,1119.21826171875,0.200526431202888,5.4429349899292,0.0,0.0,9.4300012588501,0.0,7.34114503860474,132.0,0.0,0.0,0.0,4.71500062942505,0.0,0.015625,1.95765221118927,0.0,0.0,3.74139356613159
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,2.27070951461792,0.0,1.64220476150513,1.0,2.13768196105957,11.1902341842651,1.57347917556763,0.0,0.333333343267441,1.80019319057465,1.41240847110748,6.41323232650757,2.98176050186157,779.049987792969,0.90626209974289,5.9423942565918,0.0,22.3966674804688,0.160761013627052,3.56673288345337,0.0,18.0557765960693,0.859492361545563,0.0836516320705414,2.04865097999573,21.3818340301514,1.37197804450989,22.5236263275146,0.5,0.794627845287323,1.36988174915314,14.0,0.377961158752441,1.0,0.0,0.25,23.3926792144775,6.47750854492188,1.0,0.333333343267441,0.290184408426285,0.237170830368996,0.0,79.4800033569336,-0.211660414934158,1.7990380525589,6.1875,0.0,0.0710713490843773,0.0,0.0,1.0,0.0193056203424931,1.0,809.082336425781,0.433012694120407,4.0,0.00876501575112343,0.0,0.0,0.0,842.775024414062,0.0,1037.52941894531,0.0,0.0,332.0,945.833984375,0.0,2.35468101501465,1.0,783.345153808594,0.0,2.44177794456482,2.0,0.0,10.1817407608032,2.0,2.54156088829041,159.0,0.0,0.0,0.0,5.69905614852905,1.0,0.0,1.29109275341034,0.0,0.5,4.68448734283447
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.0,0.135954141616821,7.29906415939331,1.0,8.07918643951416,15.5791397094727,3.1865541934967,4.0,1.53261888027191,8.26193523406982,5.93760204315186,10.5763349533081,1.26491105556488,1059.06005859375,4.09958267211914,9.77401638031006,0.0,30.5519638061523,2.79740881919861,8.1002082824707,0.0,31.7079105377197,,1.55802536010742,6.34225368499756,44.6260566711426,4.76872539520264,44.4106216430664,0.5,3.454585313797,2.40846300125122,16.84375,2.15388417243958,0.0,0.0,0.265165030956268,40.0688934326172,7.2664361000061,1.0,0.5,0.333167254924774,0.780330061912537,0.0,,-0.172647923231125,1.76291561126709,3.92561984062195,0.0,0.00860782526433468,14.3924131393433,2.0,0.0,0.000497816887218505,14.4207906723022,1262.48315429688,0.488641947507858,0.0,0.0127953626215458,12.0,0.0,0.0,1494.43286132812,10.0,2120.81225585938,0.144337564706802,0.0,1003.0,2137.22827148438,0.268728733062744,3.96077990531921,0.0,1984.61486816406,0.301031023263931,5.99977159500122,0.0,0.0,13.078179359436,0.0,8.01576519012451,357.0,0.0,0.0298142395913601,0.0,9.6303825378418,0.0,0.0766374096274376,5.32858180999756,0.0,0.0,9.57409572601318
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,2.47151970863342,17.654426574707,1.0,9.79196166992188,13.6712083816528,0.0,0.0,7.24288654327393,29.7396392822266,7.46047782897949,8.11393165588379,0.0,370.079986572266,5.9508228302002,8.97211360931396,0.0,79.7020263671875,4.23353624343872,9.32112979888916,0.0,35.613899230957,0.662005066871643,2.29388308525085,7.34281063079834,79.8440246582031,5.83734703063965,159.398941040039,0.333333343267441,4.10719728469849,2.99182367324829,13.0050001144409,2.28477692604065,0.0,0.0,0.324377715587616,124.881561279297,3.17896270751953,0.5,0.0,0.342368513345718,2.90385413169861,0.0,0.0,-0.0140093760564923,2.80291223526001,0.998959422111511,0.0,-0.11138341575861,0.0,0.0,2.0,-0.0686454325914383,3.14734530448914,2474.07348632812,2.54480147361755,0.0,-0.0426623672246933,4.0,0.0,8.0,3269.501953125,0.0,5767.56982421875,0.161900758743286,0.0,459.0,5729.45654296875,0.829890787601471,9.36445236206055,0.0,3299.20776367188,2.45943522453308,16.4300899505615,2.0,0.0,14.5876550674438,0.0,27.4662532806396,192.0,0.0,0.151484087109566,0.0,8.35483455657959,0.0,0.810432255268097,10.2446041107178,0.0,0.0,9.29447555541992
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,0.171335071325302,2.9832911491394,0.0,3.29388976097107,11.9222850799561,0.0,2.0,4.24264049530029,3.666170835495,2.54415130615234,7.39966535568237,0.0,201.070007324219,1.84061539173126,7.7590389251709,0.0,47.1749382019043,0.98825889825821,5.42431783676147,0.0,27.6350154876709,0.865123093128204,0.641666293144226,4.68657207489014,75.3890151977539,3.92355966567993,42.1041107177734,0.428571432828903,2.06961703300476,3.46349477767944,12.4567470550537,1.42892241477966,0.0,0.0,0.892755091190338,39.1493873596191,4.34911251068115,0.75,0.0,0.436678647994995,0.103087343275547,0.0,62.6800003051758,-0.261816471815109,2.35380864143372,2.48828125,2.0,0.110318750143051,3.96540641784668,0.0,4.0,0.0260087978094816,6.87156677246094,1365.7646484375,0.36982524394989,0.0,-0.228164657950401,0.0,0.0,3.0,1611.15539550781,4.0,2272.47412109375,0.0641500279307365,1.0,405.0,1974.83276367188,0.347716152667999,3.06982517242432,0.0,1635.98510742188,0.615596115589142,5.29395484924316,2.0,0.0,10.6995363235474,0.0,8.15641498565674,183.0,0.0,0.0279508493840694,0.25,6.04374742507935,1.0,0.117107070982456,1.9916273355484,2.0,0.0,7.10094261169434
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0.0360843911767006,0.153093114495277,5.0,1.4112309217453,5.11288404464722,0.0,0.0,0.0,0.144337564706802,0.946114242076874,3.3938467502594,0.0,247.009994506836,0.632392168045044,2.74318218231201,0.0,7.77446889877319,0.0721687823534012,1.89384686946869,0.0,7.33209180831909,0.316327929496765,0.0,1.30671286582947,8.66418361663818,0.901047587394714,5.66418409347534,0.25,0.20412415266037,0.102062076330185,5.14285707473755,0.0,0.0,0.0,0.0,1.33209192752838,2.34375,0.333333343267441,0.0,0.119860500097275,0.0,0.0,17.0699996948242,-0.0240863692015409,0.288675129413605,1.5,0.0,-0.0319590643048286,6.08364343643188,0.0,1.0,-0.00359773938544095,3.04182171821594,282.326141357422,0.0,0.0,-0.000287080794805661,5.0,0.0,0.0,292.196197509766,0.0,321.069000244141,0.0,0.0,42.0,188.0625,0.102062076330185,0.40824830532074,0.0,27.6939754486084,0.102062076330185,0.433012694120407,1.0,0.0,4.44378232955933,0.0,0.40824830532074,45.0,0.0,0.0,0.0,2.91123104095459,0.0,0.0883883461356163,0.144337564706802,1.0,0.0,2.09933519363403
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.0,0.0793963372707367,2.35777282714844,0.0,3.83358073234558,15.5791397094727,0.0,5.0,3.5395290851593,2.92925190925598,2.68179655075073,10.6200456619263,0.0,834.049987792969,1.79920256137848,9.52598857879639,0.0,32.7092437744141,0.89597338438034,8.29075717926025,0.0,27.5303554534912,0.682415127754211,0.503219425678253,6.78583812713623,40.7556800842285,5.46850252151489,47.6760749816895,0.444444447755814,3.35092282295227,0.695698022842407,16.84375,2.2491466999054,1.0,0.0,0.0279508493840694,50.4690246582031,7.2664361000061,0.800000011920929,0.5,0.331310391426086,0.213764876127243,0.0,,-0.172481164336205,1.52712869644165,3.44047069549561,2.0,0.098351038992405,14.0052347183228,1.0,10.0,-0.173962950706482,18.0313930511475,1600.22729492188,0.688258171081543,0.0,0.163497358560562,0.0,0.0,1.0,1915.55603027344,11.0,2764.69384765625,0.0,0.0,942.0,3048.32055664062,0.268728733062744,4.19486522674561,0.0,2821.05224609375,0.301031023263931,7.2463264465332,0.0,0.0,12.2043514251709,0.0,10.7125568389893,333.0,0.0,0.0,0.0,6.98839902877808,0.0,0.0748005658388138,1.61544716358185,0.0,0.0,5.23150253295898
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.0,0.101916909217834,2.21787714958191,5.0,3.99408674240112,16.8196258544922,1.98316872119904,4.0,3.51675915718079,2.13566446304321,3.08331823348999,11.0240755081177,0.705183923244476,1258.07995605469,1.4424055814743,9.5783109664917,0.0,48.767162322998,0.88371878862381,7.66892004013062,0.0,32.1809692382812,0.705152750015259,0.386247873306274,6.36976718902588,47.1983489990234,3.77246165275574,53.1175231933594,0.5,2.5493061542511,0.81125545501709,19.3263893127441,1.39521718025208,0.0,0.0,0.0,67.4676971435547,9.474609375,1.0,0.0,0.550151169300079,0.103894390165806,0.0,,-0.374109864234924,1.42194581031799,5.5,2.0,0.164148956537247,8.35640335083008,0.0,6.0,-0.0434444472193718,10.7220325469971,1555.30151367188,0.38490018248558,4.0,-0.139303356409073,1.0,0.0,3.0,1755.85192871094,2.0,2299.2158203125,0.144337564706802,2.0,1313.0,2208.0,0.138888895511627,3.31335735321045,1.0,1933.97277832031,0.337396234273911,5.36084032058716,1.0,0.0,14.9575386047363,0.0,6.31974506378174,455.0,1.0,0.0527046285569668,0.0,8.38922882080078,0.0,0.0471856482326984,1.40104818344116,1.0,0.200000002980232,6.21524238586426
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.16666667163372,0.0640665143728256,1.31220436096191,0.0,3.87170839309692,21.3467235565186,2.92087054252625,6.0,7.73351860046387,1.41808581352234,2.53530478477478,14.6557283401489,2.72532725334167,1531.07995605469,1.62496542930603,12.1293792724609,0.0,34.9523086547852,0.768447875976562,10.2691268920898,0.0,35.8197555541992,0.687534928321838,0.406992077827454,8.46829319000244,47.7287712097168,6.86257982254028,52.6426734924316,0.5,4.33945369720459,0.481433391571045,24.638671875,2.97925233840942,0.0,0.0,0.0,54.3018379211426,12.8888893127441,1.0,0.5,0.930115342140198,0.0668821558356285,1.0626585483551,103.559997558594,-0.572204411029816,1.41611611843109,6.99768590927124,4.0,0.297173351049423,12.8536071777344,0.0,11.0,-0.53482460975647,22.1577701568604,1742.06787109375,0.303155303001404,0.0,0.445042312145233,0.0,0.0,0.0,2007.32958984375,10.0,2689.95288085938,0.0,0.0,2630.0,2845.96215820312,0.25,3.66347503662109,4.0,2675.41528320312,0.34274035692215,6.07922649383545,2.0,0.0,16.233736038208,0.0,8.35843467712402,698.0,0.0,0.0,0.0,8.73488807678223,0.0,0.0722222253680229,1.00851500034332,1.0,0.918299555778503,5.7615385055542
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,1.5,0.100718222558498,2.46755790710449,2.0,3.90527963638306,15.6209554672241,3.14304852485657,3.0,3.87917613983154,2.84357643127441,2.54655718803406,9.78671264648438,3.50282764434814,1429.06005859375,1.54092633724213,9.75438213348389,0.0,38.2799415588379,0.964818298816681,7.19764614105225,0.0,27.4264812469482,0.829162299633026,0.519043564796448,5.26042699813843,42.0220375061035,3.72408008575439,42.4714469909668,0.444444447755814,2.64755797386169,2.02014660835266,17.3553714752197,1.60076749324799,1.0,0.0,0.288675129413605,45.2812843322754,7.05078125,0.800000011920929,0.5,0.286580473184586,0.291222631931305,0.0,,-0.148392304778099,2.52648544311523,4.48753452301025,0.0,-0.0119691276922822,4.30137777328491,0.0,7.0,0.024682080373168,11.1031303405762,1607.62927246094,0.753933906555176,3.0,-0.00077779171988368,1.0,0.0,2.0,1857.56323242188,3.0,2571.75561523438,0.144337564706802,1.0,897.0,2449.53588867188,0.151374712586403,4.34382247924805,0.0,2300.33618164062,0.291233360767365,5.48592615127563,1.0,0.0,13.9631786346436,0.0,7.53024482727051,318.0,2.0,0.0559016987681389,0.0,7.60892820358276,0.0,0.0520071126520634,2.17145109176636,0.0,0.0,7.01827144622803
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,0.0,0.0625963509082794,1.5317987203598,0.0,2.40994381904602,10.1712083816528,0.0,5.0,8.09800910949707,1.82233166694641,1.26207494735718,5.94726467132568,0.0,100.069999694824,0.694724321365356,5.69820785522461,0.0,38.4071731567383,0.287960469722748,4.73185920715332,0.0,20.017951965332,0.556543111801147,0.0782040655612946,3.12483382225037,33.4705390930176,2.13841938972473,50.5102043151855,0.333333343267441,1.10502922534943,0.58396053314209,11.0769233703613,0.431824386119843,1.0,0.0,0.0,40.6804885864258,4.02216053009033,0.5,0.0,0.413994669914246,0.19560481607914,0.0,,-0.145025447010994,1.28246867656708,2.08333325386047,2.0,-0.121415629982948,0.0,0.0,4.0,0.113941840827465,0.0,843.92041015625,0.572955191135406,0.0,-0.100691109895706,0.0,0.0,3.0,970.124877929688,0.0,1338.45849609375,0.0,0.0,226.0,1299.90417480469,0.0453609228134155,3.29137468338013,0.0,763.328063964844,0.207632824778557,4.43351984024048,1.0,1.0,8.28170585632324,0.0,6.28542757034302,119.0,0.0,0.0,0.5,4.11445999145508,0.0,0.0139754246920347,1.38045263290405,1.0,0.0,3.21195435523987
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,0.278502225875854,3.6075336933136,2.0,4.03246784210205,11.9222850799561,0.0,0.0,4.24264049530029,4.68471479415894,3.24216198921204,7.39966535568237,0.0,385.070007324219,2.48183035850525,7.7590389251709,0.0,47.1749382019043,1.46552443504333,5.42431783676147,0.0,27.6350154876709,0.860360383987427,0.995282053947449,4.68657207489014,75.3890151977539,3.92355966567993,42.1041107177734,0.428571432828903,2.06961703300476,3.56898164749146,12.4567470550537,1.42892241477966,0.0,0.0,0.892755091190338,39.1493873596191,4.34911251068115,0.75,0.0,0.43500217795372,0.149249538779259,0.0,62.6800003051758,-0.228622242808342,2.35380864143372,2.48828125,2.0,0.0984530672430992,3.96540641784668,0.0,2.0,-0.0228299684822559,6.87156677246094,1417.59130859375,0.36982524394989,0.0,-0.199142158031464,2.0,0.0,3.0,1673.32006835938,0.0,2364.078125,0.0641500279307365,1.0,405.0,2060.90991210938,0.347716152667999,3.06982517242432,0.0,1696.76635742188,0.615596115589142,5.29395484924316,2.0,0.0,11.1137495040894,0.0,8.15641498565674,183.0,0.0,0.0372678004205227,0.25,6.59340715408325,1.0,0.184332758188248,2.3341372013092,2.0,0.0,7.77732419967651
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.71771931648254,0.073350615799427,3.48615097999573,0.0,4.74245452880859,17.361442565918,7.90068483352661,6.0,8.03254318237305,3.88032364845276,2.97808885574341,10.6407718658447,11.8939819335938,2198.02001953125,1.95373404026031,10.6116304397583,0.0,24.5489387512207,1.36320388317108,8.33311748504639,0.0,24.6641845703125,0.706227779388428,0.610835075378418,6.25698852539062,37.328369140625,4.58818483352661,41.9925537109375,0.5,3.58888578414917,1.78978300094604,19.3263893127441,1.85453188419342,2.0,0.0,0.125,37.9925537109375,7.48611116409302,1.0,0.0,0.110232055187225,0.543033123016357,0.0,40.4599990844727,-0.0408682525157928,2.60959553718567,4.15879011154175,0.0,-0.00921308621764183,4.71541213989258,0.0,8.0,-0.00650922022759914,15.7778415679932,1735.5224609375,1.08662402629852,6.0,0.015094724483788,0.0,0.0,0.0,2033.29406738281,6.0,2923.74340820312,0.0,0.0,1156.0,3093.99829101562,0.136082768440247,5.83533191680908,0.0,2675.8642578125,0.282691568136215,8.01158237457275,0.0,0.0,15.0132293701172,0.0,10.1660957336426,372.0,0.0,0.0,0.100000001490116,8.31003284454346,0.0,0.0481125228106976,3.18396806716919,0.0,0.0,7.48159074783325
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,0.0,0.132100954651833,2.03839635848999,0.0,5.14262294769287,25.8192615509033,1.49184441566467,8.0,14.1615562438965,2.28320217132568,3.42178750038147,17.2780952453613,1.7211811542511,1876.11999511719,2.27375292778015,15.703540802002,0.0,43.2212219238281,1.21420633792877,13.1640119552612,0.0,43.8993301391602,0.863641321659088,0.70404839515686,10.7105731964111,62.2516403198242,8.7222671508789,70.2455520629883,0.5,6.16128015518188,0.811091959476471,28.994083404541,4.63225984573364,2.0,0.0,0.0,67.7951889038086,13.3752069473267,1.0,0.965489387512207,0.542315006256104,0.12332459539175,0.0,155.050003051758,-0.156027793884277,2.54052472114563,7.15856647491455,1.0,-0.0739272758364677,11.7611560821533,0.0,19.0,-0.0905019268393517,28.1874618530273,2217.7119140625,0.793623507022858,0.0,-0.0288224350661039,0.0,2.0,0.0,2629.61938476562,12.0,3707.36401367188,0.0,0.0,4182.0,3996.28662109375,0.280068963766098,6.22369956970215,1.0,3615.015625,0.517360031604767,9.09249496459961,1.0,0.0,18.5999393463135,3.0,12.8051338195801,943.0,0.0,0.0,1.85661208629608,10.2956247329712,0.0,0.097654014825821,1.63616645336151,4.0,0.686807036399841,7.36811017990112
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.0,0.086346834897995,2.57488942146301,6.0,4.1069598197937,14.5875759124756,2.09707522392273,3.0,1.65096366405487,2.90368175506592,3.06139326095581,9.54866027832031,0.482744693756104,1384.06005859375,1.8343311548233,8.61419105529785,0.0,37.2799415588379,1.2023104429245,6.65785646438599,0.0,26.4264812469482,0.823738873004913,0.63822990655899,5.59413719177246,39.1879425048828,3.60843563079834,39.9731712341309,0.444444447755814,2.58756160736084,0.931535124778748,16.3718814849854,1.48720228672028,1.0,0.0,0.0559016987681389,51.3306350708008,7.31985712051392,0.800000011920929,0.5,0.297450453042984,0.128973498940468,0.0,,-0.144292622804642,1.64893853664398,4.25,0.0,-0.0125471195206046,9.83856391906738,0.0,5.0,0.0031556102912873,8.78538227081299,1466.45727539062,0.308925569057465,2.0,0.00793385040014982,3.0,0.0,2.0,1690.47534179688,3.0,2329.2109375,0.144337564706802,1.0,790.0,2287.609375,0.170103460550308,3.22963523864746,0.0,2197.52783203125,0.22113448381424,5.72910070419312,0.0,0.0,13.136905670166,0.0,7.15706396102905,291.0,2.0,0.0559016987681389,0.0,7.6764702796936,0.0,0.0635847300291061,1.6217337846756,0.0,0.0,6.04389476776123
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.5,0.0500636547803879,1.46831023693085,0.0,2.11644005775452,9.35337162017822,2.72568082809448,3.0,1.65096366405487,1.72230970859528,1.15395152568817,5.40970230102539,2.63161587715149,493.019989013672,0.84147435426712,5.83056926727295,0.0,20.4872226715088,0.353064090013504,3.82292246818542,0.0,14.2838296890259,0.741685152053833,0.15523587167263,2.33410310745239,22.5676593780518,1.8916779756546,23.4996452331543,0.5,1.13111865520477,1.56154644489288,10.0833330154419,0.416503101587296,1.0,0.0,0.25,14.2355670928955,3.3950617313385,1.0,0.0,0.0887349471449852,0.292257726192474,0.0,20.2299995422363,-0.0199520103633404,1.98176753520966,2.49307489395142,0.0,-0.045547753572464,1.65096366405487,0.0,5.0,0.0203751716762781,5.85380077362061,761.038146972656,0.599679350852966,3.0,0.00658525573089719,0.0,0.0,1.0,853.201232910156,3.0,1161.56921386719,0.0,0.0,189.0,979.30615234375,0.0680413842201233,2.9506402015686,0.0,595.306640625,0.170103460550308,2.99169087409973,0.0,0.0,8.31315803527832,0.0,3.91468596458435,110.0,0.0,0.0,0.0,4.27858734130859,0.0,0.0240562614053488,1.60304808616638,0.0,0.0,4.32339096069336
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.111111111938953,0.0277777779847383,0.676681220531464,2.0,1.91775572299957,11.9662551879883,2.58189058303833,2.0,3.96540641784668,0.716039001941681,1.25680637359619,7.70190715789795,1.83659911155701,660.039978027344,0.739975929260254,6.14408445358276,,19.0978755950928,0.347360581159592,4.8246955871582,,17.9925518035889,0.728590309619904,0.168736919760704,3.94007611274719,23.5414905548096,2.69946551322937,25.3209190368652,0.444444447755814,1.52689099311829,0.227670907974243,14.0625,0.939217805862427,,,0.0,26.6492881774902,7.34999990463257,0.800000011920929,0.0,0.545748293399811,0.0448895953595638,0.200000002980232,52.5999984741211,-0.363224506378174,0.743570029735565,4.07679986953735,2.0,0.191436752676964,4.75757694244385,,4.0,-0.029384208843112,9.16719913482666,771.171447753906,0.248005643486977,4.0,-0.327122509479523,0.0,,,855.117126464844,4.0,1091.85131835938,0.0,0.0,446.0,1121.61254882812,0.0833333358168602,1.94548285007477,,968.364685058594,0.096225045621395,3.19577264785767,2.0,0.0,9.35660743713379,0.0,4.3730788230896,210.0,0.0,0.0,0.200000002980232,5.13541078567505,,0.0277777779847383,0.505391359329224,,1.26491105556488,2.98652410507202
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,0.0,0.0793735086917877,1.13314759731293,1.0,2.34347581863403,10.7151784896851,0.0,4.0,3.87917613983154,1.51129293441772,1.34579718112946,6.50290775299072,0.0,179.059997558594,0.911625981330872,6.1345329284668,0.0,39.4616661071777,0.406637728214264,4.30905485153198,0.0,21.1835803985596,0.782510221004486,0.13314488530159,2.90312910079956,33.1453514099121,2.36031723022461,42.568286895752,0.5,1.38072717189789,0.614465534687042,12.0714282989502,0.611921787261963,1.0,0.0,0.0,32.4479637145996,5.18559551239014,1.0,0.0,0.462374329566956,0.145718693733215,0.0,46.5299987792969,-0.165841609239578,1.28202176094055,3.59183669090271,1.0,-0.205116018652916,0.908560276031494,0.0,6.0,0.18231463432312,7.42111539840698,836.866333007812,0.284517794847488,1.0,-0.00785452965646982,0.0,0.0,3.0,937.42529296875,2.0,1227.66320800781,0.0,0.0,318.0,1117.76635742188,0.0555555559694767,2.33358860015869,1.0,712.489624023438,0.205950379371643,2.55570721626282,1.0,0.0,9.02719783782959,0.0,3.85326457023621,168.0,0.0,0.0,0.5,4.62962436676025,0.0,0.020833333954215,1.16525530815125,1.0,0.666666686534882,3.60075283050537
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,1.5,0.0,1.55622899532318,2.0,1.46155202388763,5.91421365737915,2.44948983192444,0.0,0.0,0.400891870260239,1.20267558097839,3.06066012382507,0.0,319.019989013672,0.0,3.31066012382507,0.0,15.0727415084839,0.0,1.0,0.0,8.6164779663086,0.66730785369873,0.0,0.75,10.1179227828979,0.0,6.44227266311646,0.5,0.0,2.20710682868958,7.0,0.0,0.0,0.0,0.5,8.85521221160889,2.34375,1.0,0.0,0.164992839097977,0.0,0.0,0.0,-0.106648869812489,1.56066012382507,6.0,0.0,-0.0220172274857759,1.0,0.0,0.0,0.0825010687112808,0.0,346.570983886719,0.0,2.0,-0.0363313965499401,0.0,0.0,1.0,337.362945556641,0.0,381.983642578125,0.0,0.0,46.0,188.636016845703,0.0,0.75,0.0,102.967315673828,0.0,1.0,0.0,0.0,6.25521373748779,0.0,0.25,38.0,0.0,0.0,0.0,3.92310404777527,0.0,0.0,1.06066012382507,0.0,0.0,4.54182052612305
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0,0.0428372696042061,0.541674971580505,0.0,1.6918066740036,9.8449354171753,0.854574024677277,2.0,2.40685200691223,0.525110840797424,0.975118100643158,6.09222412109375,1.70914804935455,328.040008544922,0.564120888710022,5.59480619430542,0.0,23.0361614227295,0.28332856297493,3.88818764686584,0.0,16.2801055908203,0.735978245735168,0.0945765152573586,2.57175087928772,23.6704959869385,1.87254202365875,21.7807807922363,0.428571432828903,1.10182154178619,0.427579373121262,11.0769233703613,0.553838074207306,1.0,0.0,0.0,16.8799991607666,5.02422142028809,0.75,0.0,0.38379779458046,0.0215165745466948,0.0,46.5299987792969,-0.153553768992424,1.0618349313736,3.70370364189148,1.0,-0.150664940476418,3.53277564048767,0.0,6.0,0.123567394912243,6.28519821166992,634.539489746094,0.235702261328697,1.0,0.0386367365717888,1.0,0.0,1.0,691.6591796875,4.0,857.682006835938,0.0,0.0,262.0,733.721923828125,0.0833333358168602,1.92735350131989,1.0,524.53466796875,0.142258897423744,1.82243645191193,1.0,0.0,7.78435516357422,0.0,2.34208154678345,144.0,0.0,0.0,0.5,4.12189674377441,0.0,0.0277777779847383,0.550152063369751,1.0,0.666666686534882,2.99212765693665
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.595275402069092,0.190714806318283,1.63325119018555,1.0,2.44751119613647,11.7591485977173,2.70229744911194,3.0,3.14734530448914,1.84952402114868,1.81172013282776,7.51596832275391,3.10280632972717,784.039978027344,1.22671377658844,7.43650150299072,,18.6833953857422,0.60541707277298,5.36593198776245,,18.9928302764893,0.624947071075439,0.323538035154343,4.44936418533325,29.2060451507568,3.6977527141571,25.2652988433838,0.5,2.29166650772095,1.09919619560242,12.4567470550537,1.52478992938995,,,0.144337564706802,21.6570148468018,4.7039999961853,1.0,0.0,0.422109037637711,0.0328614637255669,0.333333343267441,51.0499992370605,-0.309886932373047,1.96519804000854,2.83111119270325,0.0,0.124199606478214,3.14734530448914,,5.0,0.0409429334104061,6.85405731201172,902.191467285156,0.136082768440247,2.0,-0.165384143590927,1.0,0.0,,1052.16345214844,3.0,1517.44091796875,0.0833333358168602,0.0,425.0,1305.22058105469,0.341746121644974,2.73729491233826,,1047.15185546875,0.58547580242157,4.53355503082275,1.0,0.0,9.65008163452148,1.0,6.39498090744019,208.0,0.0,0.0360843911767006,0.0,5.16204738616943,,0.135100573301315,1.08976674079895,,0.63245552778244,4.39117097854614
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,0.5,0.0370370373129845,1.30304384231567,0.0,2.95353531837463,12.9578189849854,3.47665739059448,2.0,4.24264049530029,1.68163049221039,2.02678084373474,8.69837760925293,2.55577230453491,990.02001953125,1.42042076587677,7.4766640663147,0.0,19.1344566345215,0.662008166313171,6.04701137542725,0.0,19.8306484222412,0.681207716464996,0.376480937004089,4.72607946395874,26.0517425537109,3.88240218162537,27.660737991333,0.5,2.071697473526,0.540930271148682,14.4099721908569,1.43432748317719,0.0,0.0,0.0,27.9931087493896,6.96320009231567,1.0,0.0,0.207722350955009,0.113993309438229,0.0,20.3099994659424,-0.12873138487339,0.970227897167206,3.75,1.0,0.0487277060747147,13.9952611923218,0.0,10.0,-0.024456487968564,14.2708406448364,1192.95935058594,0.367711216211319,0.0,0.00293182791210711,0.0,0.0,0.0,1365.228515625,10.0,1817.49609375,0.0,1.0,575.0,1875.41162109375,0.20412415266037,2.47874140739441,0.0,1727.71813964844,0.117851130664349,3.66945195198059,1.0,0.0,10.7063150405884,0.0,5.67989349365234,231.0,0.0,0.0,0.0,6.00955057144165,0.0,0.0641500279307365,1.02157700061798,1.0,0.0,4.48704481124878
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,0.0226804614067078,0.439826399087906,1.0,1.40050220489502,7.39734125137329,1.46086823940277,1.0,0.5,0.377862244844437,0.985878348350525,4.7876935005188,1.15470051765442,439.010009765625,0.564235091209412,4.13358497619629,0.0,10.3599882125854,0.214650183916092,2.5294828414917,0.0,10.1661853790283,0.765105187892914,0.097739204764366,2.08950853347778,12.3323707580566,1.45456779003143,9.16618537902832,0.5,0.595522046089172,0.353553384542465,8.10000038146973,0.319035589694977,0.0,0.0,0.0,7.33237028121948,4.0,1.0,0.0,0.0299612805247307,0.0,0.0,26.0200004577637,-0.00714539038017392,0.61237245798111,3.11111116409302,0.0,-0.0102679599076509,7.73231601715088,0.0,5.0,0.0014676081482321,5.63817358016968,518.048767089844,0.0,1.0,0.000889695598743856,2.0,0.0,0.0,547.326354980469,5.0,637.277465820312,0.0,0.0,126.0,488.340484619141,0.102062076330185,0.642228543758392,0.0,331.228759765625,0.0721687823534012,1.04188847541809,0.0,1.0,6.24855852127075,0.0,1.09341299533844,92.0,0.0,0.0,0.0,3.58316898345947,0.0,0.0320750139653683,0.321975260972977,0.0,0.0,2.66700649261475
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,2.87451529502869,0.158098042011261,3.53364133834839,3.0,5.81564903259277,24.8551597595215,16.7392387390137,0.0,3.01175236701965,3.44261074066162,3.73140048980713,15.5625867843628,8.3827018737793,4569.02001953125,1.98293280601501,13.8665323257446,0.0,34.5489387512207,1.41013729572296,10.1511459350586,0.0,33.9962768554688,0.676844000816345,0.529545068740845,6.88434457778931,44.4386520385742,4.19538545608521,45.6604614257812,0.5,3.26522040367126,1.89205646514893,31.0303039550781,1.74521541595459,0.0,0.0,0.176776692271233,38.6641845703125,16.6316928863525,1.0,0.0,0.286501944065094,0.249318152666092,0.0,26.2999992370605,-0.205071851611137,2.74146008491516,13.0375738143921,1.0,0.116259053349495,19.1707859039307,0.0,12.0,-0.0611844472587109,18.6885356903076,2321.62646484375,0.534517824649811,7.0,0.00548312906175852,3.0,0.0,0.0,2520.07885742188,0.0,3157.11083984375,0.0,0.0,4618.0,3101.64038085938,0.0589255653321743,4.92043304443359,1.0,2660.9443359375,0.218443363904953,6.3897385597229,7.0,0.0,21.8660202026367,0.0,6.55721378326416,1141.0,0.0,0.0,0.0,11.7496709823608,0.0,0.0441941730678082,2.71184825897217,1.0,0.5,9.44122123718262
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0.182958841323853,1.45228886604309,0.0,2.35721158981323,8.76758480072021,0.0,2.0,2.38110160827637,1.43801152706146,1.71350407600403,5.61099052429199,0.0,192.050003051758,0.994844377040863,5.72479391098022,0.0,20.8111476898193,0.430215120315552,4.40215826034546,0.0,22.3943252563477,0.659144639968872,0.219275966286659,3.94350004196167,28.7728691101074,2.81080460548401,26.8850765228271,0.400000005960464,1.36740863323212,0.542526960372925,8.59171581268311,0.844240128993988,1.0,0.0,0.0323152802884579,17.5436458587646,2.75,0.666666686534882,0.0,0.272041648626328,0.11712346971035,0.0,71.620002746582,-0.165845021605492,1.54011297225952,1.33136093616486,1.0,0.149628207087517,3.96540641784668,0.0,5.0,-0.182315424084663,5.55315780639648,851.110656738281,0.428855359554291,0.0,0.0627093464136124,0.0,0.0,0.0,1011.07263183594,4.0,1511.94177246094,0.0680413842201233,0.0,170.0,1207.29064941406,0.383682519197464,2.80213809013367,0.0,650.422912597656,0.684640526771545,4.93283939361572,1.0,0.0,6.38743495941162,1.0,6.51542568206787,105.0,0.0,0.048472922295332,0.94494080543518,4.05389451980591,0.0,0.145005211234093,1.03281950950623,2.0,0.0,3.26986527442932
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.0,0.0661673992872238,1.27276432514191,0.0,2.08938550949097,10.0080718994141,0.447213590145111,4.0,6.08364343643188,1.48338282108307,1.39634561538696,6.07458591461182,1.61098504066467,205.050003051758,0.856650769710541,5.42538833618164,0.0,30.7489147186279,0.244910433888435,4.2009105682373,0.0,18.2318420410156,0.77512526512146,0.100036710500717,3.55964088439941,27.9097862243652,2.40202164649963,35.0153160095215,0.400000005960464,0.84684157371521,0.486501425504684,11.0769233703613,0.480059146881104,1.0,0.0,0.0,37.8123054504395,4.48148155212402,0.666666686534882,0.0,0.414149522781372,0.0984921529889107,0.0,46.5299987792969,-0.179846987128258,1.05193173885345,2.26843094825745,1.0,0.0126771638169885,1.0,0.0,5.0,-0.167819365859032,4.74510288238525,765.266784667969,0.331264495849609,0.0,0.161904260516167,0.0,0.0,2.0,872.808410644531,2.0,1178.14831542969,0.0,0.0,226.0,1164.56408691406,0.0555555559694767,2.37329196929932,1.0,794.781677246094,0.182469829916954,4.11451005935669,1.0,0.0,8.18619728088379,0.0,5.51226091384888,107.0,0.0,0.0,0.5,4.08468055725098,0.0,0.020833333954215,0.953509449958801,1.0,0.5,3.05700969696045
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,0.142857149243355,0.170400381088257,2.61138033866882,9.0,5.69771766662598,15.9493827819824,3.05166077613831,0.0,7.13593721389771,3.32676243782043,4.63077735900879,10.66823387146,2.15865564346313,2038.05004882812,3.5913724899292,8.8524751663208,0.0,30.8111476898193,1.98993325233459,7.11196231842041,0.0,28.0554981231689,0.747515738010406,1.34679663181305,6.21246337890625,35.8306770324707,4.68354272842407,39.6610488891602,0.5,3.1129903793335,0.628559231758118,18.3402652740479,2.0134174823761,0.0,0.0,0.0,42.7083549499512,9.33333301544189,1.0,0.0,0.385847330093384,0.141514807939529,0.0,,-0.0798235014081001,1.08251559734344,4.99671268463135,0.0,-0.050405390560627,8.3165111541748,0.0,3.0,-0.134456500411034,16.4871616363525,1601.94946289062,0.296023726463318,5.0,-0.0170368682593107,6.0,0.0,0.0,1829.66186523438,0.0,2444.97412109375,0.0,0.0,1086.0,2567.93286132812,0.157617628574371,2.68069767951965,1.0,2340.74169921875,0.234186708927155,4.97807788848877,4.0,0.0,14.4681510925293,0.0,6.81432247161865,403.0,1.0,0.0,0.25,9.57429885864258,1.0,0.212861090898514,1.58955371379852,2.0,0.400000005960464,7.28036165237427
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,0.01490711979568,0.088967464864254,0.0,0.6363884806633,5.98312759399414,0.0,2.0,0.333333343267441,0.0860826075077057,0.31819424033165,3.78769373893738,0.0,88.0400009155273,0.185819894075394,3.3650438785553,0.0,10.2689142227173,0.0298142395913601,2.30453038215637,0.0,9.35654258728027,0.529770731925964,0.0,1.4267463684082,12.4358568191528,1.30473780632019,9.10348606109619,0.400000005960464,0.333333343267441,0.115470051765442,6.125,0.0,2.0,0.0,0.0,2.66418385505676,2.51999998092651,0.666666686534882,1.0,0.198094815015793,0.0,0.0,,-0.0912953838706017,0.577350258827209,1.79999995231628,2.0,-0.0210751444101334,1.0,0.0,2.0,0.0631899237632751,2.82842707633972,256.398010253906,0.0,0.0,-0.0779722630977631,0.0,0.0,0.0,272.112457275391,2.0,321.285400390625,0.0,0.0,62.0,212.157257080078,0.0833333358168602,0.81649661064148,0.0,53.5209732055664,0.16666667163372,0.760079681873322,0.0,0.0,3.94355487823486,0.0,1.13807117938995,58.0,0.0,0.0,0.200000002980232,2.00511074066162,0.0,0.0166666675359011,0.118306443095207,0.0,0.0,1.24973106384277
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,1.17047572135925,0.108837112784386,2.10364699363708,1.0,2.76106548309326,11.7591485977173,5.01582050323486,3.0,3.30192732810974,2.38561940193176,2.21726036071777,7.51596832275391,4.5214262008667,985.02001953125,1.34949052333832,7.44143295288086,0.0,17.1344566345215,0.802255868911743,5.27386426925659,0.0,17.9965553283691,0.804174184799194,0.429923564195633,4.79595565795898,26.8272018432617,3.64696288108826,25.1627388000488,0.444444447755814,2.4912314414978,1.18406677246094,12.4567470550537,1.68680465221405,0.0,0.0,0.144337564706802,21.9965553283691,4.7039999961853,0.800000011920929,0.0,0.221784844994545,0.0625,0.0,,-0.0921007469296455,1.94968259334564,2.83111119270325,0.0,-0.0378637462854385,3.24283146858215,0.0,6.0,0.0082508884370327,9.20227718353271,1111.56408691406,0.164266422390938,5.0,-0.0330193378031254,0.0,0.0,0.0,1295.2197265625,3.0,1856.58715820312,0.0,0.0,425.0,1763.73461914062,0.116153903305531,2.73131132125854,1.0,1356.21643066406,0.347887694835663,4.94963073730469,1.0,0.0,10.4247560501099,1.0,6.79439353942871,223.0,0.0,0.0,0.0,5.76529026031494,0.0,0.0420984588563442,1.29027354717255,0.0,0.0,4.81444072723389
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,0.0,0.0933028012514114,1.81097424030304,1.0,3.57219219207764,14.9138488769531,0.783501863479614,2.0,3.92513632774353,1.92012345790863,2.26736545562744,9.34155368804932,1.22089838981628,776.080017089844,1.37162125110626,9.11740112304688,0.0,34.0733184814453,0.754760503768921,7.18844079971313,0.0,26.2200984954834,0.694987177848816,0.464842200279236,5.39546060562134,43.5361862182617,4.07628583908081,48.9999122619629,0.5,2.67729735374451,0.707448959350586,16.3718814849854,2.02689647674561,0.0,0.0,0.0134987309575081,40.5771141052246,6.40582704544067,1.0,0.333333343267441,0.594916343688965,0.168842926621437,0.0,,-0.272082686424255,2.36467933654785,3.62130188941956,1.0,-0.108447074890137,3.92513632774353,3.0,5.0,0.0903846770524979,8.69380855560303,1183.64111328125,0.786957681179047,2.0,-0.00165700307115912,2.0,0.0,1.0,1387.61462402344,4.0,1940.05639648438,0.0,1.0,797.0,1992.6435546875,0.138888895511627,4.44852209091187,0.0,1578.6201171875,0.272249013185501,6.05244159698486,1.0,0.0,11.2944574356079,0.0,7.99207496643066,317.0,2.0,0.0,0.0,6.34039735794067,0.0,0.0541300922632217,1.52401638031006,1.0,0.0,4.85109949111938
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.0,0.173508182168007,2.62685322761536,6.0,4.4887170791626,15.5791397094727,1.84706079959869,3.0,2.18224716186523,2.93938231468201,3.46676063537598,10.6269588470459,0.689297556877136,1563.06994628906,2.03283381462097,9.61647987365723,0.0,40.0544090270996,1.43963015079498,7.83062505722046,0.0,30.4227561950684,0.714452743530273,0.828609704971313,6.96333885192871,46.2907791137695,4.74748420715332,45.3567276000977,0.5,3.71878933906555,0.899398744106293,16.84375,2.51125693321228,0.0,0.0,0.0294627826660872,59.1927146911621,7.2664361000061,1.0,0.5,0.54921168088913,0.100940354168415,0.5,,-0.318835407495499,1.66026616096497,3.75308632850647,0.0,-0.0384028926491737,8.59684944152832,0.0,5.0,0.102309867739677,11.1509618759155,1584.39526367188,0.260110020637512,3.0,-0.000936301541514695,4.0,0.0,2.0,1869.89819335938,3.0,2677.78686523438,0.246399641036987,1.0,1000.0,2576.9951171875,0.373366594314575,3.5301513671875,2.0,2571.51806640625,0.523883938789368,6.55422782897949,0.0,0.0,14.0835390090942,0.0,8.4313440322876,354.0,2.0,0.0899223908782005,0.0,8.34843254089355,0.0,0.128707602620125,1.63130581378937,0.0,0.0,6.50120544433594
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.5,0.0907718539237976,1.91883623600006,0.0,3.66609668731689,16.3280620574951,2.46885371208191,4.0,3.91424512863159,2.21772146224976,2.33588099479675,10.335259437561,2.92173647880554,1059.05004882812,1.64509081840515,9.81021308898926,0.0,39.7489128112793,0.989488005638123,7.67780923843384,0.0,28.2318420410156,0.707413196563721,0.515265464782715,5.86328792572021,43.906063079834,4.49943161010742,48.3447151184082,0.5,3.01444935798645,1.05220520496368,18.3402652740479,1.9277560710907,1.0,0.0,0.0279508493840694,43.8848533630371,7.71349859237671,1.0,0.0,0.423472315073013,0.145252838730812,0.0,46.5299987792969,-0.185796201229095,2.07462286949158,4.30839014053345,1.0,-0.103609539568424,8.69190216064453,0.0,10.0,0.134018659591675,15.5898456573486,1536.28918457031,0.733301997184753,2.0,0.0234984494745731,1.0,0.0,2.0,1787.08056640625,8.0,2507.5107421875,0.0,0.0,993.0,2666.365234375,0.16666667163372,4.58840990066528,1.0,2432.45239257812,0.25,6.98256731033325,1.0,0.0,13.7276496887207,0.0,9.56938934326172,337.0,0.0,0.0,0.333333343267441,7.54888582229614,0.0,0.0555555559694767,1.61715066432953,1.0,0.81649661064148,6.05113124847412
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.451168537139893,0.0447789765894413,1.65428960323334,4.0,3.13706588745117,13.5436058044434,5.12322807312012,3.0,3.30192732810974,2.10011291503906,2.1685688495636,8.68860054016113,3.27953839302063,1138.0400390625,1.4793416261673,6.6829719543457,,27.6216793060303,0.801738023757935,5.77849531173706,,21.446569442749,0.773344218730927,0.354189842939377,4.55618572235107,26.8893165588379,3.67804598808289,35.5335540771484,0.428571432828903,2.2061812877655,0.403632521629333,16.0555553436279,1.09092390537262,,,0.0,36.8369598388672,8.22684288024902,0.75,0.0,0.433464467525482,0.088229551911354,0.0,29.5400009155273,-0.272866606712341,0.816229462623596,3.99583768844604,1.0,0.0924912318587303,6.41050004959106,,4.0,-0.09268007427454,11.7720756530762,1180.94067382812,0.252697080373764,3.0,0.0607315376400948,2.0,,,1337.33093261719,3.0,1782.46008300781,0.0,,569.0,2004.66821289062,0.0680413842201233,2.43504238128662,,1867.35388183594,0.135508760809898,4.17402601242065,1.0,0.0,11.9580812454224,0.0,6.2009449005127,199.0,0.0,0.0,0.0,6.6851634979248,,0.0240562614053488,1.07702970504761,,0.25,4.27240991592407
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.333333343267441,0.951298296451569,3.86199474334717,1.0,4.51534080505371,13.2925291061401,1.84957933425903,3.0,3.78929138183594,4.3005895614624,3.02415728569031,8.29334831237793,2.58640933036804,655.049987792969,1.74781429767609,8.84394073486328,0.0,35.3344345092773,1.05126416683197,7.66134548187256,0.0,25.0662136077881,0.818414568901062,0.541323840618134,6.22451829910278,41.242805480957,4.30947589874268,42.958797454834,0.428571432828903,2.95137143135071,1.73357236385345,13.0050001144409,1.57623195648193,0.0,0.0,0.176776692271233,43.4339790344238,3.76470589637756,0.75,0.0,0.344547629356384,0.511588871479034,0.0,,-0.163417145609856,2.44306230545044,1.59933364391327,2.0,0.133929923176765,1.79389321804047,0.0,6.0,-0.233697444200516,8.43566703796387,1334.72875976562,1.09219539165497,2.0,0.173172414302826,1.0,0.0,2.0,1662.33947753906,3.0,2409.38549804688,0.487938940525055,1.0,542.0,2202.01806640625,1.03428184986115,5.82714796066284,0.0,1665.06970214844,2.47626256942749,9.2583703994751,2.0,0.0,11.4706544876099,0.0,13.1276941299438,226.0,0.0,0.425698399543762,0.25,6.40211963653564,0.0,0.481943398714066,3.17748928070068,2.0,0.0,6.28722429275513
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,2.18948459625244,16.0753898620605,0.0,8.60579872131348,12.8009653091431,0.0,0.0,5.08567523956299,26.106128692627,6.59653854370117,7.70324802398682,0.0,304.070007324219,4.82770586013794,8.45464515686035,0.0,70.9892730712891,3.05369520187378,8.77745246887207,0.0,32.6621627807617,0.558619022369385,1.55455756187439,7.15872097015381,73.9405517578125,5.42301988601685,144.78271484375,0.5,3.6037712097168,2.70293641090393,12.055401802063,2.03003001213074,0.0,0.0,0.324377715587616,118.978088378906,2.93877553939819,1.0,0.0,0.302197933197021,2.69271945953369,0.0,0.0,-0.00938520021736622,2.61046195030212,0.900890529155731,0.0,-0.0841009095311165,1.0,0.0,4.0,-0.153267174959183,4.47979211807251,2293.88208007812,2.42120456695557,0.0,0.0142642995342612,2.0,0.0,7.0,3031.349609375,0.0,5338.248046875,0.179558381438255,0.0,388.0,5204.19580078125,0.786638617515564,8.76909351348877,0.0,2816.2841796875,2.36799788475037,15.9072532653809,2.0,0.0,13.3240051269531,0.0,26.2001781463623,166.0,0.0,0.137066692113876,0.0,7.55035066604614,0.0,0.685173511505127,9.21094512939453,0.0,0.0,8.28638744354248
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,0.0,0.0643754005432129,0.92309421300888,0.0,2.07590556144714,10.7151784896851,0.646330416202545,3.0,3.87917613983154,1.03878808021545,1.26468169689178,6.50290775299072,1.85053586959839,302.049987792969,0.750403881072998,6.11259078979492,0.0,31.7489147186279,0.359954923391342,4.42175436019897,0.0,19.2318420410156,0.953249633312225,0.132234662771225,2.827956199646,29.5739707946777,2.205730676651,31.6162414550781,0.5,1.2748931646347,0.582126975059509,12.0714282989502,0.5791956782341,1.0,0.0,0.0,27.5642414093018,5.18559551239014,1.0,0.0,0.414854943752289,0.0600924119353294,0.0,46.5299987792969,-0.15866807103157,1.26007962226868,3.59183669090271,1.0,-0.177628308534622,1.65096366405487,0.0,6.0,0.185659170150757,6.58555555343628,776.630920410156,0.353553384542465,1.0,-0.0368339642882347,1.0,0.0,2.0,861.397155761719,3.0,1109.24572753906,0.0,0.0,316.0,1002.97418212891,0.0680413842201233,2.51532387733459,1.0,695.629150390625,0.184195280075073,2.44182443618774,1.0,0.0,8.84089851379395,0.0,3.46788930892944,168.0,0.0,0.0,0.5,4.60551023483276,0.0,0.0240562614053488,0.849579513072968,1.0,0.666666686534882,3.51669716835022
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,0.0,0.0838525518774986,0.0,0.522910177707672,6.56891393661499,0.0,0.0,0.333333343267441,0.154426276683807,0.230205103754997,3.62589764595032,0.0,113.059997558594,0.211977556347847,3.3650438785553,0.0,21.6954574584961,0.0,1.32136726379395,2.0,11.3642997741699,0.445820510387421,0.0,0.666666686534882,17.5062026977539,0.666666686534882,9.94690418243408,0.400000005960464,0.0,0.335410207509995,8.0,0.0,0.0,0.0,0.0,7.67194080352783,3.9375,0.666666686534882,1.0,0.127752795815468,0.0,0.0,149.360000610352,-0.081574983894825,0.81649661064148,7.19999980926514,0.0,-0.00648657139390707,0.0,0.0,0.0,0.0625286996364594,0.0,463.039764404297,0.0,0.0,-0.0573898293077946,0.0,0.0,0.0,444.935516357422,0.0,444.795806884766,0.0,0.0,74.0,293.127532958984,0.0,0.577350258827209,0.0,228.941986083984,0.0,0.333333343267441,2.0,0.0,5.68328142166138,0.0,0.666666686534882,56.0,2.0,0.0,0.0,2.59164071083069,0.0,0.0,0.167705103754997,0.0,0.0,1.84164083003998
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,8.62070846557617,0.257648050785065,10.2175445556641,6.0,14.0400400161743,49.6367340087891,16.1263046264648,0.0,0.0,12.8930768966675,10.3356018066406,30.7581310272217,35.9142837524414,18210.1796875,6.7848014831543,29.67991065979,0.0,79.5259628295898,4.0680136680603,23.9019260406494,0.0,78.1329498291016,,2.3083975315094,19.3440189361572,120.710205078125,14.743631362915,148.128128051758,0.479999989271164,10.0000848770142,3.93277454376221,58.5696296691895,6.86442995071411,5.0,0.0,0.19832518696785,161.290588378906,25.0956726074219,0.923076927661896,0.0,2.41405749320984,0.69092470407486,4.57831048965454,,-1.02771043777466,7.14507865905762,14.5880489349365,2.0,-0.511655390262604,7.85652256011963,0.0,4.0,0.242509827017784,33.2530250549316,4781.43408203125,2.01844692230225,12.0,0.259362131357193,20.0,0.0,0.0,5630.22021484375,0.0,8122.3515625,0.0,1.0,20549.0,9444.3603515625,0.126311302185059,15.0467081069946,9.0,10029.58203125,0.620830178260803,24.0956211090088,3.0,0.0,41.5266075134277,0.0,35.5588073730469,2593.0,0.0,0.0,2.57018876075745,23.4467678070068,0.0,0.0729258581995964,7.03544282913208,3.0,7.85780143737793,19.9492092132568
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.0769230797886848,0.0215165745466948,0.451420277357101,4.0,2.08288264274597,13.3804693222046,2.83364534378052,2.0,2.40685200691223,0.458333313465118,1.1821516752243,8.6850700378418,1.29867160320282,919.049987792969,0.748760044574738,6.91388463973999,0.0,21.4578647613525,0.382964849472046,5.45201110839844,0.0,20.3249225616455,0.761473953723907,0.19477005302906,3.80665445327759,26.0400447845459,2.85095953941345,27.7602214813232,0.461538463830948,1.79790842533112,0.231216385960579,16.0555553436279,1.27131330966949,0.0,0.0,0.0,23.9298534393311,8.99173545837402,0.857142865657806,0.0,0.642045915126801,0.0246471762657166,0.142857149243355,,-0.395910680294037,0.804737865924835,5.68047332763672,3.0,0.0619498901069164,4.98904466629028,0.0,3.0,0.0142170591279864,9.0792064666748,817.49853515625,0.235702261328697,4.0,0.10186567902565,2.0,0.0,0.0,884.193603515625,3.0,1082.75354003906,0.0,0.0,721.0,1072.11938476562,0.0833333358168602,2.04044008255005,2.0,891.766784667969,0.096225045621395,2.58874797821045,2.0,0.0,10.6406850814819,0.0,3.03473854064941,336.0,0.0,0.0,0.142857149243355,5.98922491073608,0.0,0.0215165745466948,0.430390179157257,2.0,1.06904494762421,3.70395278930664
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.0,0.0930871739983559,0.734743475914001,1.0,1.93553447723389,10.1293916702271,0.0,0.0,4.38093566894531,0.678908050060272,1.18822312355042,6.70270872116089,0.0,547.059997558594,0.659703195095062,6.04317855834961,0.0,16.1599273681641,0.368951231241226,4.41835975646973,0.0,16.4956665039062,0.836702227592468,0.188490182161331,3.76251220703125,20.9632377624512,2.16770505905151,21.6589641571045,0.5,1.62332665920258,0.436728298664093,10.5155553817749,0.850607395172119,0.0,0.0,0.0,21.0708179473877,4.24489784240723,1.0,1.5,0.36295560002327,0.0448895953595638,0.0,,-0.150970920920372,1.0157356262207,2.53439998626709,1.0,0.119083762168884,0.819827675819397,0.0,0.0,-0.367018163204193,4.89979791641235,766.474060058594,0.19245009124279,1.0,0.246673852205276,3.0,0.0,0.0,889.276672363281,0.0,1091.3017578125,0.0,0.0,306.0,1053.43530273438,0.222222223877907,1.94976723194122,0.0,800.268310546875,0.344829142093658,3.41397762298584,2.0,1.0,7.6180419921875,1.0,3.68028807640076,178.0,2.0,0.0,0.0,4.55460119247437,0.0,0.0853830575942993,0.62560361623764,0.0,0.0,3.52444648742676
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,3.21792125701904,0.919857561588287,10.1143884658813,13.0,14.7712125778198,37.2664909362793,12.9379262924194,0.0,34.8324012756348,12.975754737854,12.1254825592041,24.9674968719482,21.8418560028076,13732.099609375,8.87255191802979,22.7149143218994,0.0,59.330207824707,6.41000366210938,19.882884979248,0.0,62.8120269775391,0.838832795619965,4.71031808853149,17.3329181671143,92.1873321533203,13.3954973220825,109.175727844238,0.5,10.2548580169678,2.58977150917053,41.6288070678711,7.71327543258667,0.0,0.0,0.0,117.448631286621,18.5077667236328,1.0,0.0,1.50054204463959,0.661710023880005,2.69164729118347,,-0.788875102996826,3.81543040275574,9.10374546051025,1.0,-0.119252011179924,13.6295986175537,0.0,1.0,0.304907441139221,47.6883773803711,4053.92041015625,1.08385252952576,5.0,-0.143466517329216,22.0,0.0,0.0,4873.24755859375,0.0,7144.12158203125,0.174792468547821,1.0,11085.0,7900.41064453125,0.562429130077362,9.6259937286377,7.0,8123.552734375,1.15940546989441,16.4267921447754,2.0,0.0,33.7061424255371,0.0,22.7113475799561,1859.0,0.0,0.174792468547821,0.16666667163372,20.9154663085938,0.0,0.498836576938629,6.30499792098999,2.0,1.70726346969604,17.816722869873
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,2.28942847251892,0.560620844364166,3.899409532547,0.0,5.60309886932373,18.9493827819824,4.30509662628174,3.0,4.77054214477539,2.8157069683075,3.1741464138031,12.2692050933838,4.86576175689697,1951.0400390625,1.51287472248077,11.8348093032837,0.0,28.6833953857422,0.737823605537415,9.63742923736572,0.0,29.8266448974609,0.530386328697205,0.480643481016159,7.50839185714722,42.5973892211914,5.05591869354248,42.3726615905762,0.461538463830948,2.95549368858337,2.06621527671814,20.7270412445068,2.33349704742432,0.0,0.0,0.288675129413605,40.4799346923828,8.16326522827148,0.857142865657806,0.0,0.502260327339172,1.00335776805878,0.200000002980232,59.3199996948242,-0.24014288187027,2.71531772613525,4.37950420379639,1.0,-0.0226655192673206,12.5511426925659,0.0,11.0,0.0870278626680374,15.3599691390991,1603.03796386719,1.13627588748932,4.0,-0.17551426589489,1.0,0.0,0.0,1894.60546875,9.0,2511.3779296875,0.910683631896973,0.0,1791.0,2329.46630859375,1.1217850446701,5.98103332519531,2.0,2065.29345703125,1.34208381175995,7.97088813781738,1.0,0.0,15.5228118896484,0.0,8.71452522277832,567.0,0.0,0.866025388240814,0.0,8.70123195648193,0.0,0.601240515708923,4.26772594451904,1.0,0.534522473812103,7.81001901626587
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,0.0665826052427292,0.971701979637146,0.0,1.7045065164566,7.56047773361206,0.0,3.0,2.38110160827637,0.813612163066864,1.08658933639526,4.75321865081787,0.0,79.0299987792969,0.433317959308624,3.95757436752319,0.0,25.7854957580566,0.216540738940239,3.25214004516602,0.0,14.0696601867676,0.664060056209564,0.0380355231463909,2.55553245544434,20.9731349945068,1.23876953125,25.0427951812744,0.400000005960464,0.652908384799957,0.389826834201813,8.10000038146973,0.19245009124279,0.0,0.0,0.0,24.8331432342529,3.40828394889832,0.666666686534882,0.0,0.156838670372963,0.0818317085504532,0.0,23.7900009155273,-0.0218074358999729,0.607487261295319,1.75,0.0,-0.0151198050007224,2.94168281555176,0.0,5.0,-0.108632676303387,6.4474196434021,588.423583984375,0.19245009124279,0.0,0.0678894370794296,0.0,0.0,2.0,652.109436035156,3.0,824.450744628906,0.0,0.0,112.0,703.993286132812,0.0680413842201233,1.53953051567078,0.0,316.796356201172,0.184195280075073,2.45907616615295,0.0,0.0,6.44705104827881,0.0,2.35705637931824,74.0,0.0,0.0,0.0,3.35151720046997,0.0,0.0240562614053488,0.75816535949707,0.0,0.0,2.52286243438721
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,2.54049110412598,16.9049129486084,1.0,9.41585636138916,13.0854215621948,0.0,0.0,7.38313722610474,28.0790271759033,7.61427307128906,8.27572727203369,0.0,535.059997558594,5.89081382751465,9.15251350402832,0.0,64.2765197753906,4.16053533554077,9.63646221160889,0.0,32.7104225158691,0.616876184940338,2.56172347068787,8.21460342407227,74.0370788574219,6.56834268569946,139.927490234375,0.333333343267441,4.79024696350098,2.75688409805298,11.7959184646606,3.16466569900513,0.0,0.0,0.324377715587616,113.313598632812,2.86127543449402,0.5,0.0,0.254131346940994,2.70829272270203,0.0,0.0,-0.00357348960824311,2.68646693229675,0.855424344539642,0.0,-0.103815689682961,1.88988161087036,0.0,4.0,-0.12751305103302,7.7707200050354,2413.42651367188,2.41360354423523,0.0,0.0828616917133331,2.0,0.0,6.0,3243.2490234375,0.0,5806.5712890625,0.279751896858215,0.0,448.0,5480.29931640625,0.970098853111267,9.02845096588135,0.0,3404.0166015625,2.74808025360107,16.5834712982178,2.0,0.0,13.4745693206787,0.0,27.8911323547363,198.0,0.0,0.230051502585411,0.0,8.04552745819092,0.0,0.845332324504852,9.48432064056396,0.0,0.0,8.9014196395874
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,0.280443072319031,2.09020113945007,0.0,4.03639268875122,10.4138488769531,1.31037068367004,3.0,5.77347040176392,2.26133227348328,3.20356154441833,7.22034692764282,1.62648916244507,319.049987792969,2.00973010063171,7.00652360916138,0.0,28.7499504089355,1.21293890476227,5.68994283676147,0.0,24.6759738922119,0.883607804775238,0.850699126720428,5.03026342391968,44.8041610717773,4.19219064712524,31.5877819061279,0.5,2.84533095359802,0.875813603401184,10.1730108261108,2.11367774009705,0.0,0.0,0.0,24.2846279144287,3.78559994697571,1.0,0.333333343267441,0.312437683343887,0.0916666686534882,0.0,,-0.164254426956177,1.24401688575745,1.8512396812439,2.0,-0.00729036005213857,1.65096366405487,0.0,5.0,-0.105811543762684,7.05972480773926,1284.7685546875,0.16666667163372,1.0,0.178751662373543,0.0,0.0,0.0,1541.76293945312,3.0,2214.49047851562,0.096225045621395,0.0,341.0,1876.92956542969,0.355904757976532,2.43835973739624,0.0,1328.30102539062,0.584163963794708,3.9429612159729,1.0,0.0,9.48421573638916,0.0,5.56265640258789,203.0,0.0,0.1875,0.0,6.03607511520386,2.0,0.280807912349701,1.4838535785675,1.0,0.0,5.46184968948364
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,4.03000020980835,0.0,1.73205077648163,0.0,98.2289352416992,0.0,0.0,0.0,16.2570877075195,0.515992939472198,0.0,0.0,83.5319900512695,0.0,0.0,0.5,0.0,2.5250928401947,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.113729648292065,0.0,0.0,0.0,-0.084744393825531,0.577350258827209,,0.0,0.0278795715421438,0.0,0.0,0.0,0.0,0.0,284.861633300781,0.0,0.0,0.0,0.0,0.0,1.0,242.417053222656,0.0,168.016525268555,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,9.0,0.0,0.0,0.0,2.92244052886963,0.0,0.0,0.0,0.0,0.0,4.79835081100464
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.595275402069092,0.0365953594446182,0.697168111801147,1.0,1.68543088436127,10.5520420074463,0.819827675819397,0.0,2.38110160827637,0.655602872371674,1.23819923400879,6.61339235305786,3.46729731559753,718.059997558594,0.682373344898224,5.96255350112915,0.0,23.5126934051514,0.463609933853149,3.63973236083984,0.0,17.6135902404785,0.866917252540588,0.144208952784538,3.40121817588806,25.9030170440674,2.16166663169861,21.7315120697021,0.5,1.70418262481689,0.533665716648102,12.0714282989502,0.670489072799683,0.0,0.0,0.0,25.4038944244385,5.77777767181396,1.0,4.0612621307373,0.360783010721207,0.0,0.0,,-0.337742358446121,1.10517168045044,4.3878116607666,0.0,0.359437346458435,0.0,0.0,0.0,-0.39618182182312,1.07456994056702,820.031860351562,0.0,4.0,0.28693875670433,1.0,0.0,1.0,895.083557128906,0.0,1123.84509277344,0.0,0.0,319.0,1023.17156982422,0.0680413842201233,1.30262875556946,0.0,886.213745117188,0.164266422390938,2.45553708076477,2.0,0.0,9.39012813568115,2.0,2.7310836315155,166.0,3.0,0.0,0.0,5.11545133590698,0.0,0.0180421955883503,0.485017627477646,0.0,0.0,3.60706901550293
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0833333358168602,0.054755475372076,3.58294439315796,0.0,3.88025116920471,15.4578189849854,2.95115184783936,4.0,3.34162521362305,4.0894718170166,2.91906452178955,9.9520378112793,1.8851683139801,949.049987792969,1.80698800086975,9.26991653442383,0.0,45.687198638916,0.958912312984467,6.95325899124146,0.0,29.1835803985596,0.67983466386795,0.684352219104767,5.71030807495117,61.3218421936035,4.30807209014893,45.0387916564941,0.5,2.70415639877319,2.2430944442749,17.3553714752197,2.21941924095154,0.0,0.0,0.420848786830902,56.085033416748,7.51300716400146,1.0,0.0,0.43133157491684,0.326477825641632,0.100000001490116,18.4599990844727,-0.241818204522133,2.20383214950562,4.48753452301025,0.0,-0.00276222778484225,8.69190216064453,0.0,10.0,0.0342177674174309,15.6241292953491,1633.5625,0.38490018248558,1.0,0.0553606562316418,0.0,0.0,3.0,1902.03674316406,8.0,2643.697265625,0.0,0.0,932.0,2704.96557617188,0.16666667163372,3.37696051597595,2.0,2513.65771484375,0.214076176285744,5.78261709213257,0.0,0.0,13.9143295288086,0.0,7.50969409942627,376.0,0.0,0.0,0.0,7.43434476852417,0.0,0.0555555559694767,2.23351287841797,0.0,0.0,6.88988399505615
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,3.18710446357727,17.6573753356934,1.0,10.0797109603882,13.5330152511597,0.0,0.0,12.9486093521118,29.6060199737549,8.34370040893555,8.77572727203369,0.0,619.070007324219,6.72481441497803,9.94612407684326,0.0,66.0509872436523,5.05574607849121,10.3291788101196,0.0,35.3746070861816,0.68558406829834,3.38407611846924,8.91876316070557,76.7012634277344,7.42002296447754,143.923767089844,0.333333343267441,5.76198387145996,2.91401886940002,11.6370506286621,4.07086277008057,0.0,0.0,0.324377715587616,115.977783203125,2.68698358535767,0.5,0.0,0.419459044933319,2.77244281768799,0.0,12.5299997329712,-0.074646882712841,2.89746475219727,0.79778391122818,0.0,-0.100369319319725,0.0,0.0,2.0,-0.0783612951636314,4.0,2440.63012695312,2.50705695152283,0.0,0.0778457894921303,4.0,0.0,6.0,3334.74438476562,0.0,5913.23291015625,0.319035589694977,0.0,520.0,5680.6748046875,1.53473019599915,9.5228672027588,1.0,3583.46484375,3.69101715087891,17.3216762542725,2.0,0.0,13.8828172683716,0.0,29.225736618042,228.0,0.0,0.275412440299988,0.0,8.51693153381348,0.0,1.21997487545013,9.88798713684082,0.0,0.0,9.5818338394165
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,1.5,0.0,1.55622899532318,2.0,1.46155202388763,5.91421365737915,2.44948983192444,0.0,0.0,0.400891870260239,1.20267558097839,3.06066012382507,0.0,319.019989013672,0.0,3.31066012382507,0.0,15.0727415084839,0.0,1.0,0.0,8.6164779663086,0.66730785369873,0.0,0.75,10.1179227828979,0.0,6.44227266311646,0.5,0.0,2.20710682868958,7.0,0.0,0.0,0.0,0.5,8.85521221160889,2.34375,1.0,0.0,0.164992839097977,0.0,0.0,0.0,-0.106648869812489,1.56066012382507,6.0,0.0,-0.0220172274857759,1.0,0.0,0.0,0.0825010687112808,0.0,346.570983886719,0.0,2.0,-0.0363313965499401,0.0,0.0,1.0,337.362945556641,0.0,381.983642578125,0.0,0.0,46.0,188.636016845703,0.0,0.75,0.0,102.967315673828,0.0,1.0,0.0,0.0,6.25521373748779,0.0,0.25,38.0,0.0,0.0,0.0,3.92310404777527,0.0,0.0,1.06066012382507,0.0,0.0,4.54182052612305
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,0.0,0.825392305850983,7.0,2.9258987903595,8.81155490875244,1.51917147636414,0.0,0.0,0.962945997714996,2.08011984825134,5.8425350189209,0.333333343267441,709.030029296875,1.43685436248779,4.51760244369507,0.0,19.2622108459473,0.983522832393646,3.44858479499817,0.0,16.1702175140381,0.731394648551941,0.418756365776062,2.5710232257843,21.2254848480225,1.70877695083618,20.8344020843506,0.428571432828903,1.19206821918488,0.223606795072556,10.0833330154419,0.485702246427536,0.0,0.0,0.0,14.5020313262939,5.61224508285522,0.75,0.0,0.208221346139908,0.0559016987681389,0.0,,-0.177005678415298,0.402368932962418,3.515625,0.0,0.144118443131447,8.68816184997559,0.0,0.0,-0.0687424167990685,2.55709981918335,784.076599121094,0.117851130664349,4.0,-0.00669821258634329,4.0,0.0,0.0,831.910400390625,0.0,961.127075195312,0.0,1.0,206.0,1049.89172363281,0.0,1.02022004127502,0.0,608.254516601562,0.0,1.37377345561981,1.0,0.0,8.529953956604,0.0,1.54044008255005,130.0,0.0,0.0,0.0,5.74569129943848,1.0,0.0,0.577858865261078,1.0,0.0,4.31544828414917
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,1.41252958774567,0.113803200423717,3.50545406341553,3.0,5.20592308044434,17.7422771453857,5.77135133743286,3.0,5.9316611289978,2.65460801124573,3.02591371536255,11.4840421676636,5.83828783035278,2257.06005859375,1.62491834163666,9.79503440856934,0.0,27.8178520202637,0.915609657764435,8.79161262512207,0.0,28.0445728302002,0.778353750705719,0.490573167800903,6.72612142562866,39.2625007629395,4.59790468215942,44.0101127624512,0.454545468091965,2.92516112327576,1.21936345100403,20.3136005401611,1.93724417686462,0.0,0.0,0.144337564706802,46.190746307373,9.08734703063965,0.833333313465118,0.333333343267441,0.602609217166901,0.237589150667191,0.57235711812973,,-0.282973170280457,1.83119428157806,4.60117721557617,1.0,0.0534510537981987,3.34538722038269,0.0,5.0,-0.342015713453293,9.95123195648193,1505.16125488281,0.46597146987915,4.0,0.544021427631378,4.0,0.0,0.0,1739.03552246094,3.0,2417.63452148438,0.117851130664349,0.0,1387.0,2426.97827148438,0.210300281643867,4.75842714309692,3.0,2149.87646484375,0.367546856403351,7.37516307830811,1.0,0.0,15.1410646438599,0.0,8.31999588012695,437.0,2.0,0.0481125228106976,0.0,8.41655445098877,0.0,0.0721687823534012,2.90659403800964,1.0,0.75,6.38476419448853
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.408528983592987,0.0730204954743385,2.58987092971802,6.0,5.01460123062134,17.2422771453857,4.23978900909424,0.0,6.38240623474121,2.71071481704712,3.84466648101807,11.027606010437,3.93523001670837,1895.06005859375,2.14187836647034,9.01656055450439,0.0,39.5239028930664,1.45473980903625,6.73872137069702,0.0,30.0072345733643,0.963180243968964,0.847343504428864,5.82631206512451,38.4522018432617,3.69288873672485,39.2750930786133,0.466666668653488,2.64937853813171,0.999350070953369,21.043478012085,1.58150470256805,0.0,0.0,0.0,45.6403388977051,11.5362663269043,0.875,0.0,0.419388145208359,0.0581814795732498,0.0,80.6999969482422,-0.0960025191307068,1.24198162555695,7.18367338180542,1.0,-0.0349220894277096,5.75488233566284,0.0,4.0,-0.184261217713356,13.1906394958496,1591.19213867188,0.212690398097038,5.0,0.00995975360274315,5.0,0.0,1.0,1750.13720703125,0.0,2210.35717773438,0.0,0.0,1350.0,2331.06860351562,0.0555555559694767,2.55430054664612,1.0,2223.56665039062,0.182469829916954,4.82684516906738,4.0,0.0,15.6354246139526,0.0,5.99905204772949,489.0,1.0,0.0,0.25,9.55563259124756,1.0,0.0360843911767006,1.61959934234619,2.0,0.400000005960464,7.57154893875122
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,1.13389337062836,0.0932705029845238,2.16108584403992,5.0,4.49201726913452,17.5791397094727,6.1673264503479,2.0,2.10257887840271,2.16405510902405,3.08753371238708,11.3971967697144,2.88597559928894,2049.05004882812,2.13424253463745,10.6070957183838,0.0,33.2256278991699,1.12639367580414,7.52967262268066,0.0,33.9975662231445,0.849436104297638,0.688834369182587,5.7846508026123,41.987621307373,4.62201595306396,42.4368362426758,0.5,2.99884748458862,1.65282416343689,20.3136005401611,2.08542537689209,0.0,0.0,0.25,40.8866729736328,9.62975788116455,1.0,0.0,0.485722661018372,0.277777791023254,0.965489387512207,63.9700012207031,-0.362083852291107,2.33649563789368,6.68244552612305,0.0,0.186341911554337,10.4750785827637,0.0,5.0,-0.0424199961125851,12.3311290740967,1590.98645019531,0.516346037387848,4.0,-0.119259305298328,6.0,0.0,0.0,1787.86242675781,4.0,2380.26635742188,0.0,0.0,1515.0,2302.57055664062,0.16666667163372,3.5387556552887,3.0,2025.26916503906,0.218443363904953,4.65104818344116,0.0,0.0,15.0770893096924,0.0,5.66813182830811,519.0,0.0,0.0,0.0,8.88961791992188,0.0,0.111111111938953,1.88816690444946,1.0,1.10520946979523,7.49029874801636
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.355689316987991,0.0788334086537361,3.54669260978699,2.0,5.73694658279419,16.3280620574951,3.3372859954834,3.0,7.13593721389771,3.33801746368408,4.12018251419067,10.3979959487915,3.42695283889771,1059.07995605469,1.95054578781128,9.54901599884033,1.0,45.3632659912109,1.23035418987274,7.71520471572876,0.0,40.1349906921387,0.895379424095154,0.727717161178589,6.36672449111938,55.0638046264648,4.37340593338013,61.4093551635742,0.454545468091965,3.2591712474823,1.42041003704071,18.3402652740479,2.07237887382507,0.0,1.0,0.111803397536278,52.1640510559082,7.71349859237671,0.833333313465118,0.0,0.690035998821259,0.147585853934288,1.85314404964447,,-0.507993102073669,2.05425262451172,4.30839014053345,1.0,0.295601844787598,2.67153358459473,0.0,6.0,-0.150184988975525,8.54165935516357,1349.99365234375,0.393802672624588,5.0,0.0664825364947319,0.0,0.0,1.0,1568.03271484375,3.0,2202.57666015625,0.0,0.0,1075.0,2285.8232421875,0.113402299582958,4.31266307830811,4.0,1905.16931152344,0.335741549730301,7.00342512130737,3.0,0.0,14.8877849578857,0.0,8.79353618621826,385.0,0.0,0.0,0.0,9.64937591552734,0.0,0.0368140190839767,2.48740100860596,1.0,0.759835660457611,7.67352199554443
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.200000002980232,0.107756264507771,1.17059195041656,1.0,3.52623510360718,17.8111896514893,2.34933185577393,2.0,6.3105092048645,1.23752963542938,2.28197979927063,12.0460453033447,2.53746485710144,1336.06994628906,1.45859563350677,10.8772125244141,0.0,36.9450874328613,0.694022119045258,8.72774028778076,0.0,32.2729339599609,0.893957853317261,0.396189570426941,6.977623462677,47.5447273254395,5.49824476242065,44.9360733032227,0.5,3.54464077949524,0.651771724224091,19.7530860900879,2.67821574211121,0.0,0.0,0.0,39.0352897644043,9.27392292022705,1.0,0.0,0.81884217262268,0.0348563715815544,1.18558597564697,70.7900009155273,-0.504295825958252,1.7057853937149,5.48960304260254,1.0,0.0549070164561272,5.89623022079468,0.0,10.0,0.113902553915977,15.9666213989258,1380.96459960938,0.25,3.0,-0.0925586894154549,1.0,0.0,1.0,1579.04309082031,4.0,2129.37841796875,0.096225045621395,0.0,1795.0,1959.07458496094,0.355498850345612,3.52281475067139,3.0,1648.33483886719,0.55313503742218,4.9271297454834,3.0,0.0,14.4482574462891,0.0,6.51821565628052,649.0,1.0,0.0228217728435993,0.0,8.0999402999878,0.0,0.0875032991170883,0.999328017234802,1.0,0.854574024677277,5.61385011672974
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,1.14471423625946,0.196149662137032,2.67976403236389,1.0,4.99063062667847,14.1125192642212,4.52629566192627,4.0,4.25141477584839,3.764084815979,3.50111675262451,9.66470336914062,3.70326042175293,1384.03002929688,2.78763628005981,8.77334213256836,0.0,26.847728729248,1.88708662986755,7.42314958572388,0.0,26.3366813659668,0.675817728042603,1.23440515995026,5.94272804260254,38.8424377441406,5.35469436645508,42.9835205078125,0.5,3.85489821434021,1.00248289108276,14.9173555374146,2.88574624061584,0.0,0.0,0.0,35.0064659118652,6.40582704544067,1.0,0.0,0.172241374850273,0.319504827260971,0.0,,-0.105069108307362,1.31061720848083,3.12244892120361,0.0,-0.0434490218758583,10.9025850296021,0.0,12.0,0.114865086972713,15.4046936035156,1767.25537109375,0.482896149158478,2.0,-0.0619923993945122,1.0,0.0,0.0,2106.3349609375,8.0,3012.64428710938,0.0,2.0,744.0,3159.61279296875,0.212027594447136,3.38791513442993,0.0,2657.23706054688,0.374451249837875,4.69767761230469,0.0,0.0,13.0224313735962,0.0,7.47892236709595,276.0,0.0,0.0,0.0,7.78111124038696,1.0,0.0897882133722305,2.30971956253052,0.0,0.0,6.54452657699585
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,1.07377099990845,0.174879387021065,3.29401206970215,3.0,6.05711126327515,23.5348052978516,8.65117359161377,10.0,21.5527992248535,4.55084323883057,4.57508230209351,15.9770956039429,10.6930046081543,3568.05004882812,3.44843506813049,14.0339326858521,0.0,36.043384552002,2.15418767929077,12.0767431259155,0.0,38.3251991271973,0.785512566566467,1.47931492328644,10.6349401473999,55.0962257385254,9.35653400421143,64.3180313110352,0.461538463830948,6.97695541381836,0.98686808347702,26.0740737915039,5.64126348495483,0.0,0.0,0.0,67.7602233886719,11.8231449127197,0.857142865657806,0.125,0.49361190199852,0.221201434731483,0.142857149243355,,-0.286703169345856,2.02921557426453,5.55555534362793,1.0,0.0766535773873329,10.734148979187,0.0,12.0,-0.0742662027478218,33.7646026611328,2615.98291015625,0.659648358821869,8.0,0.14710733294487,0.0,0.0,0.0,3158.73413085938,8.0,4672.23779296875,0.0,0.0,2882.0,5420.6611328125,0.239805370569229,5.43442344665527,2.0,5398.64599609375,0.583110213279724,9.21645927429199,1.0,0.0,20.0422172546387,0.0,15.0096607208252,698.0,2.0,0.0,0.0,11.686375617981,0.0,0.0841758325695992,2.23819994926453,1.0,0.534522473812103,8.31336688995361
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.949914276599884,0.0633399710059166,2.82376384735107,0.0,5.3755087852478,12.1817979812622,2.89319920539856,3.0,1.65096366405487,2.13525128364563,2.69900560379028,7.54215383529663,3.31403422355652,721.059997558594,1.41643667221069,6.54658079147339,1.0,36.2293281555176,0.955671787261963,5.4685206413269,0.0,33.5265502929688,0.916809499263763,0.682068347930908,3.59786796569824,40.7328796386719,2.32143664360046,38.8331260681152,0.444444447755814,1.56483840942383,1.30202662944794,14.0625,0.918375849723816,0.0,1.0,0.111803397536278,28.1595859527588,6.07438039779663,0.800000011920929,0.0,0.433395177125931,0.102062076330185,1.5,94.8899993896484,-0.390625298023224,1.53326976299286,3.76923084259033,0.0,0.355043709278107,1.65096366405487,0.0,5.0,-0.244541853666306,5.85380077362061,999.094360351562,0.117851130664349,1.0,0.0252142790704966,0.0,0.0,0.0,1106.96276855469,3.0,1447.74206542969,0.0,0.0,457.0,1386.08984375,0.0680413842201233,3.1469931602478,3.0,1044.61938476562,0.164266422390938,4.06688451766968,0.0,0.0,12.2479257583618,0.0,3.82047152519226,216.0,0.0,0.0,0.0,8.38210678100586,1.0,0.0240562614053488,2.65207195281982,0.0,0.0,7.03209018707275
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,0.00925925932824612,0.100116394460201,0.0,0.659336924552917,5.11288404464722,0.0,1.0,0.0,0.0185185186564922,0.358319312334061,3.4318516254425,0.0,79.0199966430664,0.084078885614872,2.55873084068298,0.0,8.54893779754639,0.0185185186564922,2.05209517478943,0.0,7.99627590179443,,0.0,1.41861128807068,9.32836818695068,0.492799282073975,5.10656118392944,0.5,0.20412415266037,0.0680413842201233,5.14285707473755,0.0,0.0,0.0,0.0,2.66418385505676,2.34375,1.0,0.0,0.315179973840714,0.0,0.0,30.2099990844727,-0.123790875077248,0.20412415266037,1.1851851940155,1.0,-0.113162949681282,3.30192732810974,0.0,0.0,0.13036136329174,2.82842707633972,216.849029541016,0.0,1.0,-0.0509975180029869,3.0,0.0,0.0,229.107192993164,3.0,260.798461914062,0.144337564706802,0.0,43.0,100.654312133789,0.102062076330185,0.492799282073975,0.0,39.8707580566406,0.102062076330185,0.594861328601837,0.0,0.0,3.62589764595032,0.0,0.20412415266037,44.0,0.0,0.039283711463213,0.0,1.91954565048218,0.0,0.0226804614067078,0.106345199048519,1.0,0.333333343267441,1.13327074050903
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,2.98768639564514,17.0198230743408,0.0,9.29954814910889,13.2485589981079,0.0,0.0,10.3828754425049,28.459321975708,7.39456701278687,8.20324802398682,0.0,370.079986572266,5.76122808456421,9.24182987213135,0.0,72.7637405395508,3.93559432029724,9.46549034118652,0.0,35.3263473510742,0.609761774539948,2.25379371643066,7.89039039611816,76.604736328125,6.4073224067688,151.378875732422,0.333333343267441,4.55419635772705,2.86007118225098,11.7959184646606,2.80892705917358,0.0,0.0,0.324377715587616,126.906349182129,2.72000002861023,0.5,0.0,0.476218432188034,2.7668342590332,0.0,,-0.0604964196681976,2.81774926185608,0.83044981956482,0.0,-0.0944367721676826,0.0,0.0,2.0,-0.0868241041898727,0.0,2325.69873046875,2.49078512191772,0.0,-0.169190511107445,4.0,0.0,7.0,3141.54858398438,0.0,5466.4765625,0.226050779223442,0.0,450.0,5422.49462890625,1.37237286567688,9.21731758117676,1.0,3179.0166015625,3.53014969825745,16.6110553741455,2.0,0.0,13.7322540283203,0.0,28.1779117584229,197.0,0.0,0.182427614927292,0.0,8.02175521850586,0.0,1.07180058956146,9.6491298675537,0.0,0.0,8.96680164337158
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.94494080543518,0.122984565794468,2.11472511291504,2.0,1.81756365299225,7.77602100372314,3.57165241241455,0.0,0.5,1.65225005149841,1.66589295864105,4.49480056762695,2.40187382698059,486.010009765625,0.580510377883911,5.01850748062134,0.0,10.7744693756104,0.415213376283646,2.60683298110962,0.0,10.3320922851562,0.649446964263916,0.0,2.82353281974792,15.6641836166382,1.02022004127502,11.6641836166382,0.25,0.888071179389954,1.49456429481506,8.10000038146973,0.0,0.0,0.0,0.25,10.3283681869507,2.55999994277954,0.333333343267441,0.0,0.124263778328896,0.0,0.0,17.0699996948242,-0.0354303121566772,1.78445708751678,2.28571438789368,0.0,-0.0288949124515057,1.5,0.0,2.0,0.0151210743933916,4.1601676940918,578.768005371094,0.0,3.0,-0.0129277408123016,2.0,0.0,0.0,642.936950683594,0.0,873.716613769531,0.0,0.0,109.0,624.490844726562,0.0589255653321743,1.60760700702667,0.0,376.789611816406,0.235702261328697,3.65504050254822,2.0,0.0,6.8998122215271,0.0,3.25038290023804,70.0,0.0,0.0,0.0,3.69568800926208,0.0,0.0360843911767006,1.14101088047028,1.0,0.0,3.97477006912231
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,0.027377737686038,0.228162154555321,0.0,1.11580193042755,6.69023466110229,1.15470051765442,2.0,0.333333343267441,0.194155588746071,0.603910386562347,4.3256983757019,0.63245552778244,252.020004272461,0.368831038475037,3.53414583206177,0.0,10.1344566345215,0.133322894573212,2.7127788066864,0.0,9.8303689956665,0.791590929031372,0.0226804614067078,1.73736357688904,11.9965543746948,1.37377345561981,9.99655437469482,0.5,0.686886727809906,0.164266422390938,7.11111116409302,0.117851130664349,0.0,0.0,0.0,4.49827718734741,3.23966932296753,1.0,0.0,0.165842816233635,0.0,0.0,35.25,-0.0894230082631111,0.492799282073975,2.0,0.0,0.00474289432168007,3.30192732810974,0.0,6.0,0.000949233944993466,5.65685415267944,398.635314941406,0.0,0.0,-0.0266120228916407,0.0,0.0,0.0,424.212524414062,4.0,507.394927978516,0.0,0.0,90.0,383.210327148438,0.0833333358168602,0.901047587394714,1.0,151.576354980469,0.142258897423744,0.937443673610687,0.0,1.0,5.29499959945679,0.0,1.06903564929962,77.0,0.0,0.0,0.0,2.72241473197937,0.0,0.0277777779847383,0.257719904184341,0.0,0.0,1.77315974235535
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.382096260786057,0.0,1.03830122947693,4.0,4.6453914642334,12.4413108825684,2.21705102920532,0.0,0.0,0.658185184001923,3.03185987472534,7.57582759857178,0.550321221351624,849.080017089844,2.16668128967285,5.98407554626465,0.0,37.3637847900391,1.51986491680145,4.6312837600708,0.0,34.5287055969238,0.66236400604248,0.960879385471344,2.20580697059631,38.7902221679688,1.25796437263489,33.8709602355957,0.454545468091965,0.801126778125763,0.527374505996704,16.0,0.507341325283051,1.0,1.0,0.05592967197299,26.2208728790283,9.0740737915039,0.833333313465118,0.0,0.619730472564697,0.0,0.5,128.529998779297,-0.526826977729797,1.215451836586,7.86419773101807,1.0,0.434124976396561,2.94168281555176,0.0,0.0,-0.296094715595245,1.59054148197174,846.255432128906,0.0,3.0,0.043993778526783,1.0,0.0,0.0,864.719360351562,0.0,946.649291992188,0.0,0.0,572.0,897.845947265625,0.0,2.32490611076355,2.0,728.679748535156,0.0,2.19573354721069,1.0,0.0,11.568244934082,1.0,1.00084137916565,260.0,0.0,0.0,0.111111111938953,7.30654335021973,2.0,0.0,1.0506591796875,1.0,0.942809045314789,5.81087112426758
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.622772395610809,0.170461356639862,4.62934112548828,4.0,9.73105144500732,36.053466796875,11.5299348831177,8.0,9.47722816467285,5.17037343978882,6.65281009674072,23.7607192993164,5.55773210525513,6959.10986328125,4.62295722961426,22.8451671600342,0.0,67.9822845458984,2.68895220756531,17.6946544647217,0.0,74.1736373901367,0.552463829517365,1.8893837928772,14.1782999038696,92.9803619384766,11.7683525085449,95.3260955810547,0.5,7.80030679702759,2.14458537101746,41.1694107055664,6.47599363327026,2.0,0.0,0.0646305605769157,93.827537536621,18.5562133789062,1.0,0.0,0.655428171157837,0.376815944910049,0.0,135.220001220703,-0.405217409133911,5.20675182342529,11.2753019332886,0.0,0.0900684148073196,0.0,0.0,24.0,0.00338905141688883,47.9925193786621,4259.51806640625,1.36602544784546,6.0,0.018142132088542,1.0,0.0,0.0,4974.62109375,16.0,7014.72900390625,0.0,3.0,11070.0,7452.73193359375,0.416666656732559,9.18268394470215,0.0,7174.6376953125,0.489859610795975,12.594898223877,2.0,0.0,29.5560646057129,0.0,16.6603031158447,1794.0,0.0,0.0,1.77920365333557,17.9908847808838,0.0,0.143186122179031,3.86987400054932,4.0,0.0,13.9675970077515
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,0.0,0.0,0.415953755378723,2.0,1.44459998607635,9.06891441345215,0.81649661064148,0.0,1.0,0.436566859483719,0.691696107387543,4.82718563079834,0.447213590145111,374.059997558594,0.470166146755219,5.32063627243042,0.0,20.1082782745361,0.153764322400093,2.48775053024292,0.0,18.8585510253906,0.824596881866455,0.0,0.99401694536209,19.4526996612549,0.849679350852966,14.1803245544434,0.5,0.5,0.78572165966034,11.0,0.0,2.0,1.0,0.0866458714008331,11.9146118164062,4.13265323638916,1.0,0.0,0.424832373857498,0.0215165745466948,0.0,110.430000305176,-0.145805135369301,2.12969565391541,6.40000009536743,1.0,-0.0699492841959,1.0,0.0,0.0,0.0819326117634773,2.14913988113403,320.873901367188,0.235702261328697,1.0,-0.0518928803503513,2.0,0.0,0.0,334.27685546875,0.0,390.214263916016,0.0,0.0,172.0,296.321807861328,0.0,1.95710682868958,0.0,202.070739746094,0.0,1.2663459777832,1.0,1.0,6.45099401473999,0.0,1.49401688575745,96.0,0.0,0.0,1.44224953651428,3.6778712272644,0.0,0.0,0.600189387798309,2.0,0.0,3.14623141288757
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.0,4.93665933609009,24.64528465271,0.0,11.8798761367798,13.3259086608887,0.0,0.0,15.1073951721191,45.2098960876465,10.7377500534058,8.7538890838623,0.0,682.070007324219,9.60616397857666,10.4098844528198,0.0,66.0509872436523,8.11858654022217,11.3044548034668,0.0,36.3746070861816,,6.17511653900146,10.4902906417847,83.6529998779297,9.641770362854,157.730728149414,0.333333343267441,8.33706760406494,3.49854326248169,10.6875,6.49593925476074,0.0,0.0,0.431528240442276,121.165084838867,2.16659736633301,0.5,0.0,0.448498070240021,3.65404272079468,0.0,,-0.0744523406028748,3.24059462547302,0.556454539299011,0.0,-0.0909023880958557,0.0,0.0,0.0,-0.083433449268341,0.0,2594.73486328125,2.95951294898987,0.0,0.00487554026767612,4.0,0.0,6.0,3702.02880859375,0.0,7049.88916015625,0.332731068134308,0.0,487.0,6667.2470703125,1.81926953792572,10.9981689453125,1.0,3439.91674804688,5.06830549240112,21.5813236236572,0.0,0.0,13.8304109573364,0.0,39.3119506835938,218.0,0.0,0.299524575471878,0.0,8.82083415985107,0.0,1.60615527629852,12.5450944900513,0.0,0.0,10.5929927825928
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,0.0585863515734673,0.560443699359894,0.0,1.6114194393158,7.68179845809937,0.0,1.0,2.38110160827637,0.575951874256134,1.08810913562775,5.37700986862183,0.0,251.020004272461,0.688445866107941,4.61657905578613,0.0,12.1344566345215,0.288767278194427,3.93315386772156,0.0,12.6644620895386,0.845885992050171,0.136331960558891,3.25998306274414,17.1627388000488,2.51337766647339,16.7162055969238,0.400000005960464,1.37143313884735,0.203784748911858,7.63888883590698,0.810480415821075,1.0,0.0,0.0,10.1624612808228,3.1640625,0.666666686534882,0.0,0.139180034399033,0.0330676548182964,0.0,,-0.0531811341643333,0.538451671600342,1.451247215271,1.0,-0.05316162109375,6.28816270828247,0.0,7.0,0.0537345707416534,8.30252838134766,590.447570800781,0.164266422390938,0.0,-0.0138701153919101,0.0,0.0,0.0,676.504638671875,6.0,898.187866210938,0.0,0.0,140.0,784.773254394531,0.151374712586403,1.44017744064331,0.0,408.595733642578,0.27130451798439,2.34362530708313,0.0,0.0,5.85852861404419,0.0,3.03280854225159,99.0,0.0,0.0,0.0,3.40477132797241,0.0,0.0455728359520435,0.427669137716293,0.0,0.0,2.35225987434387
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,1.21443164348602,0.190714806318283,2.76845836639404,7.0,5.25954675674438,19.1564903259277,8.29400444030762,3.0,3.14734530448914,3.27676630020142,3.76683783531189,12.3585033416748,3.66860318183899,2831.06005859375,2.75987672805786,11.2638339996338,0.0,35.1711349487305,1.45630633831024,8.24679946899414,0.0,33.5521278381348,0.828975439071655,0.880886435508728,6.59945154190063,48.5775451660156,5.44810819625854,48.7147789001465,0.461538463830948,3.42977714538574,1.64336168766022,22.2908096313477,2.35743975639343,0.0,0.0,0.144337564706802,44.4380416870117,10.518627166748,0.857142865657806,0.0,0.504750072956085,0.0785050094127655,0.333333343267441,,-0.359530836343765,2.35205149650574,6.84297513961792,0.0,0.168061748147011,9.3908166885376,0.0,5.0,-0.08365797996521,8.84151935577393,1804.31591796875,0.302749425172806,6.0,0.001594407716766,5.0,0.0,0.0,2036.77319335938,3.0,2716.19311523438,0.0833333358168602,2.0,1838.0,2633.35693359375,0.341746121644974,3.76538276672363,2.0,2486.84521484375,0.58547580242157,5.82337999343872,1.0,0.0,17.5257148742676,0.0,8.36481475830078,551.0,0.0,0.0360843911767006,0.0,10.2846794128418,1.0,0.135100573301315,1.98592889308929,1.0,0.63245552778244,8.59356117248535
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0625,0.0733043998479843,1.02304577827454,11.0,3.85796165466309,17.0373229980469,3.93795084953308,4.0,3.30192732810974,1.18211340904236,2.53094530105591,11.846866607666,1.04504311084747,2473.05004882812,1.64000129699707,9.20195770263672,0.0,27.8723449707031,0.97466778755188,7.28209543228149,0.0,28.3209190368652,0.830688774585724,0.5744309425354,5.86873388290405,34.0953903198242,4.37867212295532,32.8735809326172,0.5,3.17443227767944,0.321975260972977,20.3136005401611,2.29109382629395,0.0,0.0,0.0,30.9851036071777,12.3688888549805,1.0,0.0,0.837394177913666,0.0555555559694767,1.78301441669464,46.1500015258789,-0.519023835659027,0.666666686534882,7.42439746856689,0.0,-0.0902837142348289,14.9108333587646,0.0,4.0,0.398305952548981,11.9529457092285,1229.59497070312,0.16666667163372,8.0,-0.283496201038361,4.0,0.0,0.0,1352.02099609375,2.0,1695.08544921875,0.117851130664349,0.0,1767.0,1634.99267578125,0.222222223877907,1.79911375045776,5.0,1428.64172363281,0.312285453081131,2.95090103149414,0.0,0.0,14.9741163253784,0.0,3.88759779930115,644.0,0.0,0.0294627826660872,0.0,8.99367046356201,0.0,0.0548540242016315,0.736499011516571,0.0,0.0,5.85506391525269
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,2.43123912811279,0.700114965438843,3.17688488960266,2.0,4.78406667709351,16.6543369293213,4.64490032196045,0.0,9.35554885864258,3.44731330871582,3.14935350418091,10.1956129074097,10.9791650772095,1939.03002929688,2.0194628238678,10.0808916091919,0.0,24.3234062194824,0.970782160758972,7.43176794052124,0.0,24.3283672332764,0.69714480638504,0.482651710510254,6.13484001159668,34.7670211791992,4.42717266082764,34.6530113220215,0.5,2.44903612136841,1.81525766849518,18.3402652740479,1.5067173242569,0.0,0.0,0.16666667163372,35.4274826049805,6.85714292526245,1.0,0.0,0.401483088731766,0.311660498380661,0.0,43.3699989318848,-0.188872843980789,2.4996120929718,3.75308632850647,2.0,0.0511606745421886,1.44224953651428,0.0,3.0,-0.138853892683983,9.47784423828125,1442.08056640625,0.55313503742218,5.0,0.122402802109718,3.0,0.0,0.0,1700.81274414062,0.0,2239.48461914062,0.574761152267456,0.0,1112.0,2048.52514648438,1.19974839687347,4.51125478744507,1.0,1889.79028320312,1.58842551708221,6.90394163131714,5.0,0.0,14.232816696167,0.0,8.90266704559326,413.0,0.0,0.458260327577591,0.16666667163372,7.88996887207031,0.0,0.636521816253662,2.7825973033905,2.0,0.70710676908493,7.2760329246521
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,0.0,0.0577350258827209,4.90218544006348,4.0,4.21295833587646,16.9662551879883,0.0,0.0,0.200000002980232,5.57879543304443,3.29059624671936,10.107720375061,0.0,834.119995117188,2.07146501541138,10.197247505188,0.0,71.2654113769531,0.90849369764328,6.37867116928101,0.0,36.0364608764648,0.753067851066589,0.776970624923706,5.32336950302124,93.1433334350586,4.01865530014038,64.3285522460938,0.454545468091965,1.89236259460449,4.0584545135498,20.0454540252686,1.57543420791626,2.0,0.0,0.841697573661804,73.8994979858398,8.203125,0.833333313465118,0.142857149243355,0.807415962219238,0.50311952829361,0.0,,-0.551313102245331,3.30108642578125,5.86419773101807,0.0,-0.0600395575165749,4.58965730667114,0.0,0.0,0.464929014444351,4.25379085540771,1793.91076660156,0.82495790719986,8.0,-0.301689743995667,0.0,0.0,6.0,2062.84008789062,0.0,2824.90795898438,0.0,2.0,1093.0,2818.267578125,0.0833333358168602,4.30562496185303,0.0,2660.89453125,0.096225045621395,6.83442640304565,0.0,0.0,15.6244707107544,2.0,8.95526027679443,368.0,0.0,0.0,0.090909093618393,8.30953311920166,0.0,0.0500000007450581,3.22429609298706,0.0,0.0,9.16946220397949
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,1.44224953651428,0.0278125647455454,8.5475435256958,2.0,8.74738883972168,17.5102252960205,3.15294861793518,1.0,0.47247040271759,7.79833030700684,7.94208669662476,10.6452827453613,3.37373065948486,1703.08996582031,4.06097221374512,10.537223815918,1.0,50.4915390014648,2.92942762374878,6.36388301849365,0.0,51.0366020202637,0.83577811717987,1.95559465885162,5.47923421859741,64.7498016357422,3.17033576965332,57.0192337036133,0.5,1.83502876758575,3.12832951545715,21.043478012085,1.1878776550293,0.0,1.0,0.371539771556854,61.1504821777344,9.474609375,1.0,0.0,0.473808616399765,0.0830857455730438,0.5,140.210006713867,-0.322112530469894,2.93808770179749,8.08080768585205,0.0,0.221353486180305,7.54321908950806,0.0,6.0,-0.109405919909477,4.20838594436646,1752.31420898438,0.348461717367172,6.0,-0.14921361207962,2.0,0.0,0.0,1942.80236816406,5.0,2543.615234375,0.0,0.0,1358.0,2441.67797851562,0.102062076330185,3.78741121292114,2.0,2293.203125,0.0510310381650925,6.46712684631348,0.0,0.0,16.746898651123,0.0,6.43130207061768,441.0,1.0,0.0,0.5,12.3679504394531,1.0,0.0320750139653683,4.39034080505371,2.0,0.571428596973419,12.6274166107178
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,1.0,13.0200004577637,0.0,1.73205077648163,0.0,19.4255065917969,0.0,0.0,0.0,6.90347480773926,0.725713610649109,0.0,0.0,14.6162281036377,0.0,0.0,0.5,0.0,0.454568654298782,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.0571735762059689,0.0,0.0,0.0,-0.0317894145846367,0.577350258827209,,2.0,0.00320262531749904,0.0,0.0,0.0,0.0,0.0,162.377029418945,0.0,0.0,0.0,0.0,0.0,2.0,136.303680419922,0.0,101.137573242188,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.47489356994629,0.0,0.0,9.0,0.0,0.0,0.0,1.48744678497314,0.0,0.0,0.0,0.0,0.0,1.44464087486267
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,13.5892601013184,53.3493461608887,0.0,17.2899150848389,17.0,0.0,0.0,0.0,110.983833312988,15.9015398025513,9.5,0.0,214.119995117188,13.7587175369263,12.25,0.0,114.553039550781,10.7297611236572,15.0,0.0,49.4208488464355,0.588476479053497,7.26495933532715,13.75,133.881103515625,11.8125,318.319915771484,0.333333343267441,9.125,5.75434112548828,14.3520708084106,6.140625,0.0,0.0,0.888375282287598,321.417358398438,2.33333325386047,0.5,0.0,0.602841317653656,8.13638210296631,0.0,0.0,0.102716021239758,5.0,0.478709995746613,0.0,-0.126361042261124,0.0,0.0,0.0,-0.694082379341125,0.0,4164.9453125,6.40625,0.0,0.196705862879753,2.0,0.0,12.0,6187.4697265625,0.0,12246.8056640625,0.875,0.0,680.0,13292.548828125,3.5625,19.625,0.0,6848.66748046875,11.3125,42.875,0.0,0.0,18.6067218780518,0.0,86.328125,232.0,0.0,0.941946685314178,0.0,10.3033609390259,0.0,4.06130933761597,23.7589130401611,0.0,0.0,13.6068620681763
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.300000011920929,0.0,6.61626863479614,9.0,8.5757703781128,12.9852809906006,5.55088710784912,0.0,0.0,6.42212295532227,7.20456600189209,8.18198013305664,0.0,1577.05004882812,5.49900245666504,6.1819806098938,0.0,41.8081436157227,4.75669145584106,4.15165042877197,0.0,41.0994491577148,0.968055427074432,2.57790398597717,2.78033018112183,53.7983322143555,1.81066012382507,38.7608604431152,0.5,1.46783006191254,2.46598482131958,17.0,0.640165030956268,0.0,1.0,0.503367066383362,38.7608604431152,11.1111106872559,1.0,0.0,0.161327794194221,0.0,0.0,102.779998779297,-0.123489819467068,0.926776707172394,9.67901229858398,0.0,0.112704828381538,8.99300861358643,0.0,0.0,-0.0732213258743286,0.0,1351.56762695312,0.0,6.0,-0.00128925079479814,6.0,0.0,0.0,1428.52685546875,0.0,1628.00305175781,0.0,0.0,616.0,1614.37170410156,0.0,1.43566012382507,0.0,1500.91467285156,0.0,2.03033018112183,0.0,0.0,14.117600440979,0.0,1.88832521438599,236.0,0.0,0.0,0.0,10.4593801498413,3.0,0.0,4.35928630828857,1.0,0.0,10.1684284210205
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.200000002980232,0.0,0.0580769516527653,1.0,0.453263133764267,5.69867038726807,2.0,0.0,0.0,0.0240562614053488,0.201184466481209,3.30806040763855,0.81649661064148,154.020004272461,0.0589255653321743,2.30209517478943,0.0,8.54893779754639,0.0,1.47839784622192,0.0,6.99627590179443,0.741032481193542,0.0,0.696923434734344,7.77074480056763,0.20412415266037,5.99627590179443,0.400000005960464,0.0,0.0481125228106976,7.0,0.0,0.0,0.0,0.0,3.33209204673767,4.16666650772095,0.666666686534882,0.0,0.272876739501953,0.0,0.0,26.2999992370605,-0.183973640203476,0.288675129413605,3.83999991416931,2.0,0.0750105679035187,0.333333343267441,0.0,1.0,-0.0217447988688946,1.41421353816986,200.170608520508,0.0,2.0,-0.00594064220786095,0.0,0.0,0.0,184.141876220703,0.0,172.791488647461,0.0,0.0,50.0,132.582962036133,0.0,0.492799282073975,1.0,74.7263870239258,0.0,0.40824830532074,1.0,0.0,4.30806064605713,0.0,0.20412415266037,45.0,0.0,0.0,0.0,2.10095357894897,0.0,0.0,0.0680413842201233,1.0,0.5,0.956172466278076
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,2.0,0.100000001490116,3.41421365737915,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0,69.0199966430664,0.0,1.0,0.0,5.54893827438354,0.0,0.5,0.0,3.66418385505676,0.55115020275116,0.0,0.0,2.66418385505676,0.0,1.77446901798248,0.333333343267441,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,3.0,0.5,0.0,0.19018229842186,0.0,0.0,40.4599990844727,-0.0475455746054649,0.0,4.0,0.0,-0.0950911492109299,1.0,0.0,0.0,0.0475455746054649,0.0,65.5588302612305,0.0,2.0,0.0,0.0,0.0,0.0,52.427791595459,0.0,31.4948768615723,0.0,0.0,10.0,11.8465032577515,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.30864071846008,0.0,0.0,14.0,0.0,0.0,0.333333343267441,1.13245558738708,0.0,0.0,0.0,0.0,0.0,0.447213590145111
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,1.14471423625946,0.170629993081093,2.55706739425659,0.0,4.36907386779785,16.77565574646,1.83213186264038,2.0,9.74804782867432,2.59386992454529,2.50796866416931,10.8252229690552,5.64735412597656,1258.06005859375,1.6502298116684,10.6092195510864,0.0,26.4033718109131,0.968025505542755,9.03110218048096,0.0,26.99338722229,0.787394285202026,0.575622916221619,6.96611356735229,42.3460502624512,5.64990139007568,46.259937286377,0.5,4.09504747390747,1.19766139984131,17.8111991882324,3.04514098167419,1.0,0.0,0.0721687823534012,40.2596130371094,6.71883678436279,1.0,1.14471423625946,0.537229537963867,0.486524313688278,0.0,,-0.279238075017929,2.29106426239014,3.2544379234314,3.0,0.00550627941265702,5.08567523956299,0.0,7.0,0.0419515334069729,11.0745363235474,1591.98449707031,1.17717695236206,3.0,-0.178618982434273,0.0,0.0,0.0,1917.74536132812,5.0,2850.841796875,0.0833333358168602,0.0,1103.0,2884.02856445312,0.401780605316162,6.05150079727173,0.0,2399.91796875,0.722153306007385,8.25958824157715,3.0,0.0,13.122239112854,1.0,10.9515066146851,380.0,1.0,0.0279508493840694,0.650697648525238,7.37435865402222,0.0,0.113389797508717,2.66414952278137,2.0,0.0,6.1300048828125
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.94494080543518,0.0866507217288017,1.9582142829895,5.0,3.77502131462097,13.2840929031372,2.13494205474854,0.0,2.67269611358643,2.30806422233582,2.77497601509094,8.51974487304688,3.53277564048767,1375.06005859375,1.87325382232666,7.8145318031311,0.0,20.9888896942139,0.83457738161087,6.46329498291016,0.0,21.4922218322754,0.90916758775711,0.564530789852142,5.35200119018555,31.3461742401123,4.05395364761353,34.9836082458496,0.444444447755814,2.16875624656677,0.725150883197784,14.4099721908569,1.56949508190155,0.0,0.0,0.0,33.5076141357422,5.96982145309448,0.800000011920929,0.0,0.514278054237366,0.167408898472786,0.0,,-0.511246204376221,1.36779630184174,2.96296286582947,0.0,0.637030243873596,6.08364343643188,0.0,0.0,-0.697890937328339,5.90705013275146,1162.88208007812,0.524034321308136,0.0,0.460870683193207,6.0,0.0,0.0,1353.41906738281,0.0,1889.72033691406,0.0,3.0,571.0,1971.0439453125,0.1474229991436,3.42854905128479,0.0,1632.7919921875,0.247386604547501,5.68945217132568,2.0,0.0,11.3483715057373,0.0,8.391921043396,253.0,1.0,0.0,0.25,6.55047798156738,0.0,0.116495832800865,1.4089457988739,2.0,0.0,5.34208583831787
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.0,0.0651501640677452,2.09057855606079,6.0,4.01101112365723,14.4244394302368,2.45190572738647,2.0,0.333333343267441,2.25679206848145,2.6960437297821,9.698637008667,0.31622776389122,1384.05004882812,1.83616948127747,8.13088130950928,0.0,29.1527061462402,1.13809013366699,6.78417205810547,0.0,24.308837890625,0.533372223377228,0.621197819709778,5.27333498001099,33.4543762207031,3.87280654907227,33.2329559326172,0.444444447755814,2.6376621723175,0.810895681381226,16.3718814849854,1.68101370334625,0.0,0.0,0.0625,32.9735794067383,7.85204076766968,0.800000011920929,0.5,0.292600810527802,0.100592233240604,0.0,,-0.134140655398369,1.24692618846893,4.25,0.0,-0.00453827995806932,15.7085065841675,0.0,5.0,-0.0465527698397636,7.76046514511108,1395.13159179688,0.216506347060204,2.0,0.0805032402276993,3.0,0.0,1.0,1603.38793945312,4.0,2179.7978515625,0.144337564706802,1.0,791.0,2161.46142578125,0.185395404696465,2.98497295379639,0.0,2056.40014648438,0.176031038165092,4.78946590423584,0.0,0.0,12.5803623199463,0.0,5.70177936553955,291.0,2.0,0.0559016987681389,0.0,7.44285678863525,0.0,0.067306250333786,1.53884994983673,0.0,0.0,5.68174505233765
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.595275402069092,0.0226804614067078,0.534531712532043,0.0,1.60436177253723,11.2591485977173,2.27924919128418,2.0,2.52506470680237,0.584307789802551,1.02977311611176,7.13022899627686,3.67871379852295,690.039978027344,0.661624610424042,6.18328762054443,,17.6833953857422,0.280906409025192,4.24269247055054,,16.9928302764893,0.747979700565338,0.140148222446442,3.19405055046082,22.8739528656006,2.59349179267883,21.2652988433838,0.5,1.43630719184875,0.394378215074539,13.0666666030884,0.910551369190216,,,0.0,19.3249225616455,6.55401659011841,1.0,0.0,0.423531085252762,0.0138888889923692,0.333333343267441,51.0499992370605,-0.318206131458282,1.03025674819946,4.57142877578735,0.0,0.129867836833,3.96540641784668,,6.0,0.0344964899122715,5.91147565841675,714.447998046875,0.0833333358168602,2.0,-0.14877849817276,1.0,,,777.054504394531,4.0,975.557006835938,0.0,,384.0,925.726928710938,0.0833333358168602,1.59060096740723,,807.041687011719,0.117851130664349,2.25120639801025,1.0,0.0,9.09767532348633,1.0,3.15562224388123,181.0,0.0,0.0,0.0,4.72455263137817,,0.0277777779847383,0.426767140626907,,0.63245552778244,3.22158408164978
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,0.0,0.269987106323242,2.54178547859192,0.0,3.69433355331421,13.6209554672241,1.17609488964081,5.0,6.9158091545105,3.3627781867981,2.76896333694458,9.08557033538818,1.46086823940277,682.039978027344,2.05566787719727,8.41869831085205,0.0,29.0361614227295,1.22985076904297,7.80737590789795,0.0,24.2801055908203,0.810883283615112,0.742888212203979,6.52194881439209,38.3384017944336,5.64978790283203,45.4412422180176,0.428571432828903,3.96457982063293,0.749529123306274,13.9591836929321,2.8076286315918,1.0,0.0,0.0279508493840694,42.2206687927246,5.080078125,0.75,0.0,0.411497235298157,0.192184686660767,0.0,46.5299987792969,-0.200779139995575,1.59689211845398,2.0,1.0,-0.0584108382463455,7.31527996063232,0.0,8.0,0.111133985221386,15.8463182449341,1419.07263183594,0.80625718832016,0.0,-0.0547018684446812,0.0,0.0,1.0,1752.99621582031,7.0,2705.52270507812,0.0555555559694767,0.0,592.0,2844.12768554688,0.3961401283741,4.68410158157349,1.0,2330.67895507812,0.838492631912231,8.30232620239258,1.0,0.0,10.9390554428101,0.0,12.9808511734009,231.0,0.0,0.03125,0.333333343267441,6.17243432998657,0.0,0.153603240847588,1.65993511676788,1.0,0.81649661064148,4.87391710281372
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,0.0,0.0,1.0,0.342947721481323,4.28445720672607,0.0,0.0,0.0,0.0,0.0,2.27005553245544,0.0,29.0300006866455,0.0,1.80209517478943,0.0,14.2616920471191,0.0,0.81649661064148,0.0,6.61592149734497,0.514269709587097,0.0,0.0,7.39039039611816,0.0,7.86397123336792,0.333333343267441,0.0,0.0645497217774391,5.0,0.0,1.0,0.0,0.0,0.0,2.25,0.5,0.0,0.270549327135086,0.0,0.0,37.2999992370605,-0.091614805161953,0.40824830532074,4.0,1.0,-0.104217812418938,0.0,0.0,0.0,0.0605579502880573,1.0,118.837448120117,0.0,1.0,0.0,0.0,0.0,1.0,103.28035736084,0.0,86.870964050293,0.0,0.0,18.0,36.3786201477051,0.0,0.40824830532074,0.0,0.0,0.0,0.0,1.0,0.0,3.19646215438843,0.0,0.0,19.0,0.0,0.0,0.5,1.58306801319122,0.0,0.0,0.0731925070285797,1.0,0.0,0.794630408287048
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.0,0.0928361415863037,1.65519380569458,0.0,3.30300855636597,18.0161437988281,0.0,8.0,13.0013074874878,1.68097031116486,2.08136105537415,11.2181215286255,0.0,409.100006103516,1.0916188955307,10.5670976638794,0.0,47.7025985717773,0.558327436447144,8.74376392364502,0.0,32.5595397949219,0.813540577888489,0.197711646556854,6.87813758850098,51.3122634887695,4.32848215103149,68.1340713500977,0.5,2.93833780288696,0.730771243572235,20.3136005401611,1.44222116470337,2.0,0.0,0.0,65.3027725219727,8.58950614929199,1.0,0.5,0.625495433807373,0.136476889252663,0.0,65.1800003051758,-0.258042871952057,2.08661222457886,4.80340242385864,1.0,0.100383542478085,1.85314404964447,4.0,11.0,-0.339187115430832,9.32117748260498,1299.99084472656,0.690232276916504,0.0,0.233944743871689,0.0,0.0,2.0,1506.4951171875,4.0,2065.53198242188,0.0,0.0,1412.0,2105.587890625,0.113402299582958,4.96643447875977,0.0,1697.06103515625,0.388885170221329,7.89537048339844,2.0,0.0,12.8779001235962,2.0,10.1936092376709,469.0,0.0,0.0,0.25,6.8028302192688,0.0,0.0420984588563442,1.34640765190125,0.0,0.0,5.04849910736084
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,0.0,0.0304290316998959,0.0,0.368487298488617,6.56891393661499,0.0,0.0,0.333333343267441,0.0260308757424355,0.142576977610588,3.62589764595032,0.0,65.0400009155273,0.0609845854341984,3.3650438785553,0.0,11.0978765487671,0.0,1.32136726379395,0.0,8.32836818695068,0.611787557601929,0.0,0.666666686534882,10.8773059844971,0.666666686534882,6.32836771011353,0.400000005960464,0.0,0.105409257113934,8.0,0.0,2.0,0.0,0.0,5.32836771011353,3.9375,0.666666686534882,0.0,0.396464765071869,0.0,0.0,74.5999984741211,-0.204484328627586,0.81649661064148,7.19999980926514,2.0,0.0623617954552174,1.0,0.0,2.0,0.0431462079286575,2.82842707633972,203.990234375,0.0,0.0,-0.2605941593647,0.0,0.0,0.0,198.161087036133,0.0,200.573196411133,0.0,0.0,74.0,130.272674560547,0.0,0.577350258827209,0.0,86.5368957519531,0.0,0.333333343267441,2.0,0.0,3.86562442779541,0.0,0.666666686534882,56.0,0.0,0.0,1.62865054607391,1.76614546775818,0.0,0.0,0.0608580633997917,2.0,0.0,1.00980865955353
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.0,0.239813357591629,4.55041551589966,0.0,6.53256034851074,21.9992713928223,1.74820065498352,10.0,16.0930500030518,5.61816167831421,5.21079063415527,14.2056159973145,2.92665958404541,1246.07995605469,3.13977861404419,13.2317790985107,0.0,268.971740722656,1.79381608963013,10.968523979187,0.0,56.198055267334,0.545230507850647,0.836691796779633,8.81335258483887,94.2851104736328,7.25026226043701,115.252990722656,0.466666668653488,4.27510929107666,1.78852033615112,24.638671875,2.86817073822021,1.0,0.0,0.0,211.303253173828,10.7448015213013,0.875,0.0,0.390258997678757,0.25381126999855,0.0,73.120002746582,-0.127702385187149,2.45419096946716,5.88000011444092,1.0,0.00400251802057028,7.36047554016113,0.0,14.0,-0.118670113384724,25.0875625610352,2923.73510742188,0.648548364639282,1.0,0.0640123710036278,0.0,0.0,2.0,3390.27392578125,8.0,4695.83251953125,0.0,0.0,2601.0,4906.7021484375,0.194444447755814,5.61352157592773,0.0,4270.23974609375,0.512657344341278,8.4732894897461,1.0,0.0,21.3375396728516,0.0,12.9008884429932,730.0,1.0,0.0,0.25,11.5674877166748,0.0,0.0694444477558136,3.00793099403381,1.0,0.0,9.79166793823242
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,1.5,0.0730766803026199,2.18894863128662,2.0,4.37214756011963,17.8635959625244,4.16700744628906,3.0,3.19322633743286,2.42294049263,2.79187536239624,11.9485082626343,3.229984998703,2316.05004882812,1.80444812774658,11.2776899337769,0.0,27.6289024353027,0.994552254676819,8.82699012756348,0.0,29.1871910095215,0.802428185939789,0.577572762966156,6.71840381622314,41.5986442565918,5.1323390007019,40.8707847595215,0.5,3.39340925216675,1.82741415500641,19.7530860900879,2.38040494918823,1.0,0.0,0.288675129413605,39.761058807373,8.79224395751953,1.0,0.5,0.39281564950943,0.286509424448013,0.0,,-0.226131230592728,2.37289905548096,5.25848817825317,0.0,-0.0373818501830101,13.929573059082,0.0,10.0,0.0991633385419846,15.3481311798096,1677.95056152344,0.719416081905365,4.0,-0.0265794824808836,1.0,0.0,0.0,1937.14685058594,9.0,2656.61499023438,0.144337564706802,1.0,1585.0,2537.41455078125,0.268728733062744,4.35435676574707,1.0,2399.11328125,0.273001730442047,5.71890115737915,0.0,0.0,15.0677423477173,0.0,7.77762603759766,518.0,2.0,0.0559016987681389,0.0,8.6607780456543,0.0,0.092127650976181,2.03912138938904,0.0,0.333333343267441,7.42247200012207
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,0.0,0.203464180231094,4.0197319984436,1.0,7.30266427993774,30.2334747314453,0.0,9.0,17.2200527191162,4.76975393295288,5.10788440704346,19.8962154388428,0.0,2634.14990234375,3.46980285644531,19.5451278686523,0.0,62.6656799316406,1.96815633773804,15.6627817153931,0.0,67.0589599609375,0.897014081478119,1.11830723285675,13.3328876495361,85.9731903076172,10.8570470809937,97.9801940917969,0.5,7.96938610076904,1.59280776977539,33.3657836914062,5.7568564414978,5.0,0.0,0.0646305605769157,99.2177658081055,13.7786178588867,1.0,2.06597971916199,0.765377283096313,0.346569418907166,0.0,235.630004882812,-0.25816535949707,4.69973373413086,7.37240076065063,0.0,-0.0866265818476677,14.1607027053833,0.0,21.0,-0.072742260992527,33.4767951965332,3285.08374023438,1.40011060237885,1.0,0.0328629799187183,0.0,0.0,0.0,3927.7880859375,13.0,5774.7705078125,0.0,0.0,6510.0,6160.71826171875,0.32313871383667,8.66532325744629,0.0,5528.416015625,0.670654773712158,14.0799560546875,0.0,0.0,22.1047954559326,4.0,20.1104774475098,1284.0,0.0,0.0,4.14433002471924,13.5235013961792,0.0,0.115264415740967,3.01424336433411,4.0,0.0,10.4279823303223
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,0.390577763319016,1.84171080589294,2.0,2.84357500076294,9.58542156219482,0.0,0.0,8.71337413787842,1.98326551914215,2.30530047416687,6.10906076431274,0.0,420.049987792969,1.4118937253952,5.9759464263916,0.0,16.8723449707031,0.658945024013519,4.58645439147949,0.0,15.9925518035889,0.645912230014801,0.268353790044785,4.35798358917236,25.2056732177734,3.11465167999268,20.3209190368652,0.400000005960464,1.64103031158447,0.490309447050095,9.55102062225342,0.913166761398315,2.0,0.0,0.0,25.0829792022705,3.2925169467926,0.666666686534882,0.0,0.562406480312347,0.118469752371311,0.0,,-0.202841833233833,1.22222220897675,1.42687273025513,2.0,0.0747957304120064,1.0,0.0,0.0,-0.230471298098564,5.24148273468018,627.574523925781,0.370370358228683,0.0,-0.0651848763227463,4.0,0.0,0.0,765.050476074219,0.0,1135.61486816406,0.196418553590775,0.0,219.0,792.574035644531,0.393471270799637,2.59816718101501,1.0,622.208129882812,0.792919993400574,4.75414896011353,2.0,0.0,6.84278678894043,0.0,6.67388343811035,114.0,0.0,0.113402299582958,1.62865054607391,4.22071313858032,0.0,0.243633925914764,1.16286623477936,2.0,1.0,3.51837849617004
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.5,0.16661824285984,1.51838481426239,2.0,3.68491554260254,15.5267333984375,2.21143198013306,1.0,6.93978643417358,1.85828101634979,2.60523915290833,10.6478672027588,2.48244976997375,1654.0400390625,1.87910950183868,9.62622547149658,0.0,24.268913269043,0.993622481822968,7.57332277297974,0.0,25.6610164642334,0.595234572887421,0.623113214969635,6.40833139419556,35.8237571716309,5.58174180984497,35.4872283935547,0.5,3.70253801345825,0.755706489086151,16.84375,2.8053081035614,1.0,0.0,0.0,32.0997619628906,7.71349859237671,1.0,0.125,0.343532621860504,0.0716491192579269,0.0,,-0.121860705316067,1.44411730766296,4.11033010482788,0.0,-0.151938214898109,9.50418376922607,0.0,10.0,0.0573077611625195,18.2741298675537,1437.76086425781,0.224513411521912,4.0,0.123959191143513,2.0,0.0,0.0,1682.00402832031,7.0,2346.80395507812,0.078567422926426,0.0,1127.0,2239.77001953125,0.363402307033539,2.86255145072937,1.0,1922.63122558594,0.63862419128418,4.70696258544922,0.0,0.0,12.9658279418945,0.0,7.01792287826538,445.0,1.0,0.03125,0.0,7.685791015625,0.0,0.121585629880428,1.14926862716675,0.0,0.333333343267441,5.8770694732666
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.0,0.0357750318944454,0.508373141288757,3.0,2.68315649032593,15.6231098175049,1.3899552822113,3.0,1.25397157669067,0.490375965833664,1.7080545425415,10.7751884460449,0.522604525089264,1302.05004882812,1.04990708827972,8.80479335784912,0.0,25.4578647613525,0.460962653160095,6.69850826263428,0.0,25.6570148468018,0.83484035730362,0.270337343215942,5.21305704116821,32.7043228149414,3.93696022033691,29.7084789276123,0.5,2.28642749786377,0.244948968291283,18.3402652740479,1.69268429279327,1.0,0.0,0.0,24.6570148468018,10.7142858505249,1.0,0.0,0.571014583110809,0.0,0.476220309734344,60.2799987792969,-0.386050939559937,0.901047587394714,7.421875,0.0,0.124246083199978,14.6162824630737,0.0,12.0,0.0232594627887011,12.4944868087769,1086.61706542969,0.0,4.0,-0.223575279116631,0.0,0.0,0.0,1184.26123046875,9.0,1449.57104492188,0.0,0.0,1386.0,1346.48217773438,0.185395404696465,1.65431356430054,3.0,1118.65356445312,0.19001992046833,2.30929589271545,1.0,0.0,12.4366445541382,1.0,2.65870952606201,555.0,0.0,0.0,0.0,7.09644603729248,0.0,0.0598527938127518,0.409591197967529,0.0,0.646330416202545,4.33228826522827
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,1.75257921218872,0.157329797744751,2.48522448539734,0.0,4.02589321136475,15.7840929031372,3.01406526565552,3.0,7.53310680389404,2.54020881652832,2.20586681365967,9.7907476425171,8.76936721801758,1344.05004882812,1.43291473388672,9.3929386138916,0.0,24.0433826446533,0.846795797348022,8.000657081604,0.0,23.9931087493896,0.82101422548294,0.478606551885605,5.70330286026001,36.6813087463379,4.36689805984497,40.5396842956543,0.444444447755814,3.1152229309082,1.22873520851135,17.3553714752197,2.08949446678162,0.0,0.0,0.0721687823534012,35.3183097839355,6.62993574142456,0.800000011920929,0.5,0.53595107793808,0.47219306230545,0.0,,-0.347445696592331,2.14877486228943,3.34710741043091,3.0,0.139837875962257,1.65096366405487,0.0,3.0,-0.0393577180802822,8.07365989685059,1404.41857910156,1.05398595333099,4.0,-0.150588676333427,0.0,0.0,0.0,1663.48034667969,3.0,2435.11645507812,0.0833333358168602,0.0,869.0,2433.14965820312,0.330933094024658,5.61083364486694,1.0,2037.5263671875,0.608193516731262,7.51879787445068,3.0,0.0,12.9813594818115,1.0,9.59394645690918,304.0,1.0,0.0279508493840694,0.142857149243355,6.89924383163452,0.0,0.0935308560729027,2.62235641479492,2.0,0.534522473812103,5.78823328018188
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.200000002980232,0.0823836997151375,2.12781453132629,2.0,4.36311006546021,20.9493827819824,1.12862730026245,2.0,4.09288930892944,2.28614616394043,3.00996017456055,12.9981498718262,2.71335864067078,1645.13000488281,1.8994026184082,13.2365217208862,0.0,43.5317001342773,1.02089488506317,8.503662109375,0.0,42.1333465576172,0.850269377231598,0.545308649539948,7.32618808746338,60.6787757873535,5.22646951675415,56.4076271057129,0.5,3.52724003791809,1.00482678413391,24.2711067199707,2.29579472541809,1.0,0.0,0.0514053702354431,58.3582572937012,10.3469390869141,1.0,3.63872194290161,0.932417511940002,0.117655076086521,0.0,,-0.762904047966003,3.88125324249268,7.98676729202271,0.0,0.658267617225647,6.63197565078735,3.0,5.0,-0.63554322719574,7.6848201751709,1792.52465820312,0.343443363904953,3.0,0.588702917098999,2.0,0.0,0.0,2064.19897460938,4.0,2864.96875,0.0,0.0,2205.0,2855.40844726562,0.151374712586403,4.5286340713501,1.0,2720.92529296875,0.264858663082123,7.57611083984375,2.0,0.0,15.445704460144,2.0,9.38411235809326,625.0,3.0,0.0,0.94494080543518,8.90116310119629,0.0,0.0486111119389534,1.56826853752136,2.0,0.412740916013718,6.72618103027344
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.142857149243355,0.0642559081315994,1.02980756759644,0.0,2.0169792175293,9.13782787322998,1.15470051765442,4.0,3.30192732810974,1.18151795864105,1.28480136394501,5.68507051467896,2.41710042953491,268.040008544922,0.825921177864075,4.76262807846069,0.0,28.9744453430176,0.273515462875366,4.00729942321777,0.0,17.2318420410156,0.758906960487366,0.110772527754307,2.94267082214355,25.1353168487549,2.0565938949585,31.99928855896,0.428571432828903,1.00982761383057,0.445177972316742,10.0833330154419,0.482896149158478,0.0,0.0,0.0,26.3351039886475,4.296875,0.75,0.0,0.366532981395721,0.0771516785025597,0.200000002980232,18.4599990844727,-0.174161747097969,0.804737865924835,2.25,0.0,-0.0576232820749283,0.333333343267441,0.0,6.0,0.0239135846495628,5.65685415267944,699.827697753906,0.235702261328697,0.0,-0.00718636950477958,0.0,0.0,2.0,782.21923828125,2.0,1028.76110839844,0.0,0.0,192.0,965.876586914062,0.0555555559694767,2.03365111351013,2.0,568.75390625,0.189678534865379,2.78993105888367,0.0,0.0,8.23898410797119,0.0,3.54953527450562,118.0,0.0,0.0,0.0,4.01333904266357,0.0,0.020833333954215,0.86472499370575,0.0,0.0,2.93570041656494
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,0.0,0.043919637799263,0.448966205120087,2.0,1.86692380905151,11.8031187057495,0.0,2.0,1.19055080413818,0.410016417503357,1.16631376743317,7.71954536437988,0.0,385.049987792969,0.624105930328369,6.32801246643066,0.0,33.3344345092773,0.297938764095306,4.33117723464966,0.0,21.232120513916,0.858007609844208,0.116120301187038,3.38026475906372,27.4010753631592,2.29065799713135,24.6821365356445,0.454545468091965,1.44686317443848,0.304342657327652,14.0625,0.779138445854187,1.0,0.0,0.0,23.6706695556641,8.14404392242432,0.833333313465118,0.0,0.396930009126663,0.0,0.0,41.8199996948242,-0.332251310348511,0.78147441148758,6.36999988555908,0.0,0.213571786880493,7.45430564880371,0.0,6.0,-0.0671512931585312,7.37723922729492,803.087219238281,0.0,2.0,-0.0469579882919788,0.0,0.0,2.0,851.584594726562,4.0,996.670837402344,0.0,0.0,537.0,879.089599609375,0.0833333358168602,1.12162148952484,1.0,713.855102539062,0.142258897423744,1.73492097854614,1.0,0.0,9.79407691955566,1.0,1.96626496315002,273.0,0.0,0.0,0.0,5.31082391738892,0.0,0.0277777779847383,0.370448738336563,0.0,0.5,3.35380482673645
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.0,0.0841508135199547,1.46475899219513,1.0,3.08568215370178,13.6649255752563,1.35788226127625,4.0,4.13085174560547,1.57182514667511,2.22398972511292,9.20270824432373,1.08274495601654,682.049987792969,1.3208122253418,7.84785556793213,0.0,35.9199523925781,0.793059766292572,6.12364768981934,0.0,25.2875881195068,0.7348792552948,0.329867243766785,5.11762857437134,34.9699668884277,3.84182238578796,37.2537956237793,0.5,2.49677777290344,0.621722519397736,15.3900003433228,1.37137305736542,0.0,0.0,0.0,41.8374404907227,7.69526624679565,1.0,0.200000002980232,0.26328906416893,0.0700673311948776,0.0,,-0.076519750058651,1.03125095367432,4.5,2.0,-0.0471463613212109,8.05471801757812,0.0,8.0,-0.0450176931917667,13.6343536376953,1278.5595703125,0.164266422390938,0.0,0.000437161012087017,1.0,0.0,2.0,1452.68029785156,7.0,1912.169921875,0.0,0.0,720.0,1894.71276855469,0.170103460550308,2.16528463363647,1.0,1612.59521484375,0.24753525853157,3.54835987091064,1.0,0.0,11.8190212249756,1.0,4.65950155258179,300.0,0.0,0.0,0.0,6.4038782119751,0.0,0.0489014610648155,1.04687249660492,0.0,0.0,4.72640943527222
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.0,0.164400517940521,3.54094767570496,1.0,5.06316947937012,15.8948230743408,0.0,10.0,16.1332454681396,4.78059816360474,3.19599485397339,9.73495864868164,0.0,364.079986572266,2.09383940696716,9.38041877746582,0.0,68.8254623413086,1.20944762229919,8.32312965393066,0.0,34.3746070861816,0.805894315242767,0.629848182201385,5.84993171691895,57.7492179870605,4.48265647888184,88.6063537597656,0.5,2.89143300056458,1.22670710086823,17.3553714752197,1.63741481304169,2.0,0.0,0.0,76.0386962890625,6.62993574142456,1.0,0.0,0.291775077581406,0.398520827293396,0.0,40.4599990844727,-0.0473481863737106,1.98477494716644,3.34710741043091,0.0,-0.0542925596237183,0.595275402069092,0.0,10.0,-0.0322443544864655,10.9242362976074,1835.46459960938,0.858600735664368,0.0,-0.0217030700296164,1.0,0.0,6.0,2166.58520507812,2.0,3092.42138671875,0.0,0.0,860.0,3270.96704101562,0.090721845626831,5.35011386871338,0.0,2545.82104492188,0.427037388086319,7.32470655441284,0.0,0.0,14.5595951080322,0.0,11.3090038299561,286.0,0.0,0.0,0.16666667163372,7.71070098876953,0.0,0.0360843911767006,2.87041640281677,0.0,0.0,6.5242166519165
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.00999999046326,0.0,0.0,0.0,2.35998797416687,0.0,0.0,0.0,1.16618525981903,0.926039040088654,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.118922658264637,0.0,0.0,23.7900009155273,-0.0594613291323185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.7436246871948,0.0,0.0,0.0,0.0,0.0,0.0,5.85309076309204,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,2.0,0.0,0.0,0.0,0.258198887109756,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.412740916013718,0.0,5.67750644683838,4.0,8.14529705047607,10.1568546295166,3.34758639335632,0.0,0.0,4.92355966567993,7.65718603134155,6.1819806098938,0.0,685.059997558594,4.77620124816895,4.76776695251465,1.0,38.5826110839844,3.56829428672791,3.0909903049469,0.0,34.3139381408691,0.766610980033875,1.16189503669739,2.38388347625732,44.3260612487793,1.10355341434479,34.389705657959,0.5,0.728553414344788,2.19089031219482,13.0,0.25,0.0,1.0,0.335410207509995,35.8325004577637,7.40816307067871,1.0,0.0,0.324194967746735,0.0,0.5,110.959999084473,-0.25776344537735,0.926776707172394,6.12244892120361,0.0,0.207857683300972,1.47084140777588,0.0,0.0,-0.19646829366684,0.0,920.453491210938,0.0,6.0,0.125257968902588,0.0,0.0,0.0,953.295166015625,0.0,1078.37683105469,0.0,0.0,280.0,1023.54962158203,0.0,1.43566012382507,2.0,869.674133300781,0.0,2.31066012382507,0.0,0.0,11.6607990264893,0.0,1.73299515247345,146.0,0.0,0.0,0.0,9.67852687835693,2.0,0.0,3.29203581809998,0.0,0.0,9.97224903106689
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.814325273036957,0.0383675172924995,1.68115901947021,2.0,2.94912719726562,17.947229385376,3.25857257843018,4.0,4.13085174560547,2.1241626739502,2.04498720169067,10.4842882156372,3.91424512863159,863.099975585938,1.43785881996155,10.725323677063,0.0,31.6839733123779,0.70361715555191,6.88235902786255,0.0,27.7901458740234,0.869960129261017,0.347575187683105,5.42603302001953,44.4582748413086,4.89762687683105,45.1969032287598,0.444444447755814,3.61649513244629,0.838813781738281,21.043478012085,1.94220995903015,0.0,0.0,0.0134987309575081,52.2169647216797,8.39273357391357,0.800000011920929,0.0,0.468742489814758,0.114049226045609,0.0,71.5199966430664,-0.213988929986954,3.13522124290466,5.5,1.0,0.039333138614893,1.88988161087036,3.0,5.0,0.091245673596859,8.5908784866333,1184.10607910156,0.851455628871918,5.0,-0.0441547483205795,0.0,2.0,0.0,1382.46472167969,2.0,1943.64770507812,0.0,1.0,1078.0,2152.31225585938,0.0555555559694767,4.830078125,0.0,2137.96752929688,0.124002821743488,6.51092433929443,1.0,0.0,12.3845481872559,0.0,10.3406858444214,309.0,0.0,0.0,1.44224953651428,6.41943359375,0.0,0.020833333954215,1.25900554656982,4.0,0.0,4.84636640548706
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.25,0.0,0.488938212394714,0.0,1.75136542320251,5.91421365737915,0.0,0.0,0.0,0.0,0.33557802438736,3.12132024765015,0.0,154.050003051758,0.0,2.87132024765015,0.0,20.6870937347412,0.0,1.91421353816986,0.0,20.7647323608398,0.630530416965485,0.0,0.25,20.2653427124023,0.0,8.99843120574951,0.5,0.0,0.589073300361633,7.0,0.0,0.0,1.0,0.0790964961051941,1.0,2.34375,1.0,0.0,0.311242431402206,0.0,0.0,87.4300003051758,-0.270283311605453,1.20710682868958,2.66666674613953,0.0,0.206535488367081,0.0,0.0,0.0,-0.106848865747452,0.0,224.317779541016,0.0,0.0,0.0149754844605923,0.0,0.0,0.0,218.237945556641,0.0,237.654052734375,0.0,0.0,44.0,155.851867675781,0.0,1.70710682868958,1.0,27.5131607055664,0.0,1.0,0.0,1.0,5.28974771499634,0.0,0.0,34.0,0.0,0.0,0.0,3.39047694206238,1.0,0.0,0.91981852054596,1.0,0.5,2.66997361183167
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.0,0.0710250064730644,0.365296095609665,1.0,1.30667591094971,8.55204200744629,0.0,0.0,2.38110160827637,0.330557614564896,0.831776738166809,5.73718357086182,0.0,397.059997558594,0.469137102365494,5.46255350112915,0.0,14.1599283218384,0.238987594842911,3.35105729103088,0.0,14.6618528366089,0.8059783577919,0.103508926928043,3.01319003105164,18.5722637176514,1.86326289176941,14.8280382156372,0.5,1.33633148670197,0.310001134872437,8.59171581268311,0.573766946792603,0.0,0.0,0.0,14.8246688842773,3.3950617313385,1.0,2.67269611358643,0.274559199810028,0.0,0.0,,-0.257948398590088,0.98559856414795,2.49307489395142,0.0,0.281851977109909,1.0,0.0,0.0,-0.290753066539764,2.71847081184387,614.731079101562,0.0,0.0,0.160171255469322,3.0,0.0,0.0,701.56494140625,0.0,809.763977050781,0.0,0.0,201.0,699.65869140625,0.234708055853844,1.13807117938995,0.0,553.267578125,0.339345902204514,2.17271661758423,3.0,0.0,6.43877744674683,1.0,2.31975698471069,126.0,3.0,0.0,0.0,3.7983021736145,0.0,0.0801747217774391,0.277726292610168,0.0,0.0,2.83387994766235
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.16666667163372,0.0655177310109138,6.37894535064697,3.0,9.15103435516357,13.4328746795654,2.60468912124634,2.0,0.333333343267441,5.63368225097656,8.21018314361572,8.59346580505371,0.478091448545456,850.070007324219,5.11293649673462,7.32878637313843,,51.2953643798828,4.05038070678711,5.23523759841919,,42.2656745910645,0.681429505348206,2.44117069244385,4.01741123199463,58.8993225097656,2.57637596130371,49.6327514648438,0.454545468091965,1.54124927520752,2.58399653434753,16.0555553436279,0.836242616176605,,,0.335410207509995,46.1238098144531,8.22684288024902,0.833333313465118,0.0,0.341792225837708,0.0,0.5,110.959999084473,-0.258440911769867,1.41957592964172,6.14400005340576,0.0,0.201358571648598,5.32517290115356,,6.0,-0.194342568516731,5.51069116592407,1418.84057617188,0.0,4.0,0.0954204350709915,0.0,,,1551.7314453125,4.0,1910.88977050781,0.0,,708.0,1798.82666015625,0.0833333358168602,2.27692127227783,,1452.2431640625,0.142258897423744,3.26561498641968,0.0,0.0,14.3969869613647,0.0,2.90467572212219,307.0,0.0,0.0,0.0,11.1060810089111,,0.0277777779847383,3.89029359817505,,0.0,11.2886247634888
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.0,0.346851021051407,3.99146032333374,0.0,5.86903953552246,14.2756567001343,0.0,2.0,12.7624530792236,5.61305141448975,4.54733562469482,9.66823387145996,0.0,296.059997558594,3.71890878677368,8.4661693572998,0.0,34.5244216918945,2.40251278877258,7.9914379119873,0.0,29.6756954193115,0.828878462314606,1.52427458763123,6.77163600921631,47.0190200805664,5.76115036010742,65.8111114501953,0.444444447755814,4.09578990936279,0.96083414554596,14.9173555374146,2.90776705741882,0.0,0.0,0.0,53.3403434753418,6.01171875,0.800000011920929,0.0,0.486324965953827,0.331546127796173,0.0,,-0.114097781479359,1.26256453990936,2.49343585968018,0.0,-0.0961565524339676,4.19578075408936,0.0,10.0,0.0597569458186626,14.3636169433594,1881.42578125,0.508714139461517,0.0,-0.08978271484375,0.0,0.0,0.0,2310.60913085938,4.0,3404.0927734375,0.0,0.0,724.0,3657.9609375,0.175925925374031,3.89331889152527,0.0,2892.39599609375,0.417773127555847,6.67327117919922,6.0,0.0,11.6245155334473,0.0,10.3786191940308,306.0,0.0,0.0,0.200000002980232,7.48245429992676,0.0,0.168402776122093,2.72970271110535,2.0,0.0,6.50081920623779
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.05000019073486,0.0,3.0,0.0,46.0090942382812,0.0,0.0,0.0,33.2377510070801,,0.0,0.0,10.6468143463135,0.0,0.0,0.5,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1127.91345214844,0.0,0.0,86.25,-902.330749511719,2.0,,0.0,338.374053955078,0.0,0.0,0.0,0.0,0.0,15.4143323898315,0.0,0.0,0.0,0.0,0.0,0.0,15.0307598114014,0.0,14.0874357223511,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.73203825950623,0.0,0.0,12.0,0.0,0.0,3.0,0.948683321475983,0.0,0.0,0.0,1.0,0.0,0.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.0143443830311298,0.0745356008410454,0.0,0.756193578243256,5.11288404464722,0.0,1.0,0.0,0.0573775321245193,0.427994102239609,3.3938467502594,0.0,127.01000213623,0.242140486836433,2.74318218231201,,7.77446889877319,0.0286887660622597,1.89384686946869,,7.33209180831909,0.456960737705231,0.0,1.30671286582947,8.66418361663818,0.901047587394714,5.66418409347534,0.25,0.20412415266037,0.0745356008410454,5.14285707473755,0.0,,,0.0,1.33209192752838,2.34375,0.333333343267441,0.0,0.0549920089542866,0.0,0.0,20.2299995422363,-0.0175801925361156,0.288675129413605,1.5,0.0,-0.00918847601860762,6.08364343643188,,6.0,-0.000699272553902119,3.04182171821594,270.770050048828,0.0,0.0,-2.80631793430075e-05,0.0,,,280.435668945312,5.0,309.035888671875,0.0,,42.0,183.180419921875,0.102062076330185,0.40824830532074,,28.9534301757812,0.102062076330185,0.433012694120407,0.0,0.0,3.83396482467651,,0.40824830532074,45.0,,0.0,0.0,2.13429045677185,,0.0320750139653683,0.086066298186779,,0.0,1.33554911613464
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,2.01999998092651,0.0,0.70710676908493,0.0,46.6180801391602,0.0,0.0,0.0,7.81886053085327,0.642983555793762,0.0,0.0,7.75825214385986,0.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.11546678841114,0.0,0.0,23.7900009155273,-0.0575265251100063,0.0,0.0,0.0,-0.000206869022804312,0.0,0.0,0.0,0.0,0.0,73.8623504638672,0.0,0.0,0.0,0.0,0.0,0.0,51.1632652282715,0.0,20.2006053924561,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,6.0,0.0,0.0,0.0,1.20558726787567,0.0,0.0,0.0,0.0,0.0,0.439155042171478
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.0,0.0817336365580559,1.50493860244751,2.0,3.79345273971558,22.4743270874023,1.14099156856537,6.0,7.40534687042236,1.65050780773163,2.41224527359009,14.0230941772461,1.00009059906006,1066.11999511719,1.51451098918915,13.5483522415161,0.0,48.0001564025879,0.757214725017548,9.75496673583984,0.0,38.6269454956055,0.557071089744568,0.423099100589752,7.43822765350342,60.7958450317383,5.98611402511597,63.0229530334473,0.5,3.86503672599792,0.782682538032532,26.2539024353027,2.7624499797821,0.0,0.0,0.0134987309575081,60.5966949462891,11.7438020706177,1.0,0.0,1.05155885219574,0.115710437297821,0.608220219612122,95.9700012207031,-0.558466255664825,3.24673223495483,7.82840251922607,2.0,0.0591758377850056,5.83003234863281,3.0,10.0,0.220341101288795,17.3613338470459,1492.07922363281,0.838727176189423,4.0,-0.616881966590881,0.0,1.0,1.0,1724.41589355469,6.0,2355.9091796875,0.0,0.0,2719.0,2448.91479492188,0.136082768440247,5.52587032318115,3.0,2200.4296875,0.276854544878006,7.19236278533936,2.0,0.0,15.9510536193848,0.0,9.98253154754639,737.0,0.0,0.0,1.19526600837708,8.56147193908691,0.0,0.0481125228106976,1.33146333694458,4.0,2.51648926734924,5.96944141387939
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.0,0.0459180399775505,0.725646257400513,1.0,3.24703359603882,16.614673614502,2.22053337097168,4.0,2.21892499923706,0.755476355552673,2.09905982017517,11.7928266525269,1.32820665836334,1473.0400390625,1.38088130950928,10.0487499237061,0.0,26.6833953857422,0.580627024173737,7.8858995437622,0.0,28.3249225616455,0.719386041164398,0.335092395544052,6.28005695343018,37.2067565917969,5.14185523986816,34.0956687927246,0.5,2.82764840126038,0.423495441675186,18.7810649871826,1.98469686508179,0.0,0.0,0.0,27.3249225616455,10.222222328186,1.0,0.0,0.483245104551315,0.0,0.608220219612122,40.5800018310547,-0.255950272083282,1.10517168045044,6.68244552612305,2.0,-0.0325442887842655,16.9528312683105,0.0,15.0,0.085862934589386,15.897159576416,1299.77062988281,0.0,2.0,-0.147970616817474,1.0,0.0,0.0,1444.0517578125,13.0,1817.96533203125,0.0,0.0,1693.0,1673.28503417969,0.287457466125488,2.02338242530823,3.0,1398.55725097656,0.262188702821732,2.94320964813232,0.0,0.0,13.4619693756104,0.0,3.75519585609436,638.0,0.0,0.0,0.0,7.82900428771973,0.0,0.0846979916095734,0.594517946243286,0.0,0.0,5.29396677017212
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,0.050458237528801,0.850783288478851,4.0,3.31069374084473,16.4933528900146,1.88038718700409,3.0,4.32963848114014,0.878518044948578,2.02693772315979,11.2195453643799,0.70085734128952,1430.0400390625,1.26641654968262,9.14390182495117,0.0,26.0978755950928,0.595686554908752,7.35468292236328,0.0,25.9925518035889,0.907110452651978,0.328884333372116,5.72011423110962,33.5414886474609,4.47736597061157,35.317195892334,0.5,2.55774283409119,0.34552201628685,19.3263893127441,1.6691118478775,0.0,0.0,0.0,34.645565032959,10.7799997329712,1.0,0.0,0.550307333469391,0.0448895953595638,0.200000002980232,52.5999984741211,-0.373200178146362,0.947694182395935,6.42804956436157,2.0,0.20719438791275,16.0009994506836,0.0,9.0,-0.0427294597029686,16.7202339172363,1245.00085449219,0.248005643486977,3.0,-0.318189740180969,2.0,0.0,0.0,1384.1923828125,9.0,1746.57409667969,0.0,0.0,1340.0,1744.67468261719,0.185395404696465,2.37849545478821,2.0,1535.60217285156,0.168393835425377,3.67015910148621,2.0,0.0,13.1575727462769,0.0,5.07293701171875,492.0,0.0,0.0,0.200000002980232,7.69254112243652,0.0,0.0598527938127518,0.689586639404297,2.0,1.26491105556488,5.09678745269775
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0226804614067078,0.253933906555176,1.0,1.25107300281525,5.81999111175537,2.00414514541626,1.0,0.0,0.169289261102676,0.713712811470032,3.9318516254425,0.5,268.0,0.407100260257721,2.91228413581848,,8.0,0.123928338289261,2.30209517478943,,8.0,0.843566119670868,0.0453609228134155,1.59538793563843,9.0,1.10517168045044,7.0,0.400000005960464,0.348461717367172,0.117851130664349,6.125,0.144337564706802,,,0.0,3.0,3.11111116409302,0.666666686534882,0.0,0.00121357454918325,0.0,0.0,0.0,-0.000279268540907651,0.20412415266037,1.79999995231628,0.0,-0.000278649618849158,7.73231601715088,,5.0,-4.63812102680095e-05,3.96540641784668,380.579162597656,0.0,1.0,-2.44767352342024e-06,1.0,,,395.764465332031,5.0,444.308013916016,0.0,,64.0,321.839263916016,0.102062076330185,0.492799282073975,,118.681030273438,0.0721687823534012,0.594861328601837,0.0,,5.09385824203491,,0.492799282073975,60.0,,0.0,0.0,2.97134375572205,,0.0320750139653683,0.253933906555176,,0.0,1.83915197849274
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.0,0.0437819585204124,1.39559316635132,8.0,4.32777738571167,16.8196258544922,1.95609426498413,4.0,6.89726161956787,1.48693943023682,3.05996179580688,10.9692344665527,1.86484360694885,1994.05004882812,1.96998369693756,9.8835334777832,0.0,26.8723449707031,1.34899568557739,7.27757406234741,0.0,25.9925518035889,0.753469526767731,0.786048769950867,6.30724716186523,36.0953903198242,4.09960126876831,39.317195892334,0.300000011920929,3.33329963684082,0.64108020067215,19.3263893127441,1.81424129009247,3.0,0.0,0.0,45.3047866821289,9.474609375,0.428571432828903,0.0,0.460017919540405,0.052069615572691,0.0,,-0.217294499278069,1.61520767211914,6.09418296813965,1.0,0.0593535155057907,12.6762380599976,0.0,4.0,-0.117039069533348,19.0980911254883,1420.81787109375,0.212690398097038,1.0,0.107999637722969,10.0,0.0,0.0,1595.26159667969,2.0,2066.02978515625,0.0,0.0,1150.0,2217.919921875,0.0555555559694767,2.87188720703125,1.0,2230.19287109375,0.182469829916954,5.10298681259155,1.0,0.0,13.6243925094604,0.0,6.22625827789307,392.0,0.0,0.0,0.92028933763504,8.40971183776855,0.0,0.020833333954215,1.04144847393036,1.0,0.970983564853668,6.39900779724121
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,1.29685282707214,0.117741622030735,1.47128522396088,0.0,3.46250462532043,16.1125202178955,7.77146196365356,6.0,3.27389073371887,1.49078774452209,2.23682713508606,10.4523973464966,6.40648508071899,1654.03002929688,1.2901850938797,9.57104778289795,0.0,23.079963684082,0.725323855876923,7.27881050109863,0.0,24.1632976531982,0.687974810600281,0.209164381027222,5.45541572570801,32.3847160339355,4.05596828460693,31.9942226409912,0.5,2.72839641571045,0.900179088115692,18.3402652740479,1.20028328895569,0.0,0.0,0.0,24.3570995330811,8.74089527130127,1.0,0.25,0.221172869205475,0.0745356008410454,0.0,27.9599990844727,-0.186606049537659,1.67076325416565,5.86419773101807,0.0,0.165028631687164,6.14065170288086,0.0,8.0,-0.158543229103088,12.7102041244507,1387.87707519531,0.235702261328697,4.0,0.112170286476612,0.0,0.0,0.0,1542.56420898438,6.0,2000.84338378906,0.0,1.0,1261.0,1882.27136230469,0.136082768440247,3.12910223007202,0.0,1428.86767578125,0.368390560150146,4.07780075073242,0.0,0.0,13.9604425430298,2.0,5.09798383712769,493.0,0.0,0.0,0.0,7.40329027175903,0.0,0.0481125228106976,1.28525996208191,0.0,0.0,5.73448991775513
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.0833333358168602,0.147609978914261,2.34762477874756,2.0,4.33819580078125,19.5934944152832,1.50225532054901,4.0,10.0921936035156,2.77377724647522,2.88491129875183,12.1668100357056,3.23540425300598,1199.10998535156,1.86367797851562,11.386176109314,0.0,49.3350105285645,0.98779582977295,9.14730930328369,0.0,35.3342971801758,0.744076907634735,0.587563931941986,7.57652282714844,55.9228210449219,5.15545129776001,64.8817825317383,0.461538463830948,3.44541645050049,1.00164437294006,22.2908096313477,2.49416971206665,0.0,0.0,0.0,67.1819458007812,9.46745586395264,0.857142865657806,0.0,0.886712074279785,0.207344710826874,0.0,,-0.559253811836243,2.25423812866211,5.09342575073242,1.0,0.29700893163681,1.57780849933624,3.0,5.0,-0.28104293346405,11.0652961730957,1594.91943359375,0.768694400787354,4.0,0.130621001124382,2.0,0.0,2.0,1875.72497558594,2.0,2650.70825195312,0.078567422926426,2.0,1687.0,2735.28344726562,0.303412228822708,5.29610776901245,1.0,2494.30322265625,0.617656052112579,8.33028793334961,2.0,0.0,15.3218173980713,0.0,11.1513414382935,526.0,1.0,0.0288675129413605,0.111111111938953,8.43720054626465,0.0,0.0925863832235336,1.94238328933716,2.0,0.471404522657394,6.36074876785278
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,1.42173683643341,0.204523503780365,2.34572005271912,1.0,4.82290697097778,22.4325103759766,6.40968894958496,3.0,4.62200021743774,2.44044899940491,3.28390169143677,14.7261657714844,5.37931966781616,3166.07006835938,2.03958749771118,14.0650482177734,0.0,35.1778411865234,0.955175757408142,10.1158876419067,0.0,36.5707473754883,0.975184500217438,0.522760212421417,8.48501682281494,51.9783363342285,6.22382640838623,49.0339584350586,0.5,3.89522290229797,1.89100027084351,25.6198348999023,2.68826079368591,0.0,0.0,0.20412415266037,46.5877494812012,11.9234399795532,1.0,0.25,0.625993251800537,0.12015949934721,0.400594353675842,,-0.283996939659119,3.11484742164612,8.06584358215332,2.0,-0.0151806613430381,11.0891923904419,0.0,10.0,-0.102268852293491,16.3088397979736,1874.20678710938,0.365856766700745,6.0,0.0556135140359402,1.0,0.0,0.0,2135.89038085938,9.0,2886.197265625,0.078567422926426,1.0,3340.0,2660.28442382812,0.453641355037689,4.28997325897217,3.0,2360.06176757812,0.590638935565948,6.93486785888672,1.0,0.0,18.7400798797607,1.0,8.57505989074707,924.0,1.0,0.0430331490933895,0.0,10.412296295166,0.0,0.188332498073578,1.81360375881195,1.0,0.543690204620361,8.65423011779785
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.577757060527802,0.0614002831280231,1.51105725765228,0.0,2.9913158416748,15.7151784896851,2.00414514541626,4.0,4.32963848114014,1.87703907489777,1.79952001571655,8.93735885620117,5.36573028564453,709.090026855469,1.24403214454651,9.91368865966797,0.0,33.6772689819336,0.64859277009964,6.53552770614624,0.0,31.4720516204834,0.691609859466553,0.346795320510864,4.00502729415894,51.273250579834,3.41095876693726,45.5094223022461,0.444444447755814,2.04468035697937,1.05971682071686,18.0499992370605,1.35135185718536,1.0,0.0,0.0595393516123295,34.4396209716797,6.40582704544067,0.800000011920929,0.25,0.669961452484131,0.185758993029594,0.0,87.1399993896484,-0.306460589170456,3.42009282112122,4.76470565795898,1.0,-0.213711097836494,0.333333343267441,3.0,4.0,0.20729586482048,5.9111213684082,1220.27478027344,2.04636240005493,3.0,0.0475256852805614,0.0,0.0,0.0,1399.18811035156,2.0,1991.07641601562,0.0,0.0,804.0,1965.10925292969,0.0555555559694767,6.36481714248657,0.0,1605.30102539062,0.189678534865379,5.76384973526001,1.0,0.0,11.3666276931763,1.0,7.62014389038086,280.0,1.0,0.0,0.595275402069092,6.21756982803345,0.0,0.020833333954215,1.5284651517868,2.0,0.0,5.10458946228027
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.908560276031494,0.0,0.272406101226807,1.0,0.999393343925476,5.91421365737915,3.30192732810974,0.0,0.0,0.0,0.102062076330185,3.12132024765015,0.0,214.009994506836,0.0,2.87132024765015,0.0,7.77446889877319,0.0,1.91421353816986,0.0,6.33209180831909,0.768234312534332,0.0,0.25,8.99627590179443,0.0,6.66418409347534,0.5,0.0,0.525750935077667,7.0,0.0,1.0,0.0,0.079056940972805,1.0,2.34375,1.0,0.0,0.0844352319836617,0.0,0.0,20.2299995422363,-0.0301410686224699,1.20710682868958,2.66666674613953,0.0,-0.0126671520993114,0.5,0.0,0.0,0.000635935924947262,0.0,256.9697265625,0.0,2.0,-4.53322791145183e-05,1.0,0.0,0.0,253.423736572266,0.0,292.965393066406,0.0,0.0,44.0,174.417388916016,0.0,1.70710682868958,0.0,24.9295864105225,0.0,1.0,0.0,0.0,4.73167085647583,0.0,0.0,34.0,0.0,0.0,0.0,2.32294201850891,0.0,0.0,0.626202881336212,0.0,0.0,1.77174508571625
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,1.60356748104095,0.0505042672157288,2.20140957832336,0.0,2.98600840568542,10.930721282959,0.0,0.0,1.65096366405487,2.22962236404419,1.82686865329742,6.37522745132446,3.77047395706177,842.059997558594,1.01926302909851,6.43642997741699,0.0,22.3421745300293,0.72777646780014,4.69280290603638,0.0,19.0563793182373,0.584425568580627,0.466049015522003,3.51274609565735,27.6357707977295,2.06527900695801,31.883472442627,0.428571432828903,1.25112187862396,1.72354829311371,12.0714282989502,0.874857902526855,0.0,0.0,0.288675129413605,25.6315822601318,4.24489784240723,0.75,1.0,0.268598765134811,0.292894273996353,0.0,,-0.130628883838654,2.03544330596924,2.53439998626709,1.0,-0.0144954202696681,0.0,0.0,0.0,-0.0335677973926067,0.0,1007.70196533203,0.628930926322937,3.0,0.0521466694772243,1.0,0.0,0.0,1140.0166015625,0.0,1578.50500488281,0.0,1.0,284.0,1519.49462890625,0.0555555559694767,3.39415693283081,0.0,1103.51623535156,0.17817260324955,5.17769384384155,1.0,1.0,9.81225776672363,0.0,6.40128183364868,144.0,2.0,0.0,0.0,5.78068113327026,1.0,0.0186339002102613,1.90344846248627,1.0,0.0,5.33920860290527
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,0.11434417963028,1.70420050621033,0.0,3.44985365867615,16.0161437988281,0.0,7.0,15.1241436004639,2.05662989616394,2.38159418106079,10.3799180984497,0.0,834.070007324219,1.62139940261841,10.0367803573608,0.0,27.4212837219238,0.926616668701172,8.61163425445557,0.0,26.6567363739014,,0.529114484786987,7.13195848464966,41.3134727478027,5.547278881073,48.6331558227539,0.5,4.11344289779663,0.687337934970856,16.84375,2.80223941802979,5.0,0.0,0.0,44.1858177185059,6.48148155212402,1.0,0.0,0.730861186981201,0.115376368165016,0.0,127.449996948242,-0.126953318715096,1.96120929718018,3.16534781455994,0.0,-0.251307457685471,2.60102272033691,0.0,1.0,-0.146527543663979,15.9185342788696,1322.07177734375,0.62265956401825,0.0,0.230812728404999,12.0,0.0,0.0,1593.6826171875,5.0,2329.41552734375,0.0,0.0,986.0,2463.5390625,0.168957859277725,4.74640226364136,1.0,2039.6943359375,0.533011436462402,7.5570855140686,1.0,0.0,11.0940160751343,0.0,11.1309700012207,368.0,0.0,0.0,2.4663667678833,6.34999465942383,0.0,0.0618999414145947,1.31305491924286,1.0,1.41714465618134,4.93372344970703
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.0,0.0498838983476162,1.07178688049316,0.0,2.02767515182495,12.4556655883789,0.666666686534882,4.0,5.45069169998169,1.15734958648682,1.22511601448059,7.34111166000366,2.30526971817017,289.079986572266,0.715298771858215,7.15036106109619,0.0,20.9523086547852,0.334464758634567,5.15594100952148,0.0,19.0445117950439,0.611343741416931,0.112344652414322,3.84511208534241,27.5937900543213,2.87405204772949,29.4842166900635,0.333333343267441,2.1725332736969,0.46669140458107,14.0625,0.786863386631012,1.0,0.0,0.0,28.8404808044434,5.55765581130981,0.5,0.0,0.214048847556114,0.107677571475506,0.0,112.360000610352,-0.0482692793011665,1.63128232955933,3.25,1.0,0.0228537023067474,0.5,0.0,4.0,0.0647455826401711,5.67623996734619,737.714416503906,0.595967054367065,1.0,-0.147315219044685,0.0,2.0,0.0,857.123779296875,2.0,1187.60485839844,0.0,0.0,408.0,1204.37585449219,0.0555555559694767,3.47864675521851,0.0,920.047607421875,0.151780605316162,4.55761384963989,1.0,0.0,8.12933444976807,0.0,6.33161878585815,158.0,0.0,0.0,2.07621812820435,4.05581760406494,0.0,0.020833333954215,0.9360431432724,4.0,0.0,3.00028252601624
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,1.74896919727325,0.0,5.44970560073853,3.0,6.1216926574707,11.8973407745361,4.15736055374146,0.0,0.25,6.20048666000366,5.14186000823975,6.9696741104126,3.19577169418335,1159.05004882812,3.25746941566467,5.99574851989746,0.0,34.4548568725586,2.11401557922363,3.92992234230042,0.0,34.3120613098145,0.716332018375397,1.00390303134918,2.86220788955688,46.8755722045898,1.53402709960938,37.5733680725098,0.5,0.853501558303833,2.09599328041077,15.0,0.34552201628685,0.0,1.0,0.16778901219368,36.1652183532715,7.30246925354004,1.0,0.0,0.284359306097031,0.0,0.0,86.7099990844727,-0.241308927536011,1.50412690639496,6.22222232818604,0.0,0.20266580581665,0.56462162733078,0.0,0.0,-0.098823457956314,2.21041893959045,1027.95495605469,0.0,6.0,-0.0204157624393702,4.0,0.0,0.0,1107.3515625,0.0,1335.33129882812,0.0,0.0,386.0,1297.45678710938,0.0,2.12605309486389,1.0,1253.4677734375,0.0,3.61805701255798,0.0,0.0,12.2131633758545,0.0,3.96677088737488,164.0,0.0,0.0,0.0,7.98739242553711,2.0,0.0,3.26287221908569,1.0,0.5,7.9396915435791
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.0,0.103810988366604,1.52228581905365,0.0,3.73855066299438,16.4493827819824,0.0,4.0,5.63006162643433,1.74407553672791,2.43786215782166,10.9485082626343,0.0,863.070007324219,1.69425964355469,10.5998106002808,0.0,32.9456062316895,0.939475119113922,8.17261028289795,0.0,35.3634338378906,0.821185827255249,0.576150417327881,6.48517751693726,44.3205490112305,5.40375137329102,44.0454406738281,0.5,3.66796112060547,0.790209114551544,17.8111991882324,2.82216215133667,2.0,0.0,0.0323152802884579,38.0454406738281,7.48611116409302,1.0,1.0,0.330427646636963,0.131484463810921,0.0,107.699996948242,-0.121894910931587,2.38902163505554,4.34567880630493,0.0,-0.0595823004841805,10.8801965713501,0.0,14.0,-0.00379008566960692,17.2312812805176,1611.57250976562,0.652834713459015,0.0,0.0678284093737602,0.0,0.0,0.0,1881.17858886719,10.0,2662.93310546875,0.0,0.0,1236.0,2637.3544921875,0.225659012794495,4.14052724838257,0.0,2147.30981445312,0.366992384195328,5.68380975723267,0.0,0.0,12.245964050293,2.0,7.66769027709961,453.0,0.0,0.0,1.5,7.45955228805542,0.0,0.0769646093249321,1.33779466152191,2.0,0.0,5.62574052810669
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.516459047794342,0.0,3.88547134399414,1.0,6.72856330871582,9.61288452148438,0.825481832027435,0.0,0.0,1.85276019573212,3.07140851020813,5.57582759857178,0.814325273036957,397.070007324219,1.79480946063995,4.5698618888855,1.0,32.5893135070801,0.954594135284424,3.64472055435181,0.0,30.6388301849365,0.737047791481018,0.212132036685944,1.40253889560699,38.5858688354492,0.901047587394714,30.2580890655518,0.428571432828903,0.594861328601837,2.26160097122192,12.0,0.144337564706802,1.0,1.0,0.335410207509995,17.4464111328125,5.61224508285522,0.75,0.0,0.478371769189835,0.0,0.5,118.25,-0.358653157949448,1.215451836586,4.59183692932129,1.0,0.239044800400734,0.0,0.0,0.0,-0.154271006584167,1.0,666.173950195312,0.0,1.0,-0.135061085224152,0.0,0.0,0.0,704.431762695312,0.0,833.663330078125,0.0,0.0,218.0,724.608337402344,0.0,2.32490611076355,2.0,475.894866943359,0.0,2.09136271476746,1.0,0.0,9.70916080474854,1.0,1.24075376987457,120.0,0.0,0.0,0.0,7.31228303909302,1.0,0.0,4.25147008895874,0.0,0.400000005960464,8.24953651428223
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.224999994039536,2.0,0.956023514270782,4.40577745437622,0.0,0.0,0.0,0.0,0.597213566303253,2.8938467502594,0.0,114.029998779297,0.150000005960464,2.38962864875793,0.0,12.847728729248,0.0,1.64384686946869,1.0,8.33452606201172,0.734724938869476,0.0,1.12993609905243,11.9192867279053,0.288675129413605,5.33957052230835,0.333333343267441,0.0,0.150000005960464,4.16666650772095,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.5,0.5,0.155081227421761,0.0,0.0,63.189998626709,-0.111370421946049,0.288675129413605,0.979591846466064,0.0,0.0383092723786831,1.0,0.0,0.0,-0.00447946460917592,1.0,306.804779052734,0.0,2.0,0.0,0.0,0.0,0.0,315.960357666016,0.0,352.726928710938,0.144337564706802,0.0,26.0,90.0037307739258,0.144337564706802,0.40824830532074,0.0,0.0,0.0,0.433012694120407,1.0,0.0,4.20306777954102,1.0,0.0,29.0,1.0,0.0559016987681389,0.0,2.31420826911926,0.0,0.0750000029802322,0.212132036685944,0.0,0.0,1.55571103096008
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.0,0.0226804614067078,0.378841519355774,2.0,1.8179452419281,11.0960121154785,0.0,1.0,0.825481832027435,0.292058408260345,1.15537774562836,7.18154048919678,0.0,690.049987792969,0.664107263088226,6.1696605682373,0.0,16.7999401092529,0.312156647443771,3.90781426429749,0.0,16.1632976531982,0.800018429756165,0.160451516509056,3.15339183807373,20.3261127471924,1.91163158416748,16.1632976531982,0.5,1.05016076564789,0.252519905567169,13.0666666030884,0.652908384799957,0.0,0.0,0.0,15.1046934127808,7.30246925354004,1.0,0.5,0.183363944292068,0.0,0.0,97.7799987792969,-0.162602126598358,0.901047587394714,6.22222232818604,0.0,0.137566208839417,9.56307411193848,0.0,5.0,-0.115240670740604,5.81609010696411,780.186218261719,0.0,1.0,0.06144829839468,1.0,0.0,0.0,824.640808105469,5.0,956.5380859375,0.0,0.0,450.0,815.356872558594,0.102062076330185,1.03950572013855,0.0,658.674743652344,0.0721687823534012,1.61026334762573,2.0,1.0,8.37831497192383,0.0,1.32316255569458,235.0,2.0,0.0,0.0,4.65646553039551,0.0,0.0320750139653683,0.330944657325745,0.0,0.0,3.07605028152466
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.500584125518799,0.0,1.02661406993866,14.0,5.05840015411377,19.6231098175049,8.03979301452637,0.0,1.06664621829987,0.912182211875916,2.90082335472107,12.5656108856201,2.24943399429321,3839.0400390625,1.89997231960297,9.48250579833984,0.0,29.0978755950928,1.04085147380829,6.8658275604248,0.0,26.9925518035889,0.894692957401276,0.427991777658463,4.40548419952393,31.5414905548096,3.22417974472046,32.3209190368652,0.473684221506119,2.0799458026886,0.526099443435669,26.0,1.09640455245972,0.0,0.0,0.0,31.3209190368652,18.3673477172852,0.899999976158142,0.0,0.536209285259247,0.0,0.142857149243355,52.5999984741211,-0.334569275379181,0.98559856414795,15.7526750564575,2.0,0.124197535216808,16.182544708252,0.0,0.0,-0.0349373295903206,12.4563493728638,1303.87524414062,0.0,6.0,0.0354279801249504,12.0,0.0,0.0,1337.68701171875,0.0,1472.62731933594,0.0,0.0,2351.0,1475.82543945312,0.0,1.80209517478943,2.0,1392.97229003906,0.0,1.96531772613525,2.0,0.0,17.6871891021729,0.0,2.02986979484558,720.0,0.0,0.0,0.142857149243355,10.8788709640503,0.0,0.0,1.03025674819946,2.0,1.06904494762421,7.40613651275635
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,0.0955731347203255,3.18857359886169,0.0,3.62600493431091,11.0414514541626,0.0,6.0,9.1254653930664,4.06783056259155,2.02002215385437,6.37478542327881,0.0,14.0799999237061,1.01001107692719,6.11695098876953,0.0,54.4726943969727,0.458130538463593,5.3014235496521,0.0,25.0318050384521,0.488642752170563,0.13349212706089,3.83057880401611,42.2883987426758,2.21158576011658,81.9136734008789,0.333333343267441,1.1485595703125,0.801852881908417,12.0714282989502,0.42459636926651,0.0,0.0,0.0,78.7167434692383,4.24489784240723,0.5,0.0,0.229722589254379,0.394132077693939,0.0,34.1399993896484,0.0272514652460814,1.4066948890686,2.02040815353394,0.0,-0.0752719342708588,0.0,0.0,6.0,-0.122439339756966,0.0,1083.04675292969,0.683855593204498,0.0,-0.0322349928319454,0.0,1.0,5.0,1269.25231933594,0.0,1798.45141601562,0.0,0.0,268.0,1833.33618164062,0.0370370373129845,3.83057880401611,0.0,1116.6455078125,0.206568524241447,6.0276346206665,0.0,0.0,9.93317699432373,0.0,8.44773578643799,128.0,0.0,0.0,0.5,4.92348861694336,0.0,0.015625,2.38675689697266,2.0,0.0,4.0654501914978
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,0.153978303074837,1.55003809928894,0.0,3.97399973869324,14.6564893722534,0.811975300312042,4.0,4.70796251296997,1.71054637432098,2.89336085319519,10.2415151596069,1.12478840351105,1024.06005859375,2.03223919868469,9.02552795410156,0.0,29.7566547393799,1.24576437473297,7.34465789794922,0.0,28.3329582214355,0.831657648086548,0.816305100917816,6.01191520690918,41.305248260498,4.795569896698,37.171085357666,0.461538463830948,3.18878483772278,0.657960414886475,15.8790168762207,2.48748064041138,1.0,0.0,0.0,32.3316383361816,7.51300716400146,0.857142865657806,1.5,0.412265479564667,0.020833333954215,0.0,,-0.400818735361099,1.23438096046448,4.26035499572754,0.0,0.360644429922104,9.22886180877686,0.0,12.0,-0.303841650485992,12.3759098052979,1506.81665039062,0.0833333358168602,0.0,0.231905117630959,0.0,0.0,0.0,1748.44152832031,8.0,2365.98657226562,0.096225045621395,0.0,1035.0,2143.92236328125,0.374227613210678,2.47339200973511,1.0,1800.95959472656,0.487523853778839,3.8482882976532,1.0,0.0,12.2235727310181,1.0,4.91855812072754,442.0,2.0,0.0360843911767006,0.0,7.26859760284424,1.0,0.113935373723507,1.13754570484161,0.0,0.5,5.57644748687744
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,0.358774691820145,3.40512537956238,2.0,3.06044721603394,11.9746913909912,0.0,3.0,1.5,4.19068765640259,2.68509030342102,7.30707883834839,0.0,336.059997558594,1.65385806560516,8.21418285369873,0.0,55.3382377624512,0.713439524173737,4.56915760040283,0.0,27.4228706359863,0.756635546684265,0.465789467096329,4.23251533508301,61.4646072387695,3.02530527114868,35.6584358215332,0.428571432828903,1.53140902519226,2.92533493041992,12.4567470550537,0.905484139919281,0.0,0.0,0.56646341085434,59.6902694702148,4.03292179107666,0.75,0.0,0.352139979600906,0.0897791907191277,0.0,,-0.152213901281357,2.89213728904724,3.02972650527954,0.0,0.0288239698857069,3.5395290851593,0.0,5.0,-0.0950807183980942,7.58543252944946,1275.19543457031,0.216506347060204,2.0,0.0345759019255638,1.0,0.0,5.0,1500.52685546875,3.0,1943.4736328125,0.0,0.0,422.0,1755.93395996094,0.451057553291321,2.71907210350037,1.0,1671.271484375,0.719786286354065,5.12033081054688,0.0,0.0,11.7239799499512,0.0,7.11767816543579,187.0,0.0,0.0,0.0,6.37024402618408,0.0,0.239314198493958,1.85770428180695,0.0,0.0,7.12198448181152
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,1.52452218532562,0.0633399710059166,2.05764985084534,1.0,3.67634153366089,14.4662551879883,4.24505424499512,3.0,1.89484846591949,1.73209011554718,2.59409713745117,8.8979959487915,4.96909332275391,1339.06005859375,1.21840238571167,8.18744468688965,0.0,33.4615631103516,0.812628924846649,5.51601457595825,0.0,32.4831008911133,0.899921596050262,0.385160058736801,4.93580198287964,39.388542175293,2.7502920627594,42.2247505187988,0.5,2.05519866943359,0.891286194324493,17.0526313781738,1.06612694263458,0.0,1.0,0.0228331927210093,36.9753074645996,7.69526624679565,1.0,0.0,0.444013297557831,0.102062076330185,0.5,82.6699981689453,-0.440693289041519,1.9415180683136,5.47919130325317,0.0,0.405420958995819,1.93097877502441,0.0,5.0,-0.176020309329033,6.11400985717773,1049.50805664062,0.117851130664349,5.0,-0.0648840069770813,1.0,0.0,0.0,1150.36511230469,3.0,1488.306640625,0.0,0.0,738.0,1451.59204101562,0.0680413842201233,2.866854429245,2.0,1271.87658691406,0.164266422390938,5.26436519622803,0.0,0.0,13.1371536254883,0.0,5.40619039535522,289.0,1.0,0.0,0.0,7.87600564956665,1.0,0.0240562614053488,1.48969662189484,1.0,1.0,5.69394445419312
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,0.5,0.0918058082461357,2.18428802490234,0.0,5.33173513412476,25.5872116088867,3.13917946815491,6.0,10.8246412277222,2.40214872360229,3.43300366401672,16.5787372589111,4.68361234664917,2291.09008789062,2.23324537277222,15.6707019805908,0.0,50.2622680664062,1.20035684108734,11.8141860961914,0.0,42.8561096191406,0.861746847629547,0.622400879859924,9.32054233551025,66.4170913696289,7.36962747573853,69.3166122436523,0.5,4.78556680679321,1.20931839942932,29.5544185638428,3.23324394226074,0.0,0.0,0.0134987309575081,66.4940414428711,13.6930475234985,1.0,0.0,0.858286559581757,0.199823915958405,0.200000002980232,71.3499984741211,-0.442383587360382,3.35943198204041,8.77198314666748,1.0,-0.0672165527939796,14.5121641159058,3.0,16.0,0.291839957237244,24.5746726989746,2124.35913085938,0.866504967212677,3.0,-0.322464466094971,2.0,0.0,1.0,2447.35620117188,12.0,3305.8134765625,0.0,0.0,4160.0,3428.24951171875,0.253436774015427,5.99612665176392,2.0,3203.98608398438,0.329381465911865,8.18830871582031,1.0,0.0,19.5999984741211,0.0,10.7099618911743,1011.0,1.0,0.0,0.0,11.022518157959,0.0,0.0839090570807457,1.99712836742401,1.0,0.534522473812103,8.39924049377441
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,1.62865054607391,0.656903982162476,2.84829187393188,4.0,5.44218969345093,18.0267333984375,4.50471115112305,1.0,5.31624794006348,3.06349778175354,3.73289752006531,11.8750476837158,6.24484920501709,2649.03002929688,2.50396299362183,11.4226684570312,,27.3234062194824,1.29267776012421,8.3823709487915,,28.6604595184326,0.85044813156128,0.730247676372528,6.8114652633667,38.7670211791992,5.10267877578735,33.988826751709,0.466666668653488,2.94622039794922,1.86685609817505,19.7530860900879,1.96376800537109,0.0,,0.16666667163372,35.0953903198242,8.34714031219482,0.875,0.0,0.443552732467651,0.193447262048721,0.25,39.439998626709,-0.235689505934715,2.38108277320862,5.04166650772095,1.0,0.0590870305895805,11.5209045410156,,6.0,-0.121481396257877,15.2958040237427,1549.29528808594,0.282117545604706,6.0,0.134320378303528,3.0,0.0,,1802.11047363281,5.0,2282.83447265625,0.614044845104218,0.0,1786.0,1956.80554199219,1.20906007289886,3.77821469306946,,1857.62939453125,1.42517483234406,5.55375480651855,2.0,0.0,15.8266744613647,0.0,6.86221694946289,622.0,0.0,0.475270658731461,0.0,9.34814643859863,,0.640454173088074,2.52641367912292,,0.577350258827209,8.44567012786865
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,0.133903786540031,1.64169728755951,0.0,3.94584107398987,15.5267333984375,0.811975300312042,4.0,4.70796251296997,1.8169618844986,2.73677349090576,10.6690349578857,1.12478840351105,1059.06994628906,1.86054420471191,9.43705081939697,0.0,31.5311241149902,1.09915542602539,8.02217483520508,0.0,31.8893566131592,0.930250704288483,0.714479506015778,6.36507511138916,43.9694328308105,5.01712369918823,42.4994506835938,0.461538463830948,3.36748886108398,0.62724781036377,16.84375,2.63830661773682,1.0,0.0,0.0,37.6600074768066,7.71349859237671,0.857142865657806,1.5,0.479863971471786,0.0798326954245567,0.0,,-0.40420737862587,1.35191607475281,4.11033010482788,0.0,0.343611121177673,9.22886180877686,0.0,12.0,-0.302956193685532,12.3759098052979,1641.39990234375,0.27578341960907,0.0,0.202382758259773,0.0,0.0,0.0,1923.25390625,8.0,2661.39819335938,0.096225045621395,0.0,1138.0,2538.46484375,0.374227613210678,3.20671892166138,1.0,2149.54321289062,0.465451836585999,4.80364608764648,1.0,0.0,12.2741861343384,1.0,6.30893564224243,461.0,2.0,0.0360843911767006,0.111111111938953,7.26495885848999,0.0,0.113935373723507,1.26727521419525,1.0,0.471404522657394,5.42807340621948
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.0,0.0263114888221025,0.615215361118317,1.0,1.84429216384888,10.5520420074463,0.995267927646637,2.0,2.00414514541626,0.546553790569305,1.14014768600464,6.63022899627686,1.19389832019806,394.040008544922,0.666793763637543,5.7958869934082,0.0,23.6216793060303,0.308752596378326,4.14483785629272,0.0,16.9482917785645,0.901683270931244,0.190750971436501,2.99296975135803,22.0000343322754,2.11055469512939,23.2123699188232,0.444444447755814,1.26173257827759,0.330037713050842,12.0714282989502,0.908465802669525,1.0,0.0,0.0,19.3980274200439,5.77777767181396,0.800000011920929,0.0,0.319087892770767,0.0240562614053488,0.0,49.6599998474121,-0.115065261721611,1.01474142074585,3.96000003814697,1.0,-0.0744911357760429,4.25141477584839,0.0,6.0,0.0461551249027252,9.17985534667969,737.130737304688,0.117851130664349,2.0,0.00142530095763505,0.0,0.0,1.0,803.393310546875,4.0,1004.70336914062,0.0,0.0,336.0,920.323181152344,0.0833333358168602,1.73148417472839,0.0,690.297912597656,0.107038088142872,2.31310272216797,2.0,0.0,8.45307636260986,1.0,2.45899152755737,186.0,0.0,0.0,0.125,4.60164880752563,0.0,0.0277777779847383,0.527670443058014,1.0,0.0,3.02995920181274
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.5,0.0653127580881119,0.832568526268005,0.0,2.27131295204163,10.7151784896851,1.12924325466156,3.0,2.40685200691223,0.961604595184326,1.06239056587219,6.50290775299072,1.8685519695282,394.049987792969,0.713097870349884,6.09064865112305,,30.9199523925781,0.335849225521088,4.54996919631958,,19.0664920806885,0.942065834999084,0.168016538023949,2.67107915878296,28.6062393188477,2.12895488739014,35.3469047546387,0.5,1.23252642154694,0.670190572738647,12.0714282989502,0.735593199729919,,,0.0,19.508487701416,5.18559551239014,1.0,0.0,0.263285994529724,0.151864215731621,0.0,35.8300018310547,-0.211180791258812,1.24456429481506,3.59183669090271,0.0,0.164931923151016,1.65096366405487,,6.0,-0.107838593423367,6.4474196434021,851.107299804688,0.402368932962418,0.0,0.0185884088277817,0.0,0.0,,937.197570800781,3.0,1199.36389160156,0.0,1.0,321.0,1064.66394042969,0.0680413842201233,2.66405010223389,,714.386352539062,0.184195280075073,2.31010174751282,1.0,0.0,9.34147834777832,1.0,3.23732423782349,170.0,0.0,0.0,0.0,4.66078186035156,,0.0240562614053488,1.16583096981049,,0.0,3.71904253959656
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.0,0.174161031842232,0.824690282344818,1.0,2.61090803146362,11.6649255752563,1.48600459098816,4.0,3.92513632774353,0.910865664482117,1.80428862571716,8.30966281890869,1.76976454257965,884.030029296875,1.12569379806519,7.51555156707764,0.0,18.079963684082,0.595653831958771,5.46831512451172,0.0,19.9971122741699,0.689618349075317,0.28460219502449,4.745689868927,25.077075958252,3.59728169441223,23.6618518829346,0.444444447755814,2.31022477149963,0.481305956840515,12.055401802063,1.42558884620667,0.0,0.0,0.0,20.6618518829346,5.32544374465942,0.800000011920929,1.5,0.181324198842049,0.0372678004205227,0.0,,-0.151614397764206,1.03025674819946,3.26326751708984,0.0,0.118533045053482,7.41127014160156,0.0,9.0,-0.0335477255284786,11.4511032104492,1016.17602539062,0.0833333358168602,1.0,-0.0346460863947868,2.0,0.0,0.0,1175.66589355469,6.0,1441.07727050781,0.0,0.0,539.0,1378.85009765625,0.306186228990555,1.75726759433746,0.0,1154.00244140625,0.536210417747498,2.83969283103943,0.0,0.0,9.85009288787842,0.0,3.72367429733276,271.0,1.0,0.0,0.0,5.98763275146484,0.0,0.120450302958488,0.669819056987762,0.0,0.0,4.52309703826904
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.458566069602966,0.0518248938024044,1.60421061515808,4.0,3.04065036773682,13.5436058044434,5.12924671173096,3.0,3.30192732810974,1.97361660003662,2.05148530006409,8.65059566497803,3.5051908493042,1138.0400390625,1.33353197574615,6.84548091888428,0.0,27.6216793060303,0.709822356700897,5.72040605545044,0.0,21.446569442749,0.795882046222687,0.34363466501236,4.39829254150391,27.2214088439941,3.44876575469971,34.5335540771484,0.5,2.08665728569031,0.445908010005951,16.0555553436279,1.09568989276886,0.0,0.0,0.0,34.8369598388672,8.22684288024902,1.0,0.0,0.426489025354385,0.0976826399564743,0.0,29.5400009155273,-0.25822725892067,0.885265052318573,4.26666688919067,1.0,0.0738404244184494,5.81049728393555,0.0,4.0,-0.0806569904088974,10.6467142105103,1147.6552734375,0.275708943605423,5.0,0.0490607656538486,1.0,0.0,1.0,1290.78405761719,3.0,1707.10131835938,0.0,1.0,585.0,1881.43640136719,0.0680413842201233,2.42945027351379,1.0,1727.98400878906,0.155437618494034,4.09444189071655,1.0,0.0,11.9580812454224,0.0,6.00496006011963,220.0,0.0,0.0,0.0,6.71203660964966,0.0,0.0240562614053488,1.05579257011414,1.0,0.25,4.28075504302979
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.111111111938953,0.0344681032001972,0.557734251022339,1.0,1.58411419391632,10.5520420074463,2.00593781471252,3.0,2.40685200691223,0.544049918651581,1.07918167114258,6.63022899627686,2.05947661399841,602.039978027344,0.628866016864777,5.83466577529907,0.0,16.268913269043,0.280694365501404,3.91976571083069,0.0,15.4948320388794,0.781320512294769,0.139237225055695,3.25076985359192,20.712760925293,2.28936100006104,19.2144832611084,0.444444447755814,1.36763274669647,0.316794484853745,12.0714282989502,0.818795144557953,1.0,0.0,0.0,16.8548202514648,5.77777767181396,0.800000011920929,0.0,0.29498416185379,0.0196418557316065,0.0,67.8399963378906,-0.144952550530434,1.01474142074585,3.96000003814697,1.0,-0.0213297419250011,2.33481526374817,0.0,6.0,0.0125794867053628,7.18844223022461,703.625732421875,0.117851130664349,3.0,-0.0158577356487513,0.0,0.0,0.0,769.311462402344,3.0,978.442321777344,0.0,0.0,328.0,908.439636230469,0.0680413842201233,1.60537827014923,1.0,700.105895996094,0.164266422390938,2.43320798873901,1.0,1.0,8.31918334960938,1.0,2.93088245391846,182.0,0.0,0.0,0.0,4.39743566513062,0.0,0.0240562614053488,0.435097366571426,0.0,0.142857149243355,2.81415867805481
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,0.0,0.274969905614853,0.0,0.698866784572601,6.07735013961792,0.0,0.0,0.0,0.0,0.0,2.94337558746338,0.5,58.0400009155273,0.0,3.52072596549988,0.0,23.9744453430176,0.0,1.73205077648163,0.0,10.5676584243774,0.649647891521454,0.0,0.0,25.9583568572998,0.0,18.392126083374,0.333333343267441,0.0,1.57687592506409,7.0,0.0,1.0,0.0,0.321428567171097,0.0,1.85185182094574,0.5,0.0,0.310190379619598,0.162194401025772,0.0,37.2999992370605,-0.100523799657822,1.65470051765442,2.66666674613953,1.0,-0.135374665260315,0.0,0.0,0.0,0.0808032751083374,0.0,305.804504394531,0.866025388240814,1.0,0.0,1.0,0.0,2.0,312.799285888672,0.0,369.142578125,0.0,0.0,42.0,178.629241943359,0.0,2.5980761051178,0.0,0.0,0.0,0.577350258827209,1.0,0.0,5.12324857711792,0.0,0.0,29.0,0.0,0.0,0.5,2.31162428855896,0.0,0.0,0.909124553203583,1.0,0.0,2.89884972572327
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,0.16666667163372,0.0665826052427292,1.66108536720276,2.0,3.21914744377136,15.1733617782593,2.46101760864258,3.0,3.14734530448914,1.78663325309753,2.32110929489136,9.45283699035645,1.21331775188446,776.080017089844,1.30274033546448,8.24247455596924,0.0,51.8865509033203,0.725354433059692,6.08982610702515,0.0,36.5924949645996,0.816726863384247,0.328407287597656,5.15679597854614,47.470386505127,3.31582164764404,53.6107788085938,0.5,2.15991997718811,0.666405558586121,18.0499992370605,1.08687102794647,0.0,1.0,0.0186432246118784,64.8224487304688,8.44444465637207,1.0,0.0,0.617927670478821,0.0642559081315994,1.5,54.5699996948242,-0.570042788982391,1.75390350818634,5.37890625,1.0,0.51184868812561,3.54556488990784,0.0,6.0,-0.223836541175842,8.86721420288086,1112.42858886719,0.164266422390938,4.0,-0.117841273546219,0.0,0.0,3.0,1244.20227050781,3.0,1640.80187988281,0.0,0.0,818.0,1699.55114746094,0.0680413842201233,3.14252614974976,3.0,1523.41186523438,0.175366476178169,5.32646226882935,1.0,0.0,13.4294443130493,0.0,6.23861980438232,300.0,0.0,0.0,0.0,7.35693740844727,0.0,0.0240562614053488,1.1301417350769,1.0,1.5,4.93237924575806
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,0.325904011726379,0.434162110090256,3.93861365318298,2.0,5.91994714736938,18.6125202178955,0.757219970226288,0.0,5.50270652770996,4.16813993453979,4.81633806228638,11.7623872756958,4.031494140625,1609.13000488281,2.80532360076904,11.072940826416,0.0,43.7022590637207,1.55746257305145,8.27371883392334,0.0,41.7238388061523,0.76724374294281,0.721895456314087,7.06861877441406,55.8752975463867,4.60740518569946,62.2293128967285,0.461538463830948,3.05520129203796,1.09137368202209,21.3017749786377,1.57993817329407,1.0,0.0,0.0373144708573818,65.7801742553711,9.27392292022705,0.857142865657806,3.63872194290161,0.996331989765167,0.267869472503662,0.090909093618393,,-0.759518623352051,2.52571153640747,5.7362961769104,1.0,0.681259274482727,1.0,0.0,0.0,-0.659790098667145,3.46139478683472,1864.58984375,0.428855359554291,3.0,0.261423617601395,3.0,0.0,0.0,2163.24560546875,0.0,3032.296875,0.117851130664349,0.0,1591.0,2828.87841796875,0.19500832259655,4.35770654678345,2.0,2781.0859375,0.473958820104599,7.58908128738403,3.0,0.0,15.1983518600464,2.0,9.63293838500977,518.0,3.0,0.20412415266037,1.42381393909454,9.28671550750732,1.0,0.299893498420715,2.41969585418701,3.0,1.35477125644684,7.57227277755737
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,0.0,0.0226804614067078,0.855425953865051,2.0,2.75942301750183,15.8280630111694,1.11061310768127,1.0,5.09290552139282,0.858027040958405,1.68989014625549,9.93475914001465,1.36540818214417,1101.06994628906,1.01620769500732,8.70516872406006,0.0,25.592321395874,0.507524609565735,6.29864454269409,0.0,23.4911079406738,0.675000905990601,0.283667802810669,4.43089580535889,31.5937900543213,3.27975034713745,31.8435859680176,0.454545468091965,1.8135826587677,0.497386634349823,19.0476188659668,1.16413712501526,2.0,0.0,0.0,30.926685333252,9.90397834777832,0.833333313465118,0.0,0.692877769470215,0.0387847423553467,0.0,122.209999084473,-0.33358496427536,1.48614585399628,7.19999980926514,3.0,-0.0141092110425234,7.43776512145996,0.0,5.0,0.10906533151865,10.9513111114502,1079.50805664062,0.284517794847488,0.0,-0.299483686685562,4.0,0.0,0.0,1191.82666015625,5.0,1499.11328125,0.0,0.0,1000.0,1488.15100097656,0.102062076330185,2.76513528823853,1.0,1375.42578125,0.0721687823534012,3.41562271118164,3.0,1.0,11.599401473999,1.0,4.54822540283203,352.0,0.0,0.0,1.19526600837708,6.29461050033569,0.0,0.0320750139653683,0.78269076347351,2.0,0.79527074098587,4.42033433914185
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.425695031881332,0.0,0.207299575209618,5.0,1.61673283576965,10.1044483184814,3.80270791053772,0.0,0.333333343267441,0.267751753330231,0.847333788871765,6.16390228271484,1.94416129589081,1000.03002929688,0.577868759632111,4.92570400238037,0.0,15.3234071731567,0.225805878639221,2.78729295730591,0.0,13.6604595184326,0.658377349376678,0.142307013273239,1.68176472187042,15.3246440887451,1.27966940402985,13.5452136993408,0.5,0.574053943157196,0.349240839481354,13.0,0.384779691696167,1.0,0.0,0.0,11.3283681869507,8.59171581268311,1.0,0.0,0.433716803789139,0.0,0.333333343267441,38.689998626709,-0.189228624105453,0.696923434734344,9.91735553741455,0.0,-0.18301248550415,3.56403374671936,0.0,0.0,0.262769639492035,3.01468515396118,510.162658691406,0.0,6.0,-0.0901397466659546,4.0,0.0,0.0,501.488952636719,0.0,517.834533691406,0.0,0.0,324.0,447.406524658203,0.0,0.696923434734344,2.0,406.681976318359,0.0,0.573192954063416,0.0,0.0,8.95394420623779,0.0,0.807677507400513,182.0,0.0,0.0,0.0,5.03823041915894,0.0,0.0,0.260428100824356,0.0,0.471404522657394,3.4214403629303
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,1.04443967342377,0.337295293807983,6.98407697677612,5.0,9.67719078063965,37.0703392028809,10.0068845748901,0.0,10.5487842559814,7.70030403137207,7.09108352661133,23.2954025268555,9.04870414733887,8786.1396484375,4.05721950531006,23.3534145355225,0.0,60.4280853271484,2.88252711296082,17.3066139221191,0.0,59.1438407897949,0.852301120758057,1.51149070262909,15.0360908508301,91.0571899414062,9.16255855560303,99.3896560668945,0.368421047925949,7.75274085998535,2.96679353713989,42.7376289367676,4.48212814331055,6.0,0.0,0.260422736406326,117.581680297852,17.6399993896484,0.583333313465118,0.0,1.57714867591858,0.368632912635803,1.42467141151428,,-0.595368981361389,6.00155115127563,11.2753019332886,2.0,-0.0931890979409218,20.6013145446777,0.0,10.0,-0.405393540859222,26.9369201660156,3426.56909179688,1.11297833919525,5.0,0.444290906190872,16.0,0.0,0.0,4018.89721679688,0.0,5601.2978515625,0.246399641036987,0.0,9479.0,6115.05078125,0.515291273593903,10.4166202545166,5.0,6469.96630859375,0.922935426235199,19.2524585723877,2.0,1.0,29.2009086608887,0.0,24.3240127563477,1539.0,0.0,0.116153903305531,3.47503423690796,17.0175914764404,0.0,0.216755107045174,4.62308788299561,2.0,5.69205045700073,14.4987983703613
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,3.91190552711487,0.1397545337677,4.37460660934448,11.0,8.08390712738037,25.4658908843994,14.1907005310059,6.0,9.34417724609375,5.23498916625977,5.55687665939331,15.9310474395752,14.5930967330933,6447.02978515625,3.8485734462738,15.1101484298706,0.0,36.3234062194824,2.95050573348999,10.9834671020508,0.0,36.6604614257812,0.889729261398315,1.50791144371033,8.41244316101074,52.763298034668,6.65273094177246,55.3209190368652,0.476190477609634,5.04190731048584,2.27511954307556,30.225305557251,2.93324780464172,0.0,0.0,0.102062076330185,52.988826751709,14.0741357803345,0.90909093618393,0.0,0.380819082260132,0.201282918453217,0.200000002980232,,-0.197958528995514,3.30622220039368,9.43638515472412,1.0,0.0370870716869831,13.1348848342896,0.0,2.0,-0.0235387235879898,17.738374710083,2360.58813476562,0.480936348438263,9.0,-0.0683582946658134,11.0,0.0,0.0,2677.45654296875,0.0,3676.16918945312,0.0,0.0,4371.0,3893.51318359375,0.0959625989198685,5.73563528060913,2.0,3534.02685546875,0.358312129974365,8.45338439941406,1.0,0.0,23.7349700927734,0.0,12.3072719573975,1118.0,0.0,0.0,0.0,13.931923866272,0.0,0.0411405190825462,3.52833533287048,1.0,0.534522473812103,12.0156393051147
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.916486442089081,0.113878808915615,3.47556567192078,2.0,5.00952100753784,13.7591485977173,1.89148318767548,0.0,1.31037068367004,2.82057118415833,3.93330073356628,8.41483306884766,3.10068774223328,1215.08996582031,1.57692515850067,7.73736953735352,1.0,40.8942909240723,1.187131524086,5.3864049911499,0.0,35.3296318054199,0.635661542415619,0.712540686130524,4.74306106567383,47.9356880187988,2.50629878044128,45.9042587280273,0.444444447755814,1.75903356075287,1.45091605186462,16.0555553436279,1.14079391956329,0.0,1.0,0.111803397536278,47.194896697998,6.96320009231567,0.800000011920929,0.5,0.615638494491577,0.116793312132359,1.5,,-0.57784241437912,1.83601915836334,4.56599283218384,0.0,0.52204954624176,0.25,0.0,0.0,-0.417665988206863,1.08738040924072,1016.08941650391,0.232307806611061,6.0,0.249384582042694,1.0,0.0,1.0,1142.7392578125,0.0,1536.21667480469,0.096225045621395,1.0,630.0,1395.36010742188,0.219821989536285,3.13563370704651,3.0,1302.24670410156,0.308012455701828,5.30066108703613,0.0,0.0,13.5185022354126,0.0,5.20717239379883,250.0,2.0,0.0372678004205227,0.0,8.92898559570312,0.0,0.0789888054132462,2.24634003639221,0.0,0.0,7.27747678756714
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,0.0816021412611008,0.624801576137543,0.0,1.5522872209549,7.84493494033813,0.0,2.0,4.24264049530029,0.562811374664307,1.03326463699341,5.2876935005188,0.0,146.029998779297,0.586029410362244,4.80243635177612,0.0,13.3234071731567,0.228284925222397,4.08023166656494,0.0,13.3283681869507,0.643442690372467,0.108071573078632,3.53726053237915,19.8773059844971,2.50978708267212,17.6567363739014,0.400000005960464,1.24911320209503,0.227670907974243,7.63888883590698,0.765811145305634,0.0,0.0,0.0,11.7670211791992,2.80276823043823,0.666666686534882,0.0,0.382737040519714,0.0448895953595638,0.0,,-0.252007007598877,0.743570029735565,1.20982992649078,2.0,0.191299796104431,3.96540641784668,0.0,4.0,-0.194822862744331,6.87156677246094,507.647247314453,0.248005643486977,0.0,0.0642627403140068,0.0,0.0,0.0,595.029357910156,4.0,825.007080078125,0.078567422926426,0.0,137.0,642.815307617188,0.351579278707504,1.8843150138855,1.0,315.547729492188,0.514865815639496,3.18820071220398,2.0,0.0,5.53414583206177,0.0,3.99656224250793,96.0,0.0,0.0255155190825462,0.25,3.1438467502594,0.0,0.0780738964676857,0.488132447004318,2.0,1.0,2.22256088256836
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0,0.100482150912285,1.20024490356445,0.0,2.69405269622803,11.5436058044434,0.0,2.0,3.72966551780701,1.1396152973175,1.92209410667419,7.64786720275879,0.0,436.070007324219,1.02991676330566,7.0409984588623,0.0,40.5782127380371,0.569130718708038,5.20134401321411,0.0,24.1846942901611,0.915148198604584,0.248787298798561,4.47745370864868,38.804874420166,3.09911632537842,36.648365020752,0.5,1.99278771877289,0.611441671848297,12.4567470550537,1.12504601478577,0.0,0.0,0.0,39.5762329101562,5.55765581130981,1.0,2.67269611358643,0.352271318435669,0.0422577112913132,0.0,,-0.323868244886398,1.18384337425232,3.49519896507263,0.0,0.332010716199875,3.96540641784668,0.0,6.0,-0.30659219622612,5.8085036277771,1116.095703125,0.117851130664349,0.0,0.130845993757248,0.0,0.0,3.0,1263.1806640625,4.0,1647.45532226562,0.0,0.0,449.0,1500.234375,0.151374712586403,2.01881408691406,0.0,1157.67102050781,0.326454192399979,3.29462933540344,1.0,0.0,10.3129959106445,1.0,3.93014931678772,217.0,3.0,0.0,0.0,5.80551862716675,0.0,0.0486111119389534,0.887323915958405,0.0,0.0,4.37234592437744
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,1.5,0.0798094049096107,1.96670854091644,2.0,3.51350402832031,14.7507123947144,3.64256978034973,2.0,2.10257887840271,2.29895520210266,2.16137981414795,9.3760290145874,3.04879641532898,1469.05004882812,1.42522156238556,9.22469139099121,0.0,29.5671863555908,0.809523463249207,6.75450992584229,0.0,24.4747428894043,0.869398713111877,0.42760244011879,4.782310962677,36.1185607910156,3.61370658874512,33.6162338256836,0.444444447755814,2.35476040840149,1.86937499046326,16.3718814849854,1.45804238319397,1.0,0.0,0.288675129413605,30.6650543212891,6.84000015258789,0.800000011920929,0.5,0.260076344013214,0.236668154597282,0.0,,-0.143491640686989,2.32824087142944,4.4963264465332,0.0,-0.0145787950605154,6.50133085250854,0.0,7.0,0.0407898910343647,10.6328945159912,1432.96850585938,0.636082768440247,3.0,-0.0060630259104073,1.0,0.0,1.0,1642.67883300781,4.0,2243.39282226562,0.144337564706802,1.0,802.0,2070.63891601562,0.16666667163372,3.81979632377625,0.0,1962.33654785156,0.249296993017197,4.62952470779419,1.0,0.0,12.9066362380981,0.0,6.47435474395752,305.0,2.0,0.0559016987681389,0.0,7.12531471252441,0.0,0.0557286292314529,1.84209561347961,0.0,0.0,6.49678754806519
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.17598414421082,0.0710051730275154,1.09240770339966,0.0,2.15657901763916,10.7151784896851,2.52730369567871,4.0,4.61053943634033,1.30468988418579,1.25079143047333,6.54091262817383,6.95548009872437,659.030029296875,0.765044212341309,5.92217874526978,0.0,15.9089260101318,0.35068091750145,4.52245235443115,0.0,15.3286466598511,0.888858377933502,0.106692261993885,3.13601088523865,21.5455856323242,2.29663586616516,21.1587371826172,0.428571432828903,1.4146283864975,0.5357546210289,12.0714282989502,0.544369041919708,1.0,0.0,0.0,16.9928302764893,5.18559551239014,0.75,0.0,0.281643688678741,0.101631566882133,0.0,41.8199996948242,-0.262195020914078,1.1721693277359,3.27272725105286,0.0,0.203986078500748,0.5,0.0,3.0,-0.0866204723715782,5.33041000366211,754.083374023438,0.232307806611061,3.0,-0.00804044865071774,0.0,0.0,0.0,836.395935058594,2.0,1108.66821289062,0.0,0.0,304.0,1050.65808105469,0.0555555559694767,2.35258316993713,1.0,751.185119628906,0.205950379371643,3.14557766914368,1.0,0.0,8.95737648010254,1.0,4.39773416519165,155.0,0.0,0.0,0.0,4.45737600326538,0.0,0.020833333954215,0.984261572360992,0.0,0.5,3.31319856643677
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,0.5,0.088006854057312,2.17175650596619,0.0,4.89270734786987,21.5098609924316,3.71375250816345,5.0,9.47431087493896,2.24169683456421,3.31338143348694,14.4735651016235,4.50565052032471,2046.05004882812,2.07508087158203,12.7550821304321,0.0,40.3961486816406,1.06729102134705,10.1120710372925,0.0,35.7783813476562,0.678967833518982,0.698325932025909,8.53294658660889,50.5008659362793,6.44185304641724,53.2761383056641,0.5,3.89177227020264,1.041219830513,24.638671875,3.02065110206604,0.0,0.0,0.0,52.4316711425781,12.2963762283325,1.0,0.0,0.534061372280121,0.144641861319542,0.200000002980232,59.3199996948242,-0.245716109871864,1.87707018852234,7.25925922393799,1.0,-0.0447267293930054,17.0665702819824,0.0,16.0,0.105105876922607,26.4306735992432,1948.3681640625,0.328567415475845,2.0,-0.152193948626518,1.0,0.0,1.0,2230.51098632812,13.0,2973.07421875,0.0,0.0,2659.0,3051.01879882812,0.268728733062744,3.93352317810059,2.0,2863.61865234375,0.310652732849121,6.58551979064941,1.0,0.0,17.54345703125,0.0,8.28720951080322,768.0,0.0,0.0,0.0,10.0389051437378,0.0,0.087630569934845,1.71170926094055,1.0,0.534522473812103,7.64330530166626
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.242444276809692,2.0,0.817658960819244,5.91421365737915,0.0,0.0,0.0,0.0310684889554977,0.495680689811707,3.06066012382507,0.0,102.050003051758,0.0,3.31066012382507,0.0,22.6865749359131,0.0,1.0,0.0,16.836332321167,0.597514271736145,0.0,0.75,14.8502597808838,0.0,11.6083335876465,0.5,0.0,0.323007196187973,7.0,0.0,2.0,1.0,0.0387492142617702,11.7959566116333,2.34375,1.0,0.0,0.31146028637886,0.0,0.0,67.3399963378906,-0.142596647143364,1.56066012382507,6.0,0.0,0.0410176515579224,1.0,0.0,0.0,-0.136529713869095,0.0,142.643493652344,0.0,2.0,0.0823785588145256,0.0,0.0,1.0,135.089889526367,0.0,132.577819824219,0.0,0.0,46.0,78.4991912841797,0.0,0.75,0.0,42.5492057800293,0.0,1.0,0.0,0.0,4.52193832397461,0.0,0.25,38.0,0.0,0.0,1.5,2.65066123008728,0.0,0.0,0.189651370048523,1.0,0.0,1.90004992485046
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,0.327308803796768,0.0453609228134155,5.33788919448853,3.0,8.20161628723145,13.4328746795654,4.34633207321167,2.0,0.333333343267441,5.1699104309082,6.32731533050537,8.63147068023682,1.13695240020752,1063.06005859375,4.08583784103394,7.16333723068237,1.0,43.5826110839844,1.85509049892426,5.31258821487427,0.0,40.3139381408691,0.802345514297485,1.38113188743591,4.07701110839844,50.8699684143066,2.94942378997803,44.6661911010742,0.454545468091965,1.71968936920166,2.46305584907532,16.0555553436279,1.14501130580902,0.0,1.0,0.335410207509995,42.0873527526855,8.22684288024902,0.833333313465118,0.0,0.288092643022537,0.0,0.5,110.959999084473,-0.224306300282478,1.33502495288849,5.68047332763672,0.0,0.170600742101669,5.62605857849121,0.0,6.0,-0.111669637262821,5.48213529586792,1331.44104003906,0.0,4.0,-0.0166504085063934,1.0,0.0,0.0,1455.31396484375,4.0,1818.92041015625,0.0,0.0,666.0,1769.24841308594,0.0833333358168602,2.23138046264648,2.0,1576.5751953125,0.117851130664349,3.50030946731567,0.0,0.0,14.2630929946899,0.0,3.84435725212097,293.0,0.0,0.0,0.0,11.3133029937744,2.0,0.0277777779847383,3.61812400817871,0.0,0.0,10.6986331939697
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,0.0,0.0,0.137022063136101,2.0,0.753125965595245,8.19867038726807,0.0,0.0,0.0,0.0764297321438789,0.4094018638134,4.41650199890137,0.0,199.070007324219,0.181055873632431,4.84673547744751,0.0,19.8827476501465,0.0934911370277405,1.70825111865997,0.0,18.8811492919922,0.726770997047424,0.0,1.04064047336578,18.9319267272949,0.510310351848602,11.3461694717407,0.5,0.61237245798111,0.387556940317154,10.0,0.0,3.0,1.0,0.0387492142617702,9.23929977416992,4.0,1.0,0.0,0.56227970123291,0.0,0.0,116.669998168945,-0.267307162284851,1.96890842914581,9.14285755157471,1.0,-0.163007602095604,0.5,0.0,0.0,0.321017652750015,1.15470051765442,209.307205200195,0.0,1.0,-0.0554516762495041,0.0,0.0,0.0,211.195068359375,0.0,228.426651000977,0.0,0.0,139.0,156.099716186523,0.0,1.03867518901825,0.0,121.159225463867,0.0,0.984454214572906,1.0,0.0,5.24350690841675,0.0,0.585025012493134,87.0,1.0,0.0,2.58640933036804,2.83726859092712,0.0,0.0,0.166378632187843,2.0,0.0,2.0553297996521
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,1.5,0.0335447043180466,1.55267477035522,0.0,1.78814971446991,9.35337162017822,2.29892826080322,3.0,1.65096366405487,1.56887185573578,1.12474882602692,5.40970230102539,3.12012577056885,544.02001953125,0.644570469856262,5.86802673339844,0.0,13.5489377975464,0.211075142025948,3.57036972045898,0.0,12.6641836166382,0.744211971759796,0.105498775839806,2.73935198783875,19.3283672332764,2.07811546325684,17.6604595184326,0.400000005960464,0.709433674812317,1.46125411987305,10.0833330154419,0.382482409477234,2.0,0.0,0.25,14.9925518035889,3.3950617313385,0.666666686534882,0.0,0.108915656805038,0.23514024913311,0.0,40.4599990844727,-0.0361627265810966,2.00825381278992,2.49307489395142,0.0,-0.00136778992600739,1.65096366405487,0.0,5.0,0.0017636037664488,5.85380077362061,678.994995117188,0.436886727809906,3.0,-0.0529336780309677,0.0,0.0,0.0,764.336791992188,3.0,1050.95739746094,0.0,0.0,183.0,893.610046386719,0.0680413842201233,2.55712699890137,0.0,614.150024414062,0.170103460550308,3.83925700187683,0.0,0.0,7.62647819519043,0.0,5.20578670501709,98.0,0.0,0.0,0.200000002980232,3.93524742126465,0.0,0.0240562614053488,1.32165634632111,0.0,0.0,3.95145201683044
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,0.0385360643267632,0.44450169801712,0.0,1.25118947029114,8.43072128295898,0.0,3.0,1.65096366405487,0.444592177867889,0.718813240528107,5.10906076431274,0.0,214.050003051758,0.427555739879608,4.80337953567505,0.0,13.6289024353027,0.120613142848015,3.37654876708984,0.0,12.6054878234863,0.524660468101501,0.0325636155903339,2.50549149513245,17.4357643127441,1.89818668365479,16.6854667663574,0.400000005960464,0.653482377529144,0.281375914812088,9.09090900421143,0.307529658079147,0.0,0.0,0.0,13.2938442230225,3.59999990463257,0.666666686534882,0.0,0.0961242616176605,0.0322748608887196,0.0,86.1800003051758,0.00465727504342794,0.993793487548828,2.21453285217285,0.0,-0.0179443098604679,1.65096366405487,0.0,6.0,-0.0474402830004692,5.85380077362061,481.759552001953,0.232307806611061,0.0,-0.0189049802720547,0.0,1.0,0.0,535.915954589844,3.0,692.737670898438,0.0,0.0,148.0,587.988159179688,0.0680413842201233,1.85140001773834,0.0,319.478485107422,0.175366476178169,2.5294976234436,0.0,2.0,5.65046167373657,0.0,3.35758996009827,89.0,0.0,0.0,0.5,2.90413928031921,0.0,0.0240562614053488,0.43682649731636,2.0,0.0,2.07536292076111
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.0,0.0984206944704056,1.31172931194305,0.0,3.33471846580505,13.1733617782593,0.0,4.0,1.32180213928223,1.46287882328033,2.04089665412903,8.47116374969482,0.0,423.059997558594,1.48363316059113,8.27539825439453,0.0,41.8766670227051,0.844115853309631,6.07122993469238,0.0,32.5745506286621,0.691694736480713,0.369522958993912,4.48547697067261,43.8001708984375,3.60697960853577,42.8070106506348,0.454545468091965,2.21104073524475,0.8663010597229,14.4099721908569,1.22949576377869,0.0,0.0,0.0294996798038483,32.5658416748047,5.96982145309448,0.833333313465118,0.0,0.29605770111084,0.0722591653466225,0.0,51.75,-0.182741895318031,1.97628879547119,3.99583768844604,0.0,0.0960194766521454,7.8177809715271,0.0,12.0,-0.0200872048735619,11.1876850128174,1345.64794921875,0.348461717367172,0.0,-0.0446663424372673,0.0,0.0,2.0,1528.02380371094,8.0,2084.94384765625,0.0,0.0,638.0,1904.14294433594,0.16666667163372,3.22751998901367,1.0,1502.93249511719,0.267258912324905,4.29651832580566,0.0,0.0,10.9784440994263,0.0,5.41310501098633,310.0,0.0,0.0,0.5,6.47629547119141,0.0,0.0555555559694767,1.26994800567627,2.0,1.0,5.18718290328979
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,0.0,0.0,2.0,12.7279224395752,0.0,0.0,0.0,0.0,1.15470051765442,9.0,0.0,1258.01000976562,0.666666686534882,6.3639612197876,0.0,115.686866760254,0.0,4.5,0.0,18.0,,0.0,3.1819806098938,18.0,2.25,9.0,0.999000012874603,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,16.0555553436279,999.0009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.222222328186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,704.031494140625,0.0,0.0,0.0,18.0,0.0,0.0,701.635192871094,18.0,701.635192871094,0.0,0.0,125999996928.0,350.817596435547,0.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3923044204712,0.0,0.0,1640261632.0,0.0,0.0,0.0,6.0,0.0,0.111111111938953,0.0,0.0,0.0,3.46410155296326
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,1.08657336235046,0.747251510620117,4.40237998962402,4.0,5.44647932052612,14.3804693222046,6.39328908920288,2.0,1.77103018760681,5.40420722961426,3.76619219779968,9.45174312591553,4.39169979095459,1924.02001953125,2.85960912704468,9.34809875488281,0.0,21.5489387512207,1.70617842674255,7.98821353912354,0.0,23.3283672332764,0.827644348144531,0.676883399486542,6.19156312942505,36.988826751709,5.05755996704102,34.0991134643555,0.5,3.20818495750427,1.58112061023712,14.9173555374146,1.68083155155182,0.0,0.0,0.142258897423744,23.9925518035889,5.32525968551636,1.0,0.0,0.332660377025604,0.486932307481766,0.333333343267441,,-0.140425428748131,2.24775695800781,2.60302448272705,0.0,-0.1067750826478,7.78182458877563,0.0,4.0,0.132175609469414,10.0454368591309,1370.97106933594,0.827156782150269,5.0,-0.0631379187107086,4.0,0.0,0.0,1636.99304199219,4.0,2461.25610351562,0.160557135939598,0.0,819.0,2071.79272460938,0.654243350028992,5.3557710647583,2.0,1477.51232910156,1.39050257205963,7.63768339157104,0.0,0.0,13.1090250015259,0.0,10.0710296630859,345.0,0.0,0.0926977023482323,0.0,7.8144884109497,0.0,0.366508632898331,3.44332981109619,0.0,0.0,7.06445741653442
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,1.30139529705048,0.0,2.04103374481201,0.0,4.20304012298584,9.723614692688,0.0,0.0,0.333333343267441,1.99655795097351,1.94427692890167,5.44726467132568,2.52982211112976,397.059997558594,1.28772461414337,5.01995182037354,2.0,37.2309875488281,0.840137720108032,3.35349273681641,0.0,24.8040046691895,0.642698407173157,0.224719107151031,1.19245004653931,38.0489349365234,0.799572467803955,42.8407173156738,0.428571432828903,0.607122421264648,1.02779829502106,12.0,0.222222223877907,0.0,0.0,0.0,18.3510818481445,5.61224508285522,0.75,0.0,0.177577093243599,0.580584764480591,0.0,121.26000213623,-0.155359894037247,1.13807117938995,5.32544374465942,0.0,0.0841490626335144,0.0,0.0,0.0,0.00510031124576926,0.0,1310.77294921875,0.471404522657394,0.0,-0.070487879216671,0.0,0.0,0.0,1365.89172363281,0.0,1562.30541992188,0.0,2.0,226.0,1346.36462402344,0.0,2.41421365737915,0.0,912.896911621094,0.0,1.19245004653931,2.0,0.0,10.4639129638672,0.0,1.2142448425293,122.0,0.0,0.0,0.0,5.64440631866455,2.0,0.0,2.79835605621338,0.0,0.0,5.23244476318359
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,2.03703689575195,0.0594887882471085,1.8691246509552,0.0,2.31221318244934,12.2925291061401,2.74640130996704,4.0,4.38093566894531,1.56872057914734,1.83155691623688,7.4515962600708,7.68199014663696,916.039978027344,0.696482062339783,6.86248731613159,0.0,18.268913269043,0.450664043426514,4.92679405212402,0.0,17.8272018432617,0.865017592906952,0.169980317354202,4.26518583297729,24.8779563903809,2.198317527771,25.4913864135742,0.444444447755814,1.79931449890137,0.677049815654755,14.0625,0.863933205604553,1.0,0.0,0.0,24.1590156555176,6.07438039779663,0.800000011920929,0.0,0.361986547708511,0.120451420545578,0.0,45.060001373291,-0.314765930175781,1.40864825248718,3.76923084259033,0.0,0.221973538398743,0.5,0.0,4.0,-0.104654677212238,5.60977554321289,921.848571777344,0.268245965242386,2.0,-0.0337714366614819,0.0,0.0,0.0,1033.14611816406,2.0,1394.52294921875,0.0,1.0,450.0,1395.05151367188,0.0555555559694767,2.61187124252319,1.0,1136.58337402344,0.182469829916954,4.71788215637207,1.0,0.0,10.4045896530151,1.0,4.89630651473999,214.0,0.0,0.0,0.0,5.07540988922119,0.0,0.020833333954215,1.09283721446991,0.0,0.5,3.90834641456604
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.0,0.0366753078997135,0.561210513114929,0.0,1.4763765335083,10.0080718994141,0.0,3.0,3.14734530448914,0.494060397148132,0.858450591564178,6.01974439620972,0.0,205.059997558594,0.466823786497116,5.70230436325073,0.0,16.8178520202637,0.211075484752655,4.07534074783325,0.0,15.1034860610962,0.731397449970245,0.0781631097197533,3.05712747573853,21.5420475006104,1.92928433418274,21.4876613616943,0.428571432828903,1.22185516357422,0.312949061393738,11.0769233703613,0.868330419063568,1.0,0.0,0.0,18.4560260772705,4.48148155212402,0.75,0.0,0.273471415042877,0.0496550165116787,0.0,97.4599990844727,-0.0995837524533272,1.20511829853058,2.72108840942383,1.0,0.0233176965266466,1.65096366405487,0.0,5.0,-0.0592423751950264,6.83080291748047,555.133056640625,0.398974478244781,0.0,0.036413986235857,0.0,1.0,0.0,628.626892089844,3.0,830.966979980469,0.0,0.0,246.0,761.833862304688,0.0680413842201233,2.486496925354,0.0,480.485900878906,0.146608799695969,3.18600940704346,1.0,1.0,6.42857313156128,0.0,3.51411080360413,135.0,0.0,0.0,1.30139529705048,3.29319500923157,0.0,0.0240562614053488,0.551549732685089,3.0,0.0,2.33381581306458
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,0.0,0.100718222558498,1.72813856601715,5.0,3.65130186080933,13.6649255752563,1.90865612030029,3.0,3.14734530448914,1.8248518705368,2.66158413887024,9.20270824432373,0.718608200550079,1102.05004882812,1.52466058731079,7.84785556793213,0.0,35.9199523925781,1.00441408157349,6.14264965057373,0.0,25.3985843658447,0.614713251590729,0.518423974514008,5.03637409210205,35.6617698669434,3.3944194316864,35.6408004760742,0.444444447755814,2.46581244468689,0.677426218986511,15.3900003433228,1.52085471153259,0.0,0.0,0.0,42.4930610656738,7.69526624679565,0.800000011920929,0.0,0.386661142110825,0.0786107331514359,0.0,,-0.240159466862679,1.03125095367432,4.5,1.0,0.0162620153278112,9.37767028808594,0.0,6.0,0.082661084830761,11.8114175796509,1304.86437988281,0.164266422390938,4.0,-0.103683397173882,1.0,0.0,2.0,1477.19299316406,3.0,1940.74572753906,0.144337564706802,1.0,721.0,1833.34228515625,0.170103460550308,2.16528463363647,1.0,1696.07177734375,0.234292045235634,3.51384210586548,0.0,0.0,12.2526407241821,0.0,4.36996507644653,280.0,1.0,0.079056940972805,0.0,7.06551456451416,0.0,0.0799579620361328,1.22619640827179,0.0,0.0,5.35523653030396
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,2.70710682868958,1.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,19.0100002288818,0.0,0.70710676908493,0.0,10.7127532958984,0.0,0.0,0.0,3.95173740386963,0.716221928596497,0.0,0.0,2.95173740386963,0.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0278811901807785,0.0,0.0,0.0,-0.0112892696633935,0.0,0.0,2.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.0,81.0053176879883,0.0,0.0,0.0,0.0,0.0,1.0,56.6020469665527,0.0,23.3460159301758,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,6.0,0.0,0.0,0.0,1.06290197372437,0.0,0.0,0.0,0.0,0.0,0.462910056114197
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.0,0.068462461233139,0.79638934135437,0.0,1.96331775188446,9.25914859771729,0.0,1.0,2.38110160827637,0.87075275182724,1.3675183057785,6.2876935005188,0.0,285.029998779297,0.900191307067871,5.54716634750366,0.0,14.9089260101318,0.399133712053299,4.48649168014526,0.0,15.2731170654297,0.840919554233551,0.210860431194305,3.81595873832703,20.7710227966309,3.07484126091003,20.8269233703613,0.5,1.70910620689392,0.257319629192352,9.55102062225342,1.1527236700058,0.0,0.0,0.0,17.4911079406738,4.02216053009033,1.0,0.0,0.0570435300469398,0.0534484498202801,0.0,34.1399993896484,0.000557311635930091,0.772165536880493,1.91999995708466,0.0,-0.0162229556590319,8.73702907562256,0.0,8.0,-0.0115078771486878,10.127366065979,698.903930664062,0.259679704904556,0.0,-0.00129119679331779,0.0,1.0,0.0,813.083618164062,7.0,1100.84362792969,0.0,0.0,226.0,1024.65747070312,0.151374712586403,1.88458144664764,0.0,652.684997558594,0.24254684150219,3.02254009246826,0.0,0.0,6.80516195297241,0.0,4.2090048789978,130.0,0.0,0.0,0.5,3.91012239456177,0.0,0.0518340393900871,0.584611296653748,2.0,0.0,2.75538396835327
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.0,0.032022051513195,0.503469109535217,1.0,2.16759896278381,10.5102252960205,0.0,1.0,1.19055080413818,0.357917159795761,1.3986439704895,7.34333658218384,0.0,415.059997558594,0.644287526607513,6.23109436035156,0.0,23.3421745300293,0.269269406795502,4.67089414596558,0.0,21.3062553405762,0.790728747844696,0.149924233555794,3.90320348739624,28.3607444763184,2.43085741996765,18.7186870574951,0.444444447755814,1.33397555351257,0.301312297582626,11.484375,0.893950521945953,1.0,0.0,0.0,20.6632518768311,5.91499996185303,0.800000011920929,2.16745042800903,0.257276147603989,0.0,0.0,,-0.151150017976761,0.696923434734344,3.81096410751343,1.0,0.0412155240774155,5.69588470458984,0.0,6.0,0.0456386096775532,5.75657844543457,898.305236816406,0.0,1.0,-0.164017975330353,0.0,0.0,0.0,993.48828125,5.0,1223.16967773438,0.144337564706802,0.0,411.0,915.996765136719,0.20412415266037,1.14638590812683,0.0,806.70068359375,0.131094351410866,1.91570425033569,2.0,0.0,8.47770118713379,3.0,1.96180355548859,228.0,1.0,0.0707106813788414,0.0,4.9884729385376,0.0,0.067430354654789,0.419836312532425,0.0,0.0,3.46341633796692
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.106302507221699,3.65978360176086,0.0,4.0044116973877,9.46410179138184,0.0,6.0,9.1254653930664,4.78164720535278,2.00220584869385,5.46410179138184,0.0,12.0600004196167,1.00110292434692,5.154700756073,0.0,58.2765197753906,0.45367643237114,4.97606754302979,0.0,23.7104244232178,0.374626159667969,0.120535716414452,2.87293410301208,41.4208488464355,1.65868926048279,90.6973724365234,0.200000002980232,0.829344630241394,0.85042005777359,10.0833330154419,0.222222223877907,0.0,0.0,0.0,69.986946105957,3.3950617313385,0.25,0.0,0.189304560422897,0.482142865657806,0.0,0.0,-3.46944695195361e-18,1.15470051765442,1.5625,0.0,-0.0946522802114487,0.0,0.0,6.0,-0.0473261401057243,0.0,1112.02917480469,0.666666686534882,0.0,3.46944695195361e-18,0.0,0.0,6.0,1287.06384277344,0.0,1797.39135742188,0.0,0.0,174.0,1744.31628417969,0.0370370373129845,3.64273452758789,0.0,845.620544433594,0.222222223877907,4.97606754302979,0.0,0.0,9.80336093902588,0.0,7.01965713500977,102.0,0.0,0.0,0.0,4.90168046951294,0.0,0.015625,2.77899146080017,0.0,0.0,4.15168046951294
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.0,0.0562153607606888,1.88547956943512,0.0,3.87954211235046,23.1814346313477,0.846259415149689,5.0,7.98217487335205,1.98734414577484,2.63299870491028,14.5120763778687,1.32432758808136,1006.15997314453,1.57254135608673,14.038197517395,0.0,49.9971656799316,0.821957111358643,9.41777324676514,0.0,47.0432205200195,0.880033791065216,0.40568420290947,8.42908096313477,66.2425689697266,5.84530067443848,65.1478652954102,0.5,4.29439067840576,0.827982544898987,27.24609375,2.49477934837341,1.0,0.0,0.0361295826733112,78.1131744384766,12.4592590332031,1.0,2.38110160827637,1.45464694499969,0.120112083852291,0.382096260786057,154.190002441406,-1.18726825714111,3.25765705108643,8.6982250213623,3.0,0.988088190555573,3.10826730728149,4.0,6.0,-0.931849837303162,9.16432857513428,1746.84399414062,0.428855359554291,0.0,0.804948806762695,0.0,0.0,0.0,2029.23486328125,5.0,2839.3603515625,0.0,0.0,2872.0,2918.36889648438,0.151374712586403,4.76305818557739,3.0,2872.54711914062,0.234116762876511,8.52832508087158,2.0,0.0,15.658763885498,1.0,10.9171991348267,704.0,1.0,0.0,1.42381393909454,8.6140718460083,0.0,0.0422115363180637,1.39180076122284,3.0,1.8318430185318,6.05782175064087
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.5,0.551956474781036,2.64596772193909,0.0,5.42592525482178,22.8111896514893,2.62408518791199,3.0,7.59643507003784,2.83434271812439,3.28058481216431,14.5350608825684,3.7276782989502,1774.07995605469,2.18721675872803,14.3701820373535,0.0,45.9022827148438,1.15254080295563,10.7517795562744,0.0,38.523738861084,0.926299393177032,0.59084278345108,7.99652194976807,59.7523536682129,6.24100828170776,64.0767974853516,0.5,4.09077978134155,1.72739160060883,25.6198348999023,2.86434149742126,0.0,0.0,0.180165395140648,53.4645805358887,10.5081214904785,1.0,0.0,0.813556492328644,0.283230572938919,0.200000002980232,59.3199996948242,-0.402275860309601,3.6721932888031,6.53333330154419,1.0,-0.0640037804841995,12.9015808105469,3.0,13.0,0.162132665514946,18.8104515075684,1809.13952636719,0.977823317050934,3.0,-0.106892615556717,1.0,0.0,1.0,2135.46630859375,9.0,2785.6416015625,0.496193736791611,0.0,2982.0,2722.4501953125,1.08287715911865,6.26239585876465,2.0,2581.1298828125,1.33655846118927,7.57810211181641,2.0,0.0,17.4452991485596,0.0,9.41362380981445,802.0,0.0,0.407229274511337,0.0,9.79046726226807,0.0,0.549978196620941,2.65281128883362,1.0,0.534522473812103,8.17801570892334
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0629940778017044,0.344206035137177,0.0,1.30749583244324,5.98312759399414,0.0,2.0,0.333333343267441,0.499412149190903,0.681525647640228,3.78769373893738,0.0,88.0199966430664,0.59917026758194,3.3650438785553,0.0,23.4255065917969,0.125988155603409,2.30453038215637,0.0,11.9034748077393,0.551628649234772,0.0,1.4267463684082,17.8069496154785,1.30473780632019,14.8069496154785,0.400000005960464,0.333333343267441,0.377964466810226,6.125,0.0,0.0,0.0,0.0,5.90347480773926,2.51999998092651,0.666666686534882,0.0,0.0509229935705662,0.0,0.0,0.0,-0.0152897946536541,0.577350258827209,1.79999995231628,0.0,-0.00233003846369684,3.30192732810974,0.0,6.0,-0.00136178592219949,5.65685415267944,452.600219726562,0.0,0.0,-0.0231314580887556,0.0,0.0,2.0,480.79052734375,4.0,564.630737304688,0.0,0.0,62.0,375.508026123047,0.0833333358168602,0.81649661064148,0.0,101.468994140625,0.16666667163372,0.760079681873322,0.0,0.0,5.57718801498413,0.0,1.13807117938995,58.0,0.0,0.0,0.0,2.95526051521301,0.0,0.0277777779847383,0.436435788869858,0.0,0.0,2.30930733680725
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.0,0.0793735086917877,1.24924266338348,0.0,2.64384078979492,11.5854215621948,0.447213590145111,4.0,5.79836463928223,1.73380899429321,1.41685914993286,6.9135913848877,2.00414514541626,274.059997558594,1.00280737876892,6.62033891677856,0.0,40.4616661071777,0.445324182510376,5.00685262680054,0.0,22.1835803985596,0.893836438655853,0.17229925096035,3.03159093856812,35.4774436950684,2.52105569839478,46.2324714660645,0.5,1.43489241600037,0.720471560955048,13.0666666030884,0.699505209922791,1.0,0.0,0.0,34.4479637145996,5.36507940292358,1.0,0.0,0.447163045406342,0.167235270142555,0.0,46.5299987792969,-0.157512053847313,1.44280898571014,3.5,1.0,-0.194338232278824,0.333333343267441,0.0,6.0,0.164240017533302,6.03235626220703,930.577270507812,0.520220041275024,1.0,-0.00204457435756922,1.0,0.0,3.0,1047.67028808594,2.0,1391.07458496094,0.0,0.0,374.0,1304.79309082031,0.0555555559694767,3.19981026649475,1.0,897.978942871094,0.205950379371643,2.98479056358337,1.0,0.0,9.89744091033936,0.0,4.72616195678711,181.0,0.0,0.0,0.5,5.08912324905396,0.0,0.020833333954215,1.36522090435028,1.0,0.666666686534882,4.01665639877319
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.200000002980232,0.094033494591713,1.22557258605957,1.0,3.6948127746582,18.5182971954346,2.49999976158142,4.0,5.95735359191895,1.36988759040833,2.40124607086182,12.5460453033447,2.48815250396729,1375.06994628906,1.60073208808899,11.2188606262207,0.0,37.5306053161621,0.746604859828949,9.03736305236816,0.0,32.9411239624023,0.911017060279846,0.442419350147247,7.10737991333008,47.5494422912598,5.91156578063965,47.8535308837891,0.470588237047195,3.66904950141907,0.672832727432251,20.7270412445068,2.8011519908905,0.0,0.0,0.0,39.8816719055176,9.97229957580566,0.888888895511627,0.333333343267441,0.740772068500519,0.0363085232675076,0.608220219612122,,-0.395265847444534,1.7057853937149,5.99728393554688,3.0,-0.152308851480484,7.44107437133789,0.0,12.0,0.277015149593353,17.6330165863037,1497.61169433594,0.25,3.0,-0.149510130286217,1.0,0.0,1.0,1709.32800292969,8.0,2289.68432617188,0.0,0.0,2011.0,2235.75927734375,0.219416096806526,3.5709273815155,3.0,1836.17663574219,0.426455110311508,4.87999296188354,1.0,0.0,15.0645732879639,0.0,6.86026287078857,710.0,0.0,0.0,0.0,8.46217250823975,0.0,0.0662677958607674,1.03859579563141,1.0,0.825481832027435,5.86330652236938
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0.0589255653321743,0.25,5.0,1.64982986450195,5.11288404464722,0.0,0.0,0.0,0.235702261328697,1.13416683673859,3.3938467502594,0.0,358.010009765625,0.779039084911346,2.74318218231201,0.0,7.35998821258545,0.117851130664349,1.89384686946869,0.0,7.16618537902832,0.473668783903122,0.0,1.30671286582947,8.33237075805664,0.901047587394714,5.33237028121948,0.25,0.20412415266037,0.16666667163372,5.14285707473755,0.0,0.0,0.0,0.0,1.16618525981903,2.34375,0.333333343267441,0.0,0.0269772820174694,0.0,0.0,26.0200004577637,-0.00865923427045345,0.288675129413605,1.5,0.0,-0.00447217142209411,6.08364343643188,0.0,0.0,-0.000343292398611084,3.04182171821594,327.382263183594,0.0,0.0,-1.39431194838835e-05,6.0,0.0,0.0,338.857635498047,0.0,374.345489501953,0.0,0.0,42.0,222.997207641602,0.102062076330185,0.40824830532074,0.0,36.6865196228027,0.102062076330185,0.433012694120407,0.0,1.0,4.69023466110229,0.0,0.40824830532074,45.0,0.0,0.0,0.0,3.14982986450195,0.0,0.102062076330185,0.235702261328697,0.0,0.0,2.39809012413025
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,0.0,0.0499732792377472,0.623062372207642,0.0,1.67259275913239,10.7675848007202,1.04004192352295,3.0,1.65096366405487,0.652079582214355,1.00856387615204,6.38282871246338,1.65096366405487,394.070007324219,0.623534619808197,6.75492286682129,0.0,23.9456043243408,0.313660830259323,3.87427687644958,0.0,25.1114349365234,0.846672356128693,0.0884123668074608,2.77535319328308,27.7571105957031,2.10221409797668,20.8252925872803,0.5,1.44199883937836,0.565622448921204,12.0714282989502,0.472422391176224,1.0,0.0,0.0263853166252375,17.8306789398193,4.67999982833862,1.0,0.0,0.298336118459702,0.0416666679084301,0.0,110.029998779297,-0.236037582159042,2.25170421600342,4.3878116607666,0.0,0.0752434656023979,1.65096366405487,0.0,5.0,0.0536388121545315,5.85380077362061,789.323608398438,0.117851130664349,1.0,-0.0475464202463627,0.0,0.0,0.0,859.956176757812,3.0,1144.84313964844,0.0,0.0,323.0,945.917175292969,0.0680413842201233,2.110426902771,1.0,681.85009765625,0.184195280075073,2.52277731895447,0.0,1.0,7.84846973419189,0.0,3.0443069934845,170.0,1.0,0.0,1.5,4.43060493469238,0.0,0.0240562614053488,0.610434114933014,2.0,1.5,3.26190948486328
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.111111111938953,0.0277777779847383,0.528737425804138,0.0,1.72709548473358,10.5520420074463,1.78885436058044,2.0,2.40685200691223,0.459544599056244,0.978095650672913,6.68507051467896,2.00788974761963,394.040008544922,0.57672393321991,5.44592428207397,0.0,17.0978755950928,0.270205736160278,4.71387338638306,0.0,15.9925518035889,0.784767091274261,0.146443098783493,2.94971776008606,20.8773059844971,2.01174688339233,22.3209190368652,0.444444447755814,1.30858826637268,0.25,12.0714282989502,1.00191926956177,0.0,0.0,0.0,16.6567363739014,5.77777767181396,0.800000011920929,0.0,0.560497939586639,0.0277777779847383,0.142857149243355,52.5999984741211,-0.398015141487122,0.804737865924835,3.27272725105286,2.0,0.200271517038345,3.30192732810974,0.0,4.0,-0.0743746683001518,8.59655952453613,627.04638671875,0.235702261328697,0.0,0.0291616916656494,0.0,0.0,0.0,694.000244140625,4.0,883.712585449219,0.0,0.0,327.0,839.52197265625,0.0833333358168602,2.17851138114929,2.0,574.790283203125,0.096225045621395,2.61734342575073,2.0,0.0,7.9423942565918,0.0,2.65258955955505,184.0,0.0,0.0,0.142857149243355,3.9543604850769,0.0,0.0277777779847383,0.50809121131897,2.0,1.06904494762421,2.56051349639893
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,0.0,0.0817336365580559,1.75102126598358,0.0,3.72386336326599,21.27565574646,0.792028784751892,6.0,6.48384094238281,1.94033169746399,2.46102857589722,12.7756938934326,1.16361248493195,765.130004882812,1.58153247833252,13.8419399261475,0.0,51.7134284973145,0.81821471452713,8.79303169250488,0.0,44.0287208557129,0.832851707935333,0.467776983976364,7.15690565109253,62.6876525878906,5.58405637741089,62.3683853149414,0.461538463830948,3.66032886505127,1.25786304473877,24.2711067199707,2.74849605560303,1.0,0.0,0.0781292915344238,63.2957305908203,9.42768573760986,0.857142865657806,0.0,0.753110826015472,0.118116065859795,0.0,118.480003356934,-0.371339350938797,4.51871728897095,7.038733959198,1.0,0.121464982628822,4.52188587188721,3.0,10.0,-0.0368135124444962,14.4383792877197,1668.76000976562,0.838727176189423,1.0,-0.245803594589233,0.0,1.0,1.0,1928.88525390625,6.0,2724.533203125,0.0,0.0,2154.0,2691.50561523438,0.136082768440247,5.68117904663086,1.0,2528.32861328125,0.276854544878006,8.07079792022705,1.0,0.0,14.9818801879883,1.0,10.8452682495117,588.0,0.0,0.0,2.19557762145996,8.51706409454346,0.0,0.0481125228106976,1.48486232757568,4.0,0.812599003314972,6.66270399093628
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,0.595275402069092,0.0693057775497437,2.1013240814209,3.0,4.55578422546387,19.8217792510986,7.11540079116821,5.0,1.9222846031189,1.89715969562531,2.99976396560669,13.564811706543,2.53436899185181,2608.03002929688,1.84432637691498,12.0255289077759,0.0,30.3234062194824,1.02273321151733,9.36515808105469,0.0,31.9925518035889,0.652463972568512,0.603829324245453,7.46414279937744,42.988826751709,5.6310772895813,42.6530113220215,0.5,3.70964646339417,1.36241543292999,22.6800003051758,2.59251117706299,0.0,0.0,0.176776692271233,36.6567344665527,11.4075002670288,1.0,0.0,0.433087289333344,0.201184466481209,0.400594353675842,27.6900005340576,-0.223544538021088,2.01131105422974,7.33506965637207,0.0,-0.0238341130316257,21.7277736663818,0.0,16.0,0.0377779640257359,18.0246696472168,1737.19714355469,0.348461717367172,6.0,-0.0549494549632072,0.0,0.0,0.0,1961.212890625,13.0,2588.88305664062,0.0,0.0,2492.0,2489.35864257812,0.268728733062744,3.74524021148682,3.0,2123.67895507812,0.290612131357193,5.30019283294678,0.0,0.0,16.8516178131104,0.0,5.92872953414917,814.0,0.0,0.0,0.0,9.69602966308594,0.0,0.087630569934845,1.82908844947815,0.0,0.0,7.39659214019775
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.0,0.0685906410217285,1.09986865520477,0.0,1.90005350112915,9.30096530914307,0.0,4.0,3.53277564048767,1.14176058769226,1.15187275409698,5.51974439620972,0.0,124.059997558594,0.591205477714539,5.28918552398682,0.0,29.6944217681885,0.284130305051804,4.08701467514038,0.0,17.3427772521973,0.563072204589844,0.0723724663257599,2.58578085899353,26.910343170166,1.98182582855225,31.6846027374268,0.333333343267441,1.08014357089996,0.511299014091492,10.0833330154419,0.420854866504669,0.0,0.0,0.0,29.1615123748779,3.80622839927673,0.5,0.0,0.135993793606758,0.106913715600967,0.0,60.1599998474121,0.000715754518751055,1.16385459899902,2.25,0.0,-0.0212455000728369,0.5,0.0,6.0,-0.033577099442482,5.11154460906982,671.283203125,0.438832193613052,0.0,-0.0715056657791138,0.0,1.0,2.0,759.587097167969,2.0,1009.60852050781,0.0,0.0,188.0,904.378234863281,0.0555555559694767,2.66998910903931,0.0,485.589569091797,0.198741674423218,2.97765898704529,0.0,1.0,7.26354789733887,0.0,4.23471641540527,110.0,0.0,0.0,0.5,3.66602420806885,0.0,0.020833333954215,0.94173264503479,2.0,0.0,2.89460110664368
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.284218370914459,0.0517708286643028,1.68742859363556,1.0,3.97224426269531,20.7338409423828,2.30076956748962,5.0,5.03232908248901,1.77934956550598,2.69823408126831,13.2735185623169,3.53539276123047,1453.11999511719,1.69896376132965,12.1289386749268,0.0,40.9889869689941,0.9185471534729,8.94894886016846,0.0,41.7160797119141,0.74068409204483,0.492772251367569,7.49246788024902,52.1403656005859,5.39859533309937,55.3205757141113,0.5,3.64358472824097,0.840790271759033,24.2711067199707,2.25767683982849,1.0,0.0,0.0510949455201626,61.4680061340332,11.4075002670288,1.0,2.38110160827637,1.06620156764984,0.041490912437439,0.360562384128571,,-0.779549896717072,2.64660596847534,7.65052080154419,3.0,0.59689736366272,4.39190816879272,0.0,5.0,-0.703916966915131,9.80857467651367,1740.57543945312,0.164266422390938,1.0,0.746209442615509,0.0,0.0,0.0,1979.82788085938,5.0,2709.419921875,0.0,0.0,2240.0,2685.04223632812,0.151374712586403,4.00450420379639,3.0,2642.88720703125,0.251375645399094,7.04836750030518,2.0,0.0,15.699312210083,1.0,8.68505859375,633.0,1.0,0.0,1.31037068367004,8.61942958831787,0.0,0.0422115363180637,1.22102105617523,3.0,1.73205077648163,6.16586446762085
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,2.01999998092651,0.0,0.70710676908493,0.0,11.0727415084839,0.0,0.0,0.0,4.11792278289795,0.735851228237152,0.0,0.0,3.44227266311646,0.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.127181217074394,0.0,0.0,23.7900009155273,-0.0706582590937614,0.0,0.0,0.0,0.00706765288487077,0.0,0.0,0.0,0.0,0.0,47.3094863891602,0.0,0.0,0.0,0.0,0.0,1.0,32.8861351013184,0.0,13.36851978302,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,6.0,0.0,0.0,0.0,0.790553510189056,0.0,0.0,0.0,0.0,0.0,0.253546267747879
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.0,0.144024193286896,3.15866279602051,1.0,5.94784021377563,14.6564893722534,0.0,2.0,1.53261888027191,3.89306855201721,4.53839540481567,10.2203464508057,0.0,876.059997558594,3.46967554092407,9.0899429321289,0.0,29.5519638061523,2.2895667552948,7.41226863861084,0.0,29.3695545196533,,1.40211200714111,5.82879686355591,41.6260566711426,4.62664175033569,39.2444381713867,0.5,3.11371231079102,0.98254805803299,15.8790168762207,2.17678999900818,0.0,0.0,0.0,33.9027099609375,7.51300716400146,1.0,0.5,0.344862997531891,0.176776692271233,0.0,,-0.186039105057716,1.25089049339294,4.26035499572754,0.0,0.0073405560106039,14.3924131393433,2.0,5.0,0.00651648081839085,14.4207906723022,1149.76879882812,0.136082768440247,0.0,0.0237545687705278,7.0,0.0,0.0,1334.36315917969,6.0,1803.46496582031,0.144337564706802,0.0,925.0,1728.79504394531,0.268728733062744,2.58604741096497,0.0,1592.57690429688,0.321817278862,3.69925904273987,1.0,0.0,12.1555290222168,0.0,5.05335521697998,346.0,0.0,0.0298142395913601,0.0,8.24893474578857,0.0,0.0809346437454224,2.27472257614136,0.0,0.0,7.12454414367676
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0185185186564922,0.174792468547821,0.0,1.03527474403381,5.81999111175537,2.00414514541626,1.0,0.0,0.119434997439384,0.589121699333191,3.9318516254425,0.5,200.0,0.335167527198792,2.91228413581848,0.0,8.0,0.0823979601264,2.30209517478943,0.0,8.0,0.864949405193329,0.0261891391128302,1.59538793563843,9.0,1.10517168045044,7.0,0.400000005960464,0.348461717367172,0.096225045621395,6.125,0.144337564706802,0.0,0.0,0.0,3.0,3.11111116409302,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,1.79999995231628,1.0,0.0,7.73231601715088,0.0,6.0,0.0,3.96540641784668,387.989349365234,0.0,0.0,0.0,0.0,0.0,0.0,404.009490966797,5.0,453.287109375,0.0,0.0,64.0,327.250152587891,0.102062076330185,0.492799282073975,0.0,119.919326782227,0.0721687823534012,0.594861328601837,0.0,0.0,4.67120838165283,0.0,0.492799282073975,60.0,0.0,0.0,0.0,2.60760712623596,0.0,0.0320750139653683,0.179152488708496,0.0,0.0,1.6148077249527
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.381571412086487,0.0447789765894413,1.76410114765167,5.0,3.47140550613403,15.8280630111694,5.30713558197021,3.0,4.25141477584839,2.22228002548218,2.40588784217834,10.082447052002,3.52267241477966,1429.05004882812,1.60089433193207,8.02384567260742,0.0,31.3961486816406,0.910751640796661,6.61249589920044,0.0,24.7786617279053,0.876177489757538,0.45286962389946,5.21059322357178,32.2727813720703,4.04826259613037,40.1422080993652,0.444444447755814,2.64796280860901,0.462558060884476,19.0476188659668,1.52387678623199,0.0,0.0,0.0,42.2249526977539,9.90397834777832,0.800000011920929,0.0,0.542907118797302,0.088229551911354,0.0,46.6100006103516,-0.286323249340057,1.10490465164185,5.28979587554932,2.0,-0.0641415268182755,7.29205322265625,0.0,4.0,0.222382694482803,14.2187824249268,1353.05261230469,0.252697080373764,6.0,-0.224290192127228,2.0,0.0,1.0,1533.67407226562,3.0,2049.28735351562,0.0,1.0,888.0,2320.94677734375,0.0680413842201233,2.78817558288574,1.0,2265.66381835938,0.135508760809898,4.64399576187134,2.0,0.0,13.5734367370605,0.0,6.87403726577759,296.0,0.0,0.0,0.200000002980232,7.7458233833313,0.0,0.0240562614053488,1.15230226516724,2.0,0.63245552778244,4.81777048110962
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.0833333358168602,0.114694587886333,1.13996815681458,2.0,3.67008090019226,12.9578189849854,1.94455397129059,3.0,3.74492192268372,1.31128811836243,2.44198513031006,8.723876953125,1.78201687335968,990.059997558594,1.7319929599762,7.42801809310913,0.0,26.7566547393799,1.05641639232635,5.9191722869873,0.0,24.3329582214355,0.845387399196625,0.691300928592682,4.6585807800293,33.6354637145996,3.6934642791748,30.5012989044189,0.5,2.60328769683838,0.453836262226105,14.4099721908569,1.99047183990479,1.0,0.0,0.0,26.6618537902832,6.96320009231567,1.0,1.5,0.420452952384949,0.020833333954215,0.0,,-0.405461221933365,1.03025674819946,3.99583768844604,0.0,0.360099762678146,3.76916909217834,0.0,6.0,-0.304866284132004,7.94180536270142,1207.44067382812,0.0833333358168602,2.0,0.23638890683651,1.0,0.0,0.0,1369.88317871094,3.0,1816.08374023438,0.096225045621395,0.0,676.0,1636.10144042969,0.272165536880493,2.09335231781006,1.0,1359.87475585938,0.415355086326599,3.1781849861145,1.0,0.0,11.2510347366333,1.0,4.05087852478027,326.0,2.0,0.0360843911767006,0.0,6.81867361068726,1.0,0.0818603560328484,0.842056930065155,0.0,0.5,5.03118896484375
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.333333343267441,0.0653127580881119,0.889656066894531,0.0,2.42682385444641,11.4222850799561,1.03570473194122,3.0,2.40685200691223,0.936864912509918,1.11445260047913,7.04091262817383,1.66633629798889,415.059997558594,0.699345469474792,6.23216390609741,0.0,32.6944198608398,0.341015696525574,5.02725315093994,0.0,20.7858657836914,0.837151050567627,0.161826550960541,3.03359055519104,30.4366092681885,2.16881251335144,38.1765632629395,0.444444447755814,1.33240854740143,0.53787088394165,13.0666666030884,0.785817086696625,1.0,0.0,0.0,22.3388557434082,5.91499996185303,0.800000011920929,0.0,0.352709263563156,0.125400274991989,0.0,45.060001373291,-0.191585466265678,1.14693319797516,3.81096410751343,0.0,-0.0297609008848667,1.65096366405487,0.0,6.0,0.108924016356468,6.4474196434021,867.3154296875,0.333333343267441,0.0,-0.0737990215420723,0.0,0.0,2.0,957.790771484375,3.0,1227.57019042969,0.0,1.0,394.0,1122.13122558594,0.0680413842201233,2.66405010223389,1.0,770.507629394531,0.184195280075073,2.79942178726196,1.0,0.0,9.74972629547119,1.0,3.42391967773438,204.0,0.0,0.0,0.0,4.80439043045044,0.0,0.0240562614053488,1.11230373382568,0.0,0.333333343267441,3.50465774536133
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.721124768257141,0.137754127383232,1.88056206703186,3.0,2.98719000816345,8.43072128295898,2.88884544372559,0.0,3.14734530448914,1.93211650848389,2.15188241004944,5.10906076431274,4.83966255187988,851.010009765625,1.3444105386734,4.80337953567505,0.0,11.7744693756104,0.915320217609406,3.35415959358215,0.0,11.3320922851562,0.769012808799744,0.174703046679497,2.6792049407959,15.6641836166382,1.46274888515472,14.9962759017944,0.5,1.04373681545258,0.863500475883484,9.09090900421143,0.196418553590775,1.0,0.0,0.0,11.3283681869507,3.59999990463257,1.0,0.0,0.0752622708678246,0.179115906357765,0.0,20.2299995422363,-0.0240425206720829,0.993793487548828,2.21453285217285,0.0,-0.0120851658284664,1.65096366405487,0.0,0.0,-0.00141777843236923,6.83080291748047,642.672729492188,0.232307806611061,3.0,-8.63958412082866e-05,4.0,0.0,0.0,708.489624023438,0.0,915.533935546875,0.0,0.0,150.0,795.748779296875,0.0680413842201233,1.83847367763519,0.0,469.149505615234,0.175366476178169,2.72335362434387,0.0,0.0,7.87793493270874,0.0,2.77096581459045,95.0,0.0,0.0,0.0,4.78990936279297,0.0,0.0680413842201233,1.52066850662231,0.0,0.0,4.39344358444214
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.16666667163372,0.0614824593067169,3.04332137107849,2.0,4.97243309020996,13.7591485977173,1.83426427841187,4.0,3.30192732810974,3.2469265460968,3.59452939033508,8.41483306884766,1.24957597255707,535.090026855469,1.83714950084686,7.67812013626099,1.0,55.5998229980469,1.00972270965576,5.65634155273438,0.0,38.3745613098145,0.892308473587036,0.558323085308075,4.40707874298096,53.8121948242188,3.02868127822876,63.9124336242676,0.444444447755814,1.80924606323242,1.41261446475983,16.0555553436279,1.007479429245,0.0,1.0,0.111803397536278,60.8240852355957,6.96320009231567,0.800000011920929,0.0,0.571382164955139,0.112873218953609,1.5,82.4800033569336,-0.443670034408569,1.80055010318756,4.56599283218384,2.0,0.329808801412582,0.57235711812973,0.0,3.0,-0.25175353884697,3.48040437698364,1099.60949707031,0.284517794847488,4.0,0.0662044435739517,0.0,0.0,3.0,1237.93249511719,1.0,1656.39868164062,0.0,0.0,612.0,1641.51721191406,0.0555555559694767,3.35823965072632,3.0,1381.26000976562,0.205950379371643,4.78171539306641,0.0,0.0,13.6315879821777,0.0,6.22201204299927,247.0,0.0,0.0,0.0,8.70742702484131,0.0,0.0161374304443598,2.22813415527344,0.0,0.0,7.02948188781738
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,0.5,0.0515406094491482,1.21761894226074,0.0,2.89777374267578,17.0351696014404,2.34158778190613,4.0,4.75006055831909,1.21314382553101,2.00633978843689,10.7698755264282,2.70870018005371,1094.06005859375,1.20643925666809,10.6620225906372,0.0,29.4150581359863,0.56406170129776,7.0639533996582,0.0,27.0740013122559,0.799115002155304,0.29854542016983,6.11358737945557,42.9639701843262,4.64497089385986,38.8159103393555,0.454545468091965,2.73689436912537,0.706757128238678,19.3263893127441,1.78992223739624,1.0,0.0,0.0134987309575081,42.4468231201172,8.39273357391357,0.833333313465118,0.0,0.534758746623993,0.0661965683102608,0.0,41.8199996948242,-0.315618097782135,2.67215824127197,5.78566741943359,1.0,0.0860730707645416,7.73910045623779,3.0,10.0,0.00443347822874784,13.9592924118042,1224.83715820312,0.497890949249268,3.0,-0.175160065293312,1.0,0.0,0.0,1398.60314941406,8.0,1875.19946289062,0.0,0.0,1252.0,1855.22973632812,0.16666667163372,3.6280472278595,1.0,1701.35424804688,0.207630321383476,5.85896444320679,1.0,0.0,12.6327209472656,1.0,8.01988983154297,419.0,0.0,0.0,0.0,6.98101139068604,0.0,0.0555555559694767,0.927522778511047,0.0,0.16666667163372,5.14271450042725
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.0,0.075598880648613,0.906366407871246,0.0,2.74128437042236,15.4054126739502,0.0,5.0,6.37222766876221,0.894934296607971,1.67415964603424,9.96923446655273,0.0,541.070007324219,1.02911341190338,9.14257907867432,0.0,33.9857559204102,0.438368439674377,6.93541383743286,0.0,26.4442329406738,0.745951771736145,0.189631953835487,5.85111379623413,39.0816497802734,3.80189442634583,40.0517578125,0.5,2.36154246330261,0.539568066596985,17.3553714752197,1.27455353736877,1.0,0.0,0.0,39.5063323974609,8.0222225189209,1.0,0.5,0.466754287481308,0.0397772379219532,0.0,61.689998626709,-0.269379913806915,1.59969234466553,5.0,1.0,0.21894645690918,4.9417290687561,2.0,11.0,-0.349236398935318,12.8046846389771,1115.69921875,0.235702261328697,0.0,0.270592927932739,0.0,0.0,1.0,1262.02917480469,7.0,1647.515625,0.0,0.0,1020.0,1555.09802246094,0.151374712586403,3.00305604934692,0.0,1260.04211425781,0.317625373601913,5.14320707321167,2.0,0.0,11.2339496612549,1.0,6.05717945098877,408.0,1.0,0.0,0.25,6.13524007797241,0.0,0.0518340393900871,0.82417219877243,1.0,0.0,4.40555047988892
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.99859499931335,0.0452491343021393,1.47036910057068,1.0,2.72152900695801,12.1817979812622,1.08712863922119,0.0,1.5,1.46226322650909,1.92604613304138,7.44200134277344,3.76471042633057,1281.06005859375,1.23251724243164,7.26689052581787,0.0,23.9276924133301,0.858242869377136,4.17532110214233,0.0,21.0014228820801,0.772924661636353,0.506593585014343,3.71286463737488,29.411584854126,2.59263896942139,24.499979019165,0.375,1.95772755146027,1.55484712123871,14.0625,1.15188384056091,0.0,0.0,0.25,28.7498378753662,6.07438039779663,0.600000023841858,4.0612621307373,0.328258574008942,0.0,0.0,,-0.335463553667068,2.17303252220154,5.26446294784546,0.0,0.381152480840683,0.0,0.0,0.0,-0.371913105249405,0.94494080543518,1134.984375,0.0,5.0,0.259397923946381,0.0,0.0,0.0,1250.59533691406,0.0,1630.1513671875,0.0,0.0,452.0,1489.47106933594,0.0680413842201233,1.77000296115875,0.0,1391.44189453125,0.144337564706802,3.24501752853394,1.0,0.0,11.5337657928467,1.0,3.7614369392395,196.0,4.0,0.0,0.0,6.87216854095459,1.0,0.020833333954215,1.01815342903137,0.0,0.0,5.66419172286987
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,1.71250033378601,0.0588708110153675,2.019127368927,1.0,3.14649605751038,15.2840929031372,4.37438154220581,3.0,6.67872285842896,2.47780919075012,2.18896913528442,9.43395805358887,8.9466781616211,1301.05004882812,1.27129185199738,8.05078029632568,0.0,23.4578647613525,0.611510455608368,6.62723159790039,0.0,22.4911079406738,0.79919421672821,0.249587744474411,5.11328125,30.4872283935547,3.59598755836487,36.760066986084,0.5,2.13680672645569,0.65088826417923,18.0499992370605,1.07108044624329,0.0,0.0,0.0,38.1515693664551,8.44444465637207,1.0,0.0,0.675135433673859,0.153112486004829,0.16666667163372,55.8400001525879,-0.401711314916611,1.35748136043549,4.4963264465332,2.0,-0.046521820127964,2.31898379325867,0.0,4.0,0.33311465382576,8.05601978302002,1216.58874511719,0.472972095012665,4.0,-0.333760142326355,1.0,0.0,0.0,1395.40124511719,3.0,1912.32104492188,0.0,1.0,754.0,2129.93041992188,0.0680413842201233,3.47563576698303,2.0,2010.90954589844,0.175366476178169,5.68105602264404,2.0,0.0,12.5967149734497,0.0,8.44493675231934,244.0,0.0,0.0,0.200000002980232,6.38655233383179,0.0,0.0240562614053488,1.35819792747498,2.0,1.09204828739166,4.63630247116089
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.512992799282074,0.0237628296017647,0.394677221775055,0.0,1.65579080581665,11.9662551879883,2.96148872375488,2.0,1.19055080413818,0.419073104858398,0.96049278974533,7.61339235305786,1.81985867023468,721.049987792969,0.639119148254395,6.61897611618042,0.0,18.6289024353027,0.280723690986633,4.47630262374878,0.0,18.1595726013184,0.973190546035767,0.151393130421638,3.18331098556519,23.237943649292,2.54541063308716,20.6575717926025,0.5,1.54065799713135,0.44160071015358,14.0625,1.03473269939423,1.0,0.0,0.0,18.3806686401367,7.34999990463257,1.0,0.16666667163372,0.436180055141449,0.0,0.0,57.4199981689453,-0.383918553590775,1.10517168045044,5.77777767181396,0.0,0.294630765914917,4.32963848114014,0.0,6.0,-0.179339334368706,6.45510816574097,782.190612792969,0.0,0.0,0.0879173949360847,0.0,0.0,0.0,842.194885253906,4.0,1031.74621582031,0.0,1.0,500.0,935.954772949219,0.0833333358168602,1.53058302402496,1.0,803.711669921875,0.117851130664349,1.89444768428802,1.0,0.0,9.58385372161865,2.0,2.42195320129395,238.0,0.0,0.0,0.0,4.75847434997559,0.0,0.0277777779847383,0.40736648440361,0.0,0.5,3.31377935409546
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,1.89207994937897,0.0491262935101986,2.00426173210144,0.0,3.19294619560242,13.9746913909912,3.66545391082764,3.0,1.65096366405487,2.23486733436584,1.76651644706726,8.21547412872314,3.71132397651672,1063.06005859375,1.22604632377625,8.33525562286377,0.0,34.0465621948242,0.592036783695221,6.03379964828491,0.0,30.0952663421631,0.791192770004272,0.33039590716362,3.7203311920166,40.2879829406738,2.9945707321167,40.314338684082,0.444444447755814,1.77472567558289,1.76937770843506,16.0555553436279,1.06855046749115,0.0,1.0,0.272833198308945,37.6660423278809,5.96982145309448,0.800000011920929,0.0,0.471000880002975,0.288575828075409,0.5,57.3699989318848,-0.453077703714371,2.83950853347778,4.26666688919067,0.0,0.407260537147522,1.65096366405487,0.0,5.0,-0.195565566420555,5.85380077362061,977.977600097656,0.550863802433014,3.0,-0.0654670000076294,0.0,0.0,1.0,1108.44079589844,3.0,1537.60034179688,0.0,0.0,622.0,1455.75073242188,0.0680413842201233,4.54256200790405,2.0,1159.6171875,0.150174587965012,5.17491149902344,0.0,0.0,12.2618455886841,0.0,6.12032604217529,248.0,1.0,0.0,0.0,6.32492589950562,0.0,0.0240562614053488,2.02742528915405,1.0,1.0,5.79555225372314
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.0,0.0869406387209892,2.29368257522583,5.0,4.73718118667603,16.8302154541016,0.0,3.0,0.685006737709045,2.4710488319397,3.21455359458923,11.7162752151489,0.0,1657.05004882812,2.22136640548706,10.0700387954712,0.0,33.1527061462402,1.28171324729919,8.53117275238037,0.0,29.308837890625,0.874534785747528,0.766956984996796,6.69637727737427,40.4543762207031,5.12962818145752,39.2329559326172,0.454545468091965,3.20806431770325,0.928746819496155,18.7810649871826,2.2046582698822,0.0,0.0,0.0625,36.9735794067383,9.08734703063965,0.833333313465118,0.5,0.294212251901627,0.100592233240604,0.0,,-0.133300393819809,1.45105040073395,5.01925945281982,0.0,-0.0021117920987308,25.4285526275635,0.0,10.0,-0.0507647804915905,12.8416290283203,1720.64086914062,0.216506347060204,1.0,0.0489035360515118,2.0,0.0,1.0,1991.37036132812,9.0,2708.82958984375,0.144337564706802,1.0,1341.0,2660.06323242188,0.287457466125488,3.41798567771912,0.0,2493.31762695312,0.244320973753929,5.31826782226562,0.0,0.0,14.2600069046021,0.0,6.4819278717041,456.0,2.0,0.0559016987681389,0.0,8.49998664855957,0.0,0.099381260573864,1.75826609134674,0.0,0.0,6.5637903213501
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,0.0607335232198238,1.081822514534,0.0,3.10441184043884,17.9054126739502,1.02598559856415,5.0,5.04042720794678,1.20987808704376,1.81282818317413,11.163722038269,1.61683428287506,744.090026855469,1.19936168193817,11.1928215026855,0.0,39.6767501831055,0.543087422847748,8.01730346679688,0.0,31.0220146179199,0.891068935394287,0.304241746664047,5.52457904815674,50.8040962219238,4.73503637313843,50.5209350585938,0.5,2.91460776329041,0.733419120311737,20.3136005401611,2.07380795478821,1.0,0.0,0.0134987309575081,41.1273612976074,8.58950614929199,1.0,0.0,0.851589143276215,0.0871115773916245,0.200000002980232,,-0.439231991767883,2.8900158405304,6.04640102386475,3.0,-0.0518971160054207,4.55375957489014,3.0,8.0,0.075936384499073,12.6744508743286,1192.13110351562,0.786566078662872,2.0,-0.0255056992173195,1.0,0.0,1.0,1363.19921875,6.0,1837.49987792969,0.0,0.0,1565.0,1791.27563476562,0.151374712586403,4.80073833465576,2.0,1477.74194335938,0.268025726079941,5.08550453186035,1.0,0.0,12.9284105300903,0.0,7.05280017852783,535.0,0.0,0.0,0.5,6.94492292404175,0.0,0.0464116781949997,1.11066746711731,1.0,0.81649661064148,5.08771133422852
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,0.0653127580881119,0.797893106937408,1.0,2.21659779548645,9.8449354171753,1.14297616481781,3.0,2.40685200691223,0.88656210899353,1.07499957084656,6.13022899627686,0.934275984764099,328.040008544922,0.706988573074341,5.38276815414429,,29.559965133667,0.341370403766632,4.13940525054932,,17.5679378509521,0.809719264507294,0.169737562537193,2.60883259773254,26.1910629272461,2.00753474235535,32.6824417114258,0.5,1.16523063182831,0.472573101520538,11.0769233703613,0.663434386253357,,,0.0,18.1761169433594,5.02422142028809,1.0,0.0,0.186987280845642,0.107142858207226,0.0,32.5900001525879,-0.0831747055053711,0.964203774929047,3.32409977912903,1.0,-0.00109663745388389,2.14426136016846,,6.0,-0.022501839324832,7.57937431335449,780.319885253906,0.16666667163372,1.0,0.0105084888637066,1.0,0.0,,855.311401367188,3.0,1078.45239257812,0.0,0.0,262.0,948.019287109375,0.0680413842201233,1.94286894798279,,621.462097167969,0.184195280075073,2.12706422805786,1.0,0.0,8.60137176513672,1.0,2.76955556869507,155.0,0.0,0.0,0.0,4.60340785980225,,0.0240562614053488,0.960093557834625,,0.0,3.29439663887024
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.355689316987991,0.0613085217773914,1.49905526638031,1.0,3.86300849914551,21.4409465789795,3.95035934448242,4.0,5.81609010696411,1.612144947052,2.43346571922302,13.7734050750732,4.21094274520874,1589.08996582031,1.55989801883698,12.4442749023438,0.0,37.3239860534668,0.764832019805908,9.49330711364746,0.0,34.8451194763184,0.892799735069275,0.381192266941071,7.18378400802612,50.6835289001465,5.76849460601807,52.4173965454102,0.5,3.61281490325928,0.684409618377686,25.2622222900391,2.32803773880005,0.0,0.0,0.0134987309575081,53.022144317627,12.1427717208862,1.0,0.16666667163372,0.818706035614014,0.127899244427681,0.57235711812973,69.4800033569336,-0.407630890607834,2.58726644515991,7.57119989395142,1.0,-0.061580378562212,8.61584568023682,3.0,10.0,0.0359046123921871,15.8731393814087,1548.13269042969,0.770685791969299,3.0,0.20310840010643,0.0,0.0,0.0,1767.92236328125,8.0,2355.9296875,0.0,0.0,2512.0,2468.00170898438,0.16666667163372,4.7967700958252,3.0,2231.24951171875,0.196817278862,6.49916553497314,3.0,0.0,15.9872226715088,2.0,8.71041011810303,668.0,0.0,0.0,0.0,8.39499950408936,0.0,0.0555555559694767,1.31620895862579,1.0,0.825481832027435,5.7998948097229
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.421716332435608,0.0625831782817841,1.29813599586487,4.0,2.90400981903076,11.2591485977173,3.18555998802185,0.0,3.53277564048767,1.38711190223694,1.98200595378876,7.18507051467896,3.28384494781494,1234.0400390625,1.24642074108124,5.88675594329834,0.0,16.8544330596924,0.787663698196411,4.45997476577759,0.0,16.3292026519775,0.733306705951691,0.294696837663651,3.71103000640869,21.6302623748779,2.44783616065979,22.3257579803467,0.5,1.82431471347809,0.433186739683151,13.0666666030884,0.743387579917908,1.0,0.0,0.0,20.9344120025635,6.55401659011841,1.0,1.5,0.266136974096298,0.098470412194729,0.0,,-0.200005933642387,0.811611413955688,3.81096410751343,0.0,0.186295419931412,2.02732348442078,0.0,0.0,-0.198853492736816,5.19102096557617,874.467224121094,0.19245009124279,5.0,0.0895030573010445,4.0,0.0,0.0,963.383728027344,0.0,1234.15881347656,0.0,0.0,390.0,1230.81616210938,0.0555555559694767,1.81854486465454,0.0,967.309692382812,0.189678534865379,3.08989310264587,1.0,0.0,9.95490550994873,1.0,3.77645373344421,207.0,2.0,0.0,0.0,5.9418625831604,0.0,0.0240562614053488,0.963741898536682,0.0,0.0,4.15121936798096
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.711378633975983,0.0,11.3550128936768,5.0,13.5658483505249,14.7781744003296,4.36259603500366,0.0,0.0,11.9540205001831,13.7110996246338,8.94974708557129,0.0,1258.09997558594,11.2262506484985,7.47487354278564,2.0,57.9097175598145,12.0262660980225,4.97487354278564,0.0,55.9487342834473,0.882901430130005,6.70454072952271,4.10615539550781,74.1847991943359,1.78033006191254,61.4398422241211,0.5,1.29549515247345,4.38178062438965,19.0,0.603553414344788,0.0,2.0,0.670820415019989,67.8181686401367,9.83364868164062,1.0,0.0,0.595385253429413,0.0,1.44224953651428,171.320007324219,-0.470932185649872,1.85355341434479,8.0,0.0,0.397346585988998,1.89464569091797,0.0,0.0,-0.366467952728271,0.0,1357.98132324219,0.0,8.0,0.186016753315926,0.0,0.0,0.0,1475.92126464844,0.0,1821.19775390625,0.0,0.0,792.0,1820.50048828125,0.0,2.87132024765015,4.0,1649.79467773438,0.0,4.62132024765015,0.0,0.0,16.7507877349854,0.0,3.32582521438599,282.0,0.0,0.0,0.0,14.4787397384644,2.0,0.0,6.58407163619995,0.0,0.0,15.9270429611206
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,1.88988161087036,0.0,3.21433639526367,1.0,3.87249732017517,12.8783149719238,0.800000011920929,0.0,3.20884418487549,2.6402428150177,2.69311714172363,7.26863193511963,6.10283517837524,721.059997558594,1.10713028907776,6.84131908416748,0.0,46.4004707336426,0.616293370723724,4.41208791732788,0.0,25.0254306793213,0.735301077365875,0.492122799158096,3.13549852371216,43.0775604248047,1.10313367843628,53.3813018798828,0.5,0.70104455947876,1.22461128234863,16.0,0.478822350502014,0.0,0.0,0.0,44.2185325622559,7.34999990463257,1.0,0.0,0.303102254867554,0.444055199623108,0.0,45.6100006103516,-0.192894443869591,1.58251559734344,5.77777767181396,1.0,0.101045526564121,0.0,0.0,1.0,-0.0436875633895397,2.17637634277344,1268.05029296875,0.536491930484772,5.0,-0.0335948430001736,2.0,0.0,3.0,1361.08178710938,0.0,1662.412109375,0.0,1.0,478.0,1628.32788085938,0.0,3.04986238479614,0.0,1375.48559570312,0.0,4.11481142044067,3.0,0.0,12.8436946868896,0.0,3.35990405082703,193.0,0.0,0.0,0.0,7.03632116317749,1.0,0.0,2.4761700630188,1.0,0.0,6.14688587188721
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0,0.100771859288216,1.44020092487335,0.0,3.36758232116699,13.9493827819824,0.0,6.0,5.29643678665161,1.44028222560883,2.1705105304718,9.75401973724365,0.0,520.059997558594,1.30794787406921,8.52605056762695,0.0,36.8654594421387,0.587034225463867,7.38314485549927,0.0,27.2881927490234,0.802318096160889,0.321749895811081,6.09181356430054,39.8564071655273,4.80068922042847,45.4246215820312,0.454545468091965,2.78136515617371,0.571664392948151,14.9173555374146,2.08330392837524,0.0,0.0,0.0,42.3315277099609,6.84000015258789,0.833333313465118,3.30192732810974,0.205220639705658,0.123358629643917,0.0,,-0.0579583048820496,1.07690334320068,3.44250011444092,2.0,-0.0761639997363091,6.70422315597534,0.0,10.0,-0.050009161233902,12.4174356460571,1337.90588378906,0.328532844781876,0.0,0.0303353201597929,0.0,0.0,2.0,1548.69799804688,8.0,2093.9970703125,0.0,0.0,852.0,2063.58349609375,0.25,2.88035488128662,0.0,1622.25720214844,0.359116762876511,4.62608289718628,0.0,0.0,11.675443649292,0.0,6.07457494735718,372.0,0.0,0.0,0.0,6.58302116394043,0.0,0.0655555576086044,1.19823515415192,0.0,0.0,4.8213062286377
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,1.88988161087036,0.0460156425833702,2.999183177948,0.0,3.63772749900818,18.1103668212891,1.60000002384186,4.0,6.35979080200195,3.39197254180908,2.70903849601746,10.3738040924072,7.77664518356323,1175.10998535156,1.62452936172485,10.9928312301636,0.0,35.2145195007324,0.939735293388367,7.02354145050049,0.0,34.9408378601074,0.804620862007141,0.491517186164856,5.75495624542236,45.5904998779297,4.68422794342041,48.3741340637207,0.5,3.88191843032837,1.35506510734558,21.043478012085,1.59969186782837,0.0,0.0,0.0417188480496407,58.9513359069824,7.92000007629395,1.0,0.0,0.37146258354187,0.310302168130875,0.0,140.059997558594,-0.0953986644744873,3.33808398246765,4.9886622428894,0.0,-0.0313447676599026,0.5,0.0,6.0,0.0448005571961403,5.60793161392212,1601.95385742188,1.05515933036804,4.0,-0.0466497465968132,2.0,2.0,0.0,1880.13195800781,2.0,2746.41015625,0.0,1.0,1042.0,3009.93505859375,0.0555555559694767,5.45274448394775,0.0,2990.80493164062,0.124002821743488,7.7232494354248,0.0,1.0,13.5449914932251,0.0,11.4156951904297,275.0,0.0,0.0,3.1143274307251,7.52378988265991,0.0,0.020833333954215,2.14605331420898,6.0,0.0,6.34162855148315
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,0.5,0.644676744937897,2.46572494506836,1.0,4.81392240524292,18.7338409423828,2.66794109344482,3.0,5.31624794006348,2.89146399497986,3.14340925216675,12.3750476837158,3.33362126350403,1654.05004882812,2.2006471157074,11.7762222290039,,43.7489128112793,1.0022120475769,8.62395191192627,,33.5639343261719,0.675468266010284,0.467383503913879,7.03526210784912,51.7153396606445,5.55336618423462,41.5564880371094,0.466666668653488,3.16624927520752,1.76344215869904,20.7270412445068,2.08709526062012,0.0,,0.16666667163372,44.7920532226562,9.0,0.875,0.0,0.444388508796692,0.193447262048721,0.200000002980232,35.5299987792969,-0.260513782501221,2.38108277320862,5.51770114898682,2.0,0.089429996907711,13.4274263381958,,12.0,-0.0248885825276375,16.5227203369141,1666.56994628906,0.282117545604706,3.0,-0.0457441247999668,0.0,0.0,,1928.92138671875,9.0,2411.59497070312,0.496193736791611,0.0,1945.0,2218.34399414062,1.1257266998291,3.77821469306946,,2065.16577148438,1.37706232070923,5.5912127494812,2.0,0.0,16.1278419494629,0.0,7.23982620239258,644.0,0.0,0.407229274511337,0.0,9.14603614807129,,0.584890842437744,2.27008318901062,1.0,0.534522473812103,7.95922899246216
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,1.5,0.0709031298756599,3.0693359375,5.0,4.57131814956665,15.5102252960205,5.41495227813721,2.0,0.333333343267441,3.17492485046387,2.66143131256104,9.800443649292,0.948683321475983,1884.05004882812,1.82313895225525,9.8298397064209,0.0,30.5671863555908,1.1090407371521,7.26439476013184,0.0,25.4747428894043,0.96688199043274,0.602760791778564,4.77535533905029,38.2844696044922,3.55136680603027,35.4500503540039,0.454545468091965,2.27266907691956,2.06355404853821,17.3553714752197,1.37566339969635,1.0,0.0,0.305901706218719,28.3326835632324,7.05078125,0.833333313465118,0.5,0.268169939517975,0.849341630935669,0.0,,-0.138427585363388,2.67547678947449,4.73338222503662,0.0,-0.0216099880635738,9.97135829925537,0.0,5.0,0.0330466330051422,6.61037969589233,1471.42553710938,1.43566012382507,4.0,-0.00495807779952884,2.0,0.0,1.0,1678.77221679688,4.0,2317.80737304688,0.144337564706802,1.0,963.0,2112.4228515625,0.185395404696465,5.18705177307129,0.0,1785.0439453125,0.193289935588837,5.41288042068481,0.0,0.0,13.8732557296753,0.0,6.30896711349487,376.0,2.0,0.0559016987681389,0.0,7.83930349349976,0.0,0.067306250333786,3.23851037025452,0.0,0.0,7.28543949127197
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0,0.136699184775352,2.32610321044922,5.0,3.77241659164429,13.2946825027466,0.0,3.0,1.65096366405487,2.4907500743866,2.91507625579834,9.19510746002197,0.0,954.070007324219,1.63957619667053,8.42608737945557,0.0,37.0544090270996,1.09604012966156,6.98735857009888,0.0,27.4227561950684,0.637939214706421,0.55140894651413,6.16994380950928,41.9586868286133,3.9836163520813,39.6925430297852,0.444444447755814,2.98522782325745,0.781547605991364,13.9591836929321,1.86952304840088,0.0,0.0,0.0294627826660872,52.5285339355469,5.78000020980835,0.800000011920929,0.5,0.556942045688629,0.100940354168415,0.5,,-0.32766792178154,1.45614206790924,2.88000011444092,0.0,-0.036921925842762,7.40685415267944,0.0,5.0,0.112313844263554,8.03965854644775,1334.40026855469,0.260110020637512,3.0,-0.0099572381004691,1.0,0.0,2.0,1578.75598144531,3.0,2251.54858398438,0.269337564706802,1.0,660.0,2078.9697265625,0.330660581588745,3.19980955123901,2.0,1976.88977050781,0.415894269943237,5.90913867950439,0.0,0.0,11.7990818023682,0.0,7.26711702346802,286.0,2.0,0.0975683629512787,0.0,6.8778018951416,0.0,0.113880850374699,1.46335124969482,0.0,0.0,5.35858964920044
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.516459047794342,0.0446354746818542,2.25105738639832,0.0,4.47626686096191,13.0520420074463,2.07639455795288,3.0,1.65096366405487,1.68820190429688,2.09586048126221,7.9148325920105,2.36193585395813,569.080017089844,1.16360104084015,7.28612422943115,1.0,33.0105018615723,0.720294833183289,5.68915414810181,0.0,32.4600944519043,0.829289317131042,0.413613945245743,3.9424901008606,41.1643333435059,2.40138983726501,37.6506958007812,0.444444447755814,1.72493016719818,1.22706735134125,15.0588235855103,0.984835684299469,0.0,1.0,0.111803397536278,31.6485385894775,6.25,0.800000011920929,0.0,0.470208436250687,0.0480260848999023,1.5,103.730003356934,-0.380379468202591,1.83601915836334,4.0,0.0,0.348315328359604,1.65096366405487,0.0,5.0,-0.233015611767769,5.85380077362061,796.617309570312,0.232307806611061,1.0,-0.00694260140880942,0.0,1.0,0.0,900.247680664062,3.0,1205.74035644531,0.0,0.0,540.0,1163.7509765625,0.0680413842201233,3.5762243270874,3.0,913.38818359375,0.155437618494034,4.84273242950439,0.0,0.0,11.2868919372559,0.0,4.54367780685425,233.0,0.0,0.0,0.5,7.13374519348145,0.0,0.0240562614053488,2.21410799026489,2.0,0.825481832027435,6.25799083709717
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.16666667163372,0.0456435456871986,1.62101149559021,7.0,3.62861251831055,10.3889055252075,3.22427701950073,0.0,0.5,1.89332687854767,2.82641243934631,6.79122352600098,1.17348229885101,1043.03002929688,1.89902973175049,5.23615217208862,0.0,21.2622108459473,0.932142496109009,4.20165205001831,0.0,18.1702175140381,0.763494312763214,0.497749954462051,3.43205499649048,24.3916702270508,2.11403369903564,22.8344020843506,0.5,1.08106076717377,0.332189947366714,12.0714282989502,0.597758710384369,0.0,0.0,0.0,23.670093536377,6.47750854492188,1.0,0.0,0.206883445382118,0.0912870913743973,0.0,45.6100006103516,-0.173496082425117,0.538451671600342,3.59183669090271,0.0,0.13592617213726,7.47801208496094,0.0,0.0,-0.0589711889624596,5.72054958343506,964.311828613281,0.164266422390938,4.0,-0.0123607590794563,6.0,0.0,0.0,1049.00427246094,0.0,1281.53381347656,0.0,1.0,312.0,1282.19982910156,0.102062076330185,1.4800351858139,0.0,1063.06201171875,0.0589255653321743,2.53214144706726,1.0,0.0,10.1073045730591,0.0,2.84669256210327,166.0,0.0,0.0,0.0,6.71126556396484,1.0,0.102062076330185,0.930532336235046,1.0,0.0,4.99203586578369
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,4.03000020980835,0.0,1.73205077648163,0.0,62.6835975646973,0.0,0.0,0.0,12.5561504364014,0.487032920122147,0.0,0.0,47.9866561889648,0.0,0.0,0.5,0.0,1.4578629732132,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.129209727048874,0.0,0.0,0.0,-0.09635528922081,0.577350258827209,,0.0,0.031750425696373,0.0,0.0,0.0,0.0,0.0,228.361831665039,0.0,0.0,0.0,0.0,0.0,2.0,194.132553100586,0.0,135.155410766602,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,9.0,0.0,0.0,0.0,2.4432008266449,0.0,0.0,0.0,0.0,0.0,3.31373596191406
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,0.035155788064003,1.4123170375824,0.0,1.79692077636719,8.48312759399414,0.0,2.0,0.5,1.61534452438354,1.04569065570831,4.99901866912842,0.0,86.0500030517578,0.757674813270569,5.33472633361816,0.0,42.2110023498535,0.24280709028244,3.16114091873169,0.0,19.1393203735352,0.609693706035614,0.165980935096741,2.22068309783936,49.8860397338867,1.76329302787781,30.2516899108887,0.400000005960464,0.662478983402252,1.90415191650391,9.09090900421143,0.426776707172394,0.0,0.0,0.364465743303299,24.613899230957,3.1640625,0.666666686534882,0.0,0.240633562207222,0.248977497220039,0.0,,-0.139710411429405,1.7990380525589,2.5,1.0,-0.0379353202879429,2.38110160827637,0.0,4.0,0.115531235933304,3.30192732810974,797.747131347656,0.433012694120407,1.0,-0.0812270641326904,0.0,0.0,4.0,889.320190429688,3.0,1154.87866210938,0.0,0.0,148.0,914.636352539062,0.0833333358168602,2.21394371986389,0.0,587.211547851562,0.125,2.48772692680359,0.0,0.0,8.2148380279541,0.0,3.2981743812561,89.0,0.0,0.0,0.0,4.20901727676392,0.0,0.0215165745466948,1.43480038642883,0.0,0.0,4.51179122924805
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,2.0482382774353,0.0,1.13448333740234,0.0,3.97332954406738,16.4138488769531,0.0,0.0,1.17598414421082,0.998708009719849,1.43757474422455,9.81096839904785,5.14380168914795,1024.10998535156,0.721085786819458,8.32637882232666,0.0,43.9210891723633,0.427973181009293,6.30984163284302,0.0,34.3384819030762,0.790872693061829,0.212782487273216,3.12315368652344,44.6973533630371,2.3307478427887,46.1549682617188,0.5,1.4548054933548,1.16998076438904,21.0,0.624482095241547,0.0,0.0,0.0,33.7734718322754,11.5520000457764,1.0,0.125,0.605052053928375,0.0912870913743973,0.16666667163372,159.699996948242,-0.452640533447266,1.52015936374664,9.58579921722412,2.0,0.20611684024334,0.0,0.0,0.0,-0.0712106227874756,0.0,1341.61596679688,0.333333343267441,2.0,0.17953260242939,0.0,0.0,0.0,1395.75463867188,0.0,1618.982421875,0.0,2.0,1140.0,1580.68005371094,0.0,3.20057320594788,2.0,1414.15063476562,0.0,2.72750449180603,4.0,0.0,15.0960817337036,2.0,3.48418974876404,416.0,0.0,0.0,0.16666667163372,8.74017906188965,3.0,0.0,1.66264796257019,2.0,1.15470051765442,6.67671966552734
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.0,0.0263114888221025,0.404318660497665,0.0,1.30935895442963,8.26758480072021,0.80820620059967,2.0,2.38110160827637,0.365237325429916,0.756208419799805,5.25321865081787,1.04004192352295,251.029998779297,0.424472123384476,4.31112766265869,0.0,13.3234071731567,0.131597489118576,3.55267763137817,0.0,12.3283681869507,0.824077904224396,0.0500529184937477,2.49305462837219,16.1028366088867,1.62917327880859,16.6567363739014,0.5,0.672679245471954,0.17838516831398,9.09090900421143,0.319417029619217,1.0,0.0,0.0,13.2093982696533,4.13265323638916,1.0,0.0,0.340864390134811,0.0306620299816132,0.0,46.5299987792969,-0.202411592006683,0.607487261295319,2.21453285217285,1.0,0.106573946774006,3.96540641784668,0.0,5.0,-0.161003842949867,5.55315780639648,471.500305175781,0.19245009124279,0.0,0.117230847477913,0.0,0.0,0.0,517.327819824219,4.0,646.600219726562,0.0,0.0,152.0,574.255432128906,0.0833333358168602,1.5687084197998,1.0,341.733489990234,0.131445854902267,2.29240942001343,1.0,0.0,6.07311105728149,0.0,2.61361408233643,99.0,0.0,0.0,0.25,3.11745357513428,0.0,0.0277777779847383,0.367900490760803,1.0,0.70710676908493,2.00873064994812
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,4.03000020980835,0.0,1.73205077648163,0.0,27.1382598876953,0.0,0.0,0.0,8.85521221160889,0.623540103435516,0.0,0.0,26.1382598876953,0.0,0.0,0.5,0.0,0.841697573661804,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.146240457892418,0.0,0.0,0.0,-0.109680347144604,0.577350258827209,,0.0,0.0365601144731045,0.0,0.0,0.0,0.0,0.0,177.885971069336,0.0,0.0,0.0,0.0,0.0,3.0,151.20263671875,0.0,105.975578308105,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,9.0,0.0,0.0,0.0,1.96396100521088,0.0,0.0,0.0,0.0,0.0,2.22692251205444
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.25,0.0762082859873772,1.48014712333679,0.0,3.15368890762329,14.0436058044434,1.73987793922424,5.0,2.60639142990112,1.45091581344604,2.12812280654907,8.86501026153564,2.90183520317078,814.070007324219,1.27753162384033,8.93297672271729,0.0,28.1166439056396,0.815415441989899,6.21194410324097,0.0,29.893159866333,0.612441122531891,0.335400491952896,5.23253726959229,38.7982025146484,3.46826529502869,37.8885307312012,0.5,2.79305267333984,0.870458662509918,15.3900003433228,1.05802440643311,0.0,0.0,0.0361295826733112,34.2134399414062,6.18549346923828,1.0,1.5,0.347420930862427,0.0830857455730438,0.0,106.349998474121,-0.224305689334869,2.26496386528015,4.23140478134155,0.0,0.152023047208786,3.12415194511414,0.0,9.0,-0.183246836066246,7.8993673324585,1372.60510253906,0.348461717367172,2.0,0.144401669502258,0.0,0.0,0.0,1568.55883789062,5.0,2181.29443359375,0.0,0.0,722.0,2038.53979492188,0.151374712586403,3.43296551704407,0.0,1713.87609863281,0.309195280075073,5.32456398010254,0.0,1.0,11.0421352386475,0.0,6.08337831497192,306.0,1.0,0.0,0.5,6.40692186355591,0.0,0.0422115363180637,1.23224484920502,2.0,0.0,5.09433889389038
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,1.03291809558868,0.03891396895051,2.78801798820496,1.0,4.34520292282104,19.5245800018311,1.26491105556488,5.0,15.1628198623657,3.97697925567627,3.13783168792725,11.4498138427734,8.76601886749268,1081.09997558594,2.4225537776947,11.3352613449097,0.0,46.6746520996094,1.64914071559906,7.78815793991089,0.0,35.5846214294434,0.843711912631989,0.941136837005615,6.19296550750732,55.6983947753906,5.5895562171936,59.3024444580078,0.5,4.26201963424683,1.16746771335602,23.0400009155273,2.69234395027161,0.0,0.0,0.0134987309575081,78.2380828857422,9.27392292022705,1.0,0.0,0.857136726379395,0.169986292719841,0.0,,-0.430049121379852,3.19125032424927,5.48960304260254,2.0,-0.0663617625832558,0.0,5.0,2.0,0.26993465423584,4.05879878997803,1735.22204589844,0.822137475013733,4.0,-0.124661579728127,1.0,0.0,0.0,2032.34765625,0.0,2895.697265625,0.0,0.0,1278.0,3412.11279296875,0.0453609228134155,5.19197750091553,0.0,3591.3857421875,0.133322894573212,8.1011791229248,2.0,0.0,15.4648294448853,0.0,13.5869464874268,315.0,0.0,0.0,0.16666667163372,9.48825645446777,2.0,0.0139754246920347,1.84358870983124,2.0,0.0,7.01187181472778
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.251976311206818,6.42127370834351,0.0,5.8567099571228,9.46410179138184,0.0,0.0,9.1254653930664,9.34938430786133,3.38137316703796,5.46410179138184,0.0,192.059997558594,1.95223665237427,5.154700756073,0.0,58.2765197753906,0.998824298381805,4.97606754302979,0.0,23.7104244232178,0.532800793647766,0.28571429848671,2.87293410301208,41.4208488464355,1.65868926048279,90.6973724365234,0.200000002980232,0.829344630241394,1.30930733680725,10.0833330154419,0.222222223877907,0.0,0.0,0.0,69.986946105957,3.3950617313385,0.25,0.0,0.298728197813034,0.857142865657806,0.0,0.0,3.46944695195361e-18,1.15470051765442,1.5625,0.0,-0.149364098906517,0.0,0.0,0.0,-0.0746820494532585,0.0,1161.49096679688,0.666666686534882,0.0,-3.46944695195361e-18,6.0,0.0,6.0,1349.00231933594,0.0,1878.3134765625,0.0,0.0,174.0,1810.26770019531,0.0370370373129845,3.64273452758789,0.0,871.111022949219,0.222222223877907,4.97606754302979,0.0,0.0,10.2674617767334,0.0,7.01965713500977,102.0,0.0,0.0,0.0,5.92792224884033,0.0,0.0370370373129845,4.48108768463135,0.0,0.0,5.69027423858643
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.0,0.375352025032043,3.3968391418457,5.0,6.12692928314209,16.3969764709473,1.59977662563324,2.0,6.71446418762207,3.8081693649292,4.58054256439209,11.0585508346558,2.43554353713989,1610.06005859375,3.05255317687988,10.0502815246582,0.0,39.1094207763672,1.60999727249146,8.33642578125,0.0,31.7864189147949,0.697896659374237,1.00985050201416,7.12530994415283,49.5980377197266,5.19036340713501,48.5722770690918,0.461538463830948,3.22558522224426,0.988576531410217,17.8111991882324,2.25192809104919,1.0,0.0,0.0,46.444953918457,7.92000007629395,0.857142865657806,0.0,0.37355563044548,0.241781085729599,0.0,,-0.308638036251068,1.5705144405365,4.15879011154175,0.0,0.294597148895264,8.24514579772949,0.0,5.0,-0.258606433868408,14.9977378845215,1824.99157714844,0.367893666028976,1.0,0.110896676778793,8.0,0.0,1.0,2147.73315429688,4.0,3001.85205078125,0.078567422926426,1.0,1238.0,2868.939453125,0.433252096176147,3.59075164794922,0.0,2497.15112304688,0.63140082359314,6.22367143630981,2.0,0.0,14.6855134963989,1.0,8.03916931152344,478.0,0.0,0.0912870913743973,0.25,9.33859729766846,1.0,0.349681824445724,2.31317949295044,1.0,0.0,7.71669626235962
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.111111111938953,0.0,0.223265647888184,1.0,1.00571620464325,10.9746913909912,1.03394627571106,0.0,1.65096366405487,0.162394344806671,0.526973247528076,6.65059566497803,1.38959658145905,347.070007324219,0.200148522853851,5.06383609771729,0.0,17.7633590698242,0.0807488411664963,3.54420948028564,0.0,15.5468530654907,0.589257001876831,0.0330535732209682,2.69957900047302,18.6816806793213,1.28518486022949,19.9307346343994,0.444444447755814,0.6305792927742,0.150623053312302,14.0,0.294512152671814,2.0,0.0,0.0,21.285530090332,8.31999969482422,0.800000011920929,0.965489387512207,0.561537504196167,0.0111803403124213,0.0,110.559997558594,-0.271026283502579,0.6910440325737,6.1875,1.0,0.0140708051621914,0.16666667163372,0.0,1.0,-0.213020637631416,2.2941734790802,519.741088867188,0.117851130664349,2.0,0.333767771720886,0.0,0.0,0.0,538.535583496094,0.0,616.236511230469,0.0,0.0,344.0,608.035522460938,0.0,1.40924251079559,1.0,541.029602050781,0.0,2.08358860015869,3.0,0.0,7.7986364364624,3.0,2.03531241416931,174.0,0.0,0.0,0.25,3.67940449714661,0.0,0.0,0.224165916442871,0.0,0.40824830532074,1.9440233707428
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,0.5,0.0526229776442051,2.15356278419495,0.0,3.17798519134521,12.4662551879883,4.61880207061768,4.0,1.53261888027191,2.17992687225342,1.92286026477814,7.99803733825684,2.52982211112976,884.02001953125,1.19927704334259,7.73495864868164,0.0,18.5489387512207,0.683928191661835,6.1361083984375,0.0,18.6641845703125,0.74764883518219,0.29303315281868,4.3415265083313,27.3283672332764,3.3709614276886,27.3283672332764,0.5,2.40543627738953,1.06573784351349,13.4320983886719,1.08662402629852,2.0,0.0,0.125,20.6641845703125,5.32544374465942,1.0,0.0,0.112190566956997,0.333333343267441,0.0,40.4599990844727,-0.0363869480788708,1.77670896053314,3.0625,0.0,-0.0228597111999989,8.69190216064453,0.0,10.0,0.000379105564206839,12.3619976043701,1127.13549804688,0.622008442878723,2.0,0.0169616639614105,0.0,0.0,0.0,1306.22314453125,8.0,1830.11389160156,0.0,0.0,516.0,1779.255859375,0.16666667163372,3.72806739807129,0.0,1324.34594726562,0.25,4.81010866165161,0.0,0.0,10.0132293701172,0.0,5.96599149703979,262.0,0.0,0.0,0.100000001490116,5.58994817733765,0.0,0.0555555559694767,1.93594992160797,0.0,0.0,4.71874809265137
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.19055080413818,0.0365953594446182,0.84347414970398,0.0,1.75650143623352,11.4222850799561,0.0,0.0,3.39504766464233,0.767728567123413,1.32265496253967,6.96923446655273,5.71476173400879,879.059997558594,0.715730845928192,6.80342769622803,0.0,24.5126934051514,0.528456151485443,3.74754691123962,0.0,18.6135902404785,0.969208717346191,0.155965015292168,3.61638426780701,28.0692024230957,2.24336266517639,22.7315120697021,0.5,1.91054344177246,0.791864573955536,13.0666666030884,0.716638624668121,0.0,0.0,0.0,27.7362632751465,5.91499996185303,1.0,4.0612621307373,0.357147037982941,0.0,0.0,,-0.330898225307465,1.51341998577118,5.03999996185303,0.0,0.350153028964996,0.0,0.0,0.0,-0.387172669172287,0.0,905.2041015625,0.0,4.0,0.27184471487999,2.0,0.0,1.0,991.804870605469,0.0,1260.39147949219,0.0,0.0,386.0,1138.63293457031,0.0680413842201233,1.51184463500977,0.0,1047.705078125,0.164266422390938,2.84965133666992,2.0,0.0,10.2603712081909,2.0,3.07304763793945,181.0,3.0,0.0,0.0,5.5050163269043,0.0,0.0180421955883503,0.606863439083099,0.0,0.0,4.35557508468628
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.5,0.958907663822174,3.18116474151611,0.0,5.32317113876343,20.3111896514893,2.62408518791199,3.0,7.59643507003784,4.53275346755981,3.59800577163696,13.3237352371216,3.7276782989502,1645.06005859375,2.79886937141418,12.496955871582,0.0,117.199577331543,1.34226477146149,9.39123249053955,0.0,43.1319961547852,0.9461207985878,0.571451723575592,7.76993560791016,98.1608352661133,6.08528327941895,54.6780128479004,0.466666668653488,3.56999564170837,2.54304909706116,22.6800003051758,2.44967555999756,0.0,0.0,0.16666667163372,67.4264526367188,9.87128162384033,0.875,0.0,0.536445260047913,0.213089123368263,0.200000002980232,59.3199996948242,-0.258158951997757,2.51029205322266,5.79561042785645,2.0,-0.00556599581614137,12.9015808105469,0.0,12.0,0.081038810312748,18.8104515075684,1971.08813476562,0.365450888872147,2.0,-0.149652361869812,1.0,0.0,0.0,2281.1796875,9.0,2876.61352539062,0.496193736791611,0.0,2244.0,2757.84741210938,1.11689782142639,4.28947687149048,2.0,2702.3046875,1.35620033740997,6.53918361663818,2.0,0.0,18.6054344177246,0.0,8.57184410095215,680.0,0.0,0.407229274511337,0.0,10.3705348968506,0.0,0.660349726676941,2.83225297927856,1.0,0.534522473812103,9.9875831604004
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.16666667163372,0.0436439104378223,1.8911052942276,4.0,3.28121733665466,18.6543369293213,3.34162521362305,5.0,6.08364343643188,2.38339185714722,2.40479063987732,11.0559663772583,1.8851683139801,1129.10998535156,1.59360158443451,10.7113561630249,0.0,33.0439605712891,0.937587320804596,7.30847120285034,0.0,28.9563312530518,0.832275927066803,0.425868809223175,6.41428518295288,45.7906455993652,4.95415544509888,50.0554466247559,0.444444447755814,4.00521850585938,0.641170024871826,22.0416660308838,2.03678464889526,0.0,0.0,0.0134987309575081,63.384033203125,9.08734703063965,0.800000011920929,0.0,0.491315126419067,0.14286008477211,0.0,97.5400009155273,-0.188489630818367,2.86796498298645,5.25,0.0,0.0322883389890194,3.58146524429321,3.0,5.0,-0.0117731476202607,7.89949941635132,1269.35473632812,0.87089216709137,5.0,0.0456072092056274,2.0,2.0,0.0,1493.89025878906,1.0,2124.94848632812,0.0,1.0,1180.0,2477.98974609375,0.0453609228134155,4.8773980140686,0.0,2483.81689453125,0.146608799695969,8.20627689361572,0.0,1.0,13.0916547775269,0.0,12.307671546936,322.0,0.0,0.0,1.44224953651428,7.13075828552246,0.0,0.0180421955883503,1.29876804351807,4.0,0.0,5.05316877365112
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.25,0.149904772639275,4.91610479354858,1.0,8.28730201721191,14.0436058044434,1.369793176651,2.0,4.24264049530029,3.25735235214233,4.34345674514771,9.02098560333252,1.23442685604095,682.080017089844,2.91153860092163,8.05069637298584,1.0,40.3637847900391,2.15002489089966,7.36457443237305,0.0,40.1371078491211,0.755034685134888,1.42089140415192,5.25214529037476,55.0812911987305,3.74999094009399,49.0133743286133,0.444444447755814,2.60920023918152,2.5055718421936,15.3900003433228,1.76668429374695,0.0,1.0,0.335410207509995,40.2656517028809,6.18549346923828,0.800000011920929,0.0,0.626493692398071,0.079460509121418,0.5,,-0.464217036962509,1.71992516517639,3.02958583831787,2.0,0.44041919708252,4.28426074981689,0.0,4.0,-0.508147478103638,8.50282955169678,1300.15625,0.36982524394989,0.0,0.384630620479584,0.0,0.0,0.0,1524.54992675781,4.0,2135.51782226562,0.0641500279307365,1.0,701.0,2038.60131835938,0.347716152667999,4.3177433013916,2.0,1513.23364257812,0.624990701675415,6.15716695785522,2.0,0.0,12.8878450393677,0.0,6.82261848449707,283.0,0.0,0.0279508493840694,0.25,9.56334209442139,1.0,0.102638646960258,4.90544033050537,2.0,0.666666686534882,10.1479082107544
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,0.0284601077437401,0.155508920550346,0.0,0.893088161945343,5.98312759399414,0.0,2.0,0.333333343267441,0.163530826568604,0.474321842193604,3.78769373893738,0.0,169.020004272461,0.308288514614105,3.3650438785553,0.0,9.13445663452148,0.0569202154874802,2.30453038215637,0.0,8.49827766418457,0.675069749355316,0.0,1.4267463684082,10.9965543746948,1.30473780632019,7.99655437469482,0.400000005960464,0.333333343267441,0.17076064646244,6.125,0.0,1.0,0.0,0.0,2.49827718734741,2.51999998092651,0.666666686534882,0.0,0.0707517489790916,0.0,0.0,46.25,-0.0212392676621675,0.577350258827209,1.79999995231628,0.0,-0.00484593026340008,3.30192732810974,0.0,6.0,-0.00194008101243526,5.65685415267944,339.597503662109,0.0,0.0,-0.026567917317152,0.0,0.0,0.0,360.166748046875,4.0,425.971496582031,0.0,0.0,62.0,281.844970703125,0.0833333358168602,0.81649661064148,0.0,71.7566528320312,0.16666667163372,0.760079681873322,0.0,1.0,4.33396482467651,0.0,1.13807117938995,58.0,0.0,0.0,0.0,2.33364915847778,0.0,0.0277777779847383,0.197177410125732,0.0,0.0,1.5915322303772
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,0.0,0.294904977083206,2.3014349937439,2.0,3.47922301292419,12.4138488769531,1.0628536939621,3.0,4.42733764648438,2.72827172279358,2.80981612205505,8.13022899627686,0.90000730752945,512.059997558594,1.77165150642395,7.25200748443604,0.0,33.5239028930664,1.07084047794342,5.79161071777344,0.0,25.1182308197021,0.404796004295349,0.577621519565582,5.0944881439209,39.7356758117676,3.79892492294312,39.1227722167969,0.444444447755814,2.49990367889404,0.646127700805664,13.4320983886719,1.55003225803375,0.0,0.0,0.0,42.0643920898438,5.76000022888184,0.800000011920929,0.0,0.512093722820282,0.135417431592941,0.0,,-0.327829599380493,1.17394018173218,2.87970614433289,1.0,0.0792026743292809,2.9685697555542,0.0,6.0,0.179964393377304,8.82600879669189,1234.04528808594,0.275708943605423,3.0,-0.339133769273758,0.0,0.0,1.0,1460.82434082031,3.0,2070.79956054688,0.078567422926426,1.0,507.0,1913.92236328125,0.303080826997757,2.61252236366272,1.0,1506.08862304688,0.564138054847717,4.58618640899658,2.0,0.0,10.6768608093262,0.0,6.51299381256104,246.0,0.0,0.0684653222560883,0.200000002980232,6.26085758209229,1.0,0.174180537462234,1.37785613536835,2.0,0.63245552778244,4.74610614776611
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,0.516459047794342,0.0876165553927422,1.79791593551636,3.0,3.13614439964294,14.6983060836792,4.06585550308228,3.0,4.25141477584839,2.12799715995789,2.27128291130066,9.55774974822998,4.62200880050659,1141.06005859375,1.29280471801758,8.37817287445068,0.0,23.8178520202637,0.69880086183548,6.900803565979,0.0,24.0172805786133,0.668045341968536,0.323824316263199,5.9467568397522,33.7606239318848,4.19391441345215,36.3140907287598,0.5,2.66791248321533,0.567105054855347,16.3718814849854,1.5664256811142,0.0,0.0,0.0,38.8714981079102,7.31985712051392,1.0,0.0,0.697533071041107,0.120946258306503,0.16666667163372,,-0.454382598400116,1.30111408233643,3.62130188941956,1.0,-0.00527224410325289,4.15956974029541,0.0,4.0,0.303887844085693,9.96413612365723,1229.58532714844,0.414325267076492,5.0,-0.180739358067513,0.0,0.0,0.0,1441.04516601562,3.0,2020.59594726562,0.117851130664349,2.0,735.0,2108.85620117188,0.253933906555176,3.23993349075317,2.0,2047.97839355469,0.321975260972977,5.73395729064941,2.0,0.0,11.8807916641235,0.0,8.35338401794434,256.0,0.0,0.0456435456871986,0.200000002980232,6.38258934020996,0.0,0.0631025731563568,1.17084240913391,2.0,1.09204828739166,4.6164813041687
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,0.0,0.198461979627609,2.76627659797668,5.0,4.62678146362305,14.0436058044434,2.11710906028748,4.0,4.83240985870361,2.79258990287781,2.782062292099,8.93817615509033,1.13216090202332,1027.05004882812,1.86355423927307,8.3843879699707,0.0,36.3344345092773,0.898856818675995,7.30508995056152,0.0,24.9000301361084,0.891249120235443,0.389593929052353,4.87365961074829,38.8552474975586,3.66019463539124,54.7174377441406,0.5,2.21019387245178,1.19112622737885,15.3900003433228,1.25035417079926,2.0,0.0,0.125,35.388484954834,6.18549346923828,1.0,0.0,0.254031389951706,0.249260321259499,0.0,52.8199996948242,-0.0880661234259605,1.79397916793823,3.36596059799194,1.0,-0.0435420349240303,6.93297576904297,0.0,6.0,-0.00631338218227029,8.69058513641357,1358.80993652344,0.734156131744385,1.0,-0.0152223883196712,5.0,0.0,2.0,1571.0166015625,2.0,2178.38159179688,0.0,0.0,706.0,2131.93432617188,0.143943905830383,4.62356662750244,0.0,1527.48059082031,0.345369756221771,5.86200761795044,1.0,0.0,12.2996616363525,1.0,7.35163402557373,306.0,0.0,0.0,0.142857149243355,7.14611101150513,0.0,0.109221681952477,2.42541885375977,0.0,0.0,6.04443788528442
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.333333343267441,0.0588708110153675,0.549603521823883,0.0,1.49049186706543,6.85337114334106,2.18224716186523,3.0,1.65096366405487,0.577073276042938,0.725598752498627,4.19837713241577,3.14734530448914,289.010009765625,0.430706411600113,3.87279200553894,0.0,9.77446937561035,0.136375516653061,2.86036610603333,0.0,9.33209228515625,0.678546965122223,0.0240562614053488,1.81676292419434,12.6641836166382,1.33160018920898,10.6641836166382,0.400000005960464,0.504473328590393,0.363210737705231,7.11111116409302,0.0680413842201233,1.0,0.0,0.0,4.66418409347534,2.72222232818604,0.666666686534882,0.0,0.0577729977667332,0.0833333358168602,0.0,20.2299995422363,-0.0197718162089586,0.760079681873322,1.70414197444916,0.0,-0.0144942896440625,1.65096366405487,0.0,4.0,0.00738464342430234,5.85380077362061,441.837127685547,0.16666667163372,2.0,0.00387056428007782,0.0,0.0,0.0,477.986541748047,3.0,601.582214355469,0.0,0.0,84.0,459.842041015625,0.0680413842201233,1.47827804088593,0.0,155.813430786133,0.20412415266037,1.55802857875824,0.0,0.0,5.67926454544067,0.0,2.07593297958374,67.0,0.0,0.0,0.0,2.96164059638977,0.0,0.0240562614053488,0.69114488363266,0.0,0.0,2.26856184005737
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,0.114339932799339,1.06333565711975,0.0,2.660893201828,11.1209554672241,0.0,2.0,5.5365195274353,1.33825814723969,1.85645461082458,7.72034692764282,0.0,601.030029296875,1.37801265716553,7.34817171096802,0.0,17.079963684082,0.744451701641083,6.01508140563965,0.0,18.6647415161133,0.991029262542725,0.430994957685471,5.09853601455688,27.3294811248779,4.59668731689453,26.4956665039062,0.5,3.14484739303589,0.488216191530228,11.1111106872559,2.18630528450012,0.0,0.0,0.0,19.3847179412842,4.34911251068115,1.0,0.0,0.107339143753052,0.0430331490933895,0.0,,-0.0393045656383038,1.24401688575745,2.20415234565735,0.0,-0.0116993337869644,6.71303987503052,0.0,11.0,-0.0403198376297951,16.7830562591553,1091.0234375,0.16666667163372,0.0,0.0541238822042942,0.0,0.0,0.0,1292.1923828125,7.0,1841.34167480469,0.0,0.0,413.0,1757.20092773438,0.191638320684433,2.49744319915771,0.0,1222.07946777344,0.485667705535889,3.83049893379211,0.0,2.0,8.64336585998535,0.0,5.9078803062439,226.0,0.0,0.0,0.0,5.07798194885254,0.0,0.0642499551177025,0.835825800895691,0.0,0.0,3.89264726638794
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.333333343267441,0.0684433579444885,0.640596330165863,0.0,2.18402051925659,10.5520420074463,1.34275674819946,2.0,0.965489387512207,0.700585782527924,1.08266484737396,6.63022899627686,1.3811993598938,443.049987792969,0.794103801250458,5.72441577911377,0.0,59.5270042419434,0.357253581285477,4.45590209960938,0.0,21.5350666046143,0.90640914440155,0.145927682518959,2.72527766227722,31.9350109100342,2.07069683074951,30.9622116088867,0.444444447755814,1.09986639022827,0.547590792179108,12.0714282989502,0.664820194244385,0.0,0.0,0.0,19.6457843780518,5.77777767181396,0.800000011920929,0.0,0.343046694993973,0.0186339002102613,0.0,41.5699996948242,-0.201913923025131,0.964203774929047,3.96000003814697,0.0,-0.0171118266880512,3.30192732810974,0.0,6.0,0.130103036761284,6.29469060897827,791.780578613281,0.16666667163372,0.0,-0.0985023230314255,0.0,0.0,0.0,858.254577636719,4.0,1060.73010253906,0.0,1.0,333.0,924.940490722656,0.0833333358168602,1.99129748344421,1.0,635.042114257812,0.142258897423744,2.0913462638855,1.0,0.0,9.53707218170166,0.0,2.50172114372253,189.0,1.0,0.0,0.0,4.76911449432373,0.0,0.0277777779847383,0.777153849601746,1.0,0.333333343267441,3.53276348114014
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.57235711812973,0.0546201802790165,0.732688903808594,1.0,1.58915197849274,9.13782787322998,0.94494080543518,0.0,2.38110160827637,0.645101487636566,1.2160941362381,5.57538747787476,4.44007921218872,544.039978027344,0.584344267845154,5.41302490234375,0.0,15.0978765487671,0.368961304426193,3.0808801651001,0.0,14.3246440887451,0.773905038833618,0.0523368380963802,2.97274971008301,20.9801425933838,1.64266431331635,14.9925518035889,0.5,1.33633148670197,0.414266437292099,10.0833330154419,0.291257828474045,0.0,0.0,0.0,15.2093982696533,4.296875,1.0,0.0,0.582213878631592,0.0,1.19055080413818,44.7599983215332,-0.398548871278763,1.18972265720367,3.515625,1.0,0.249255999922752,0.0,0.0,0.0,-0.252439826726913,2.30940103530884,479.616424560547,0.0,5.0,0.194190248847008,2.0,0.0,0.0,520.124084472656,0.0,660.572082519531,0.0,0.0,202.0,558.152465820312,0.0680413842201233,1.25592231750488,3.0,429.277130126953,0.184195280075073,2.40841889381409,1.0,0.0,7.57215070724487,0.0,2.43677186965942,114.0,0.0,0.0,0.0,4.05795669555664,0.0,0.0226804614067078,0.464261829853058,1.0,0.825481832027435,2.92510581016541
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.5,0.25,2.06066012382507,5.0,2.91421365737915,6.0355339050293,3.70107173919678,0.0,0.0,1.70710682868958,2.06066012382507,3.70710682868958,0.0,520.010009765625,1.45710682868958,3.72487378120422,0.0,8.35998821258545,0.5,2.20710682868958,0.0,8.66474056243896,0.50501811504364,0.0,1.50888347625732,11.3323707580566,1.03033006191254,7.16618537902832,0.25,0.353553384542465,1.70710682868958,6.125,0.0,0.0,0.0,0.353553384542465,2.0,2.08264470100403,0.333333343267441,0.0,0.113983675837517,0.0,0.0,,-0.0817670300602913,1.20710682868958,1.79999995231628,0.0,0.0183147843927145,6.08364343643188,0.0,0.0,0.00603675283491611,0.0,441.117126464844,0.0,2.0,0.000423653342295438,3.0,0.0,0.0,472.808380126953,0.0,598.176391601562,0.0,0.0,59.0,362.544189453125,0.0883883461356163,1.20710682868958,0.0,89.37109375,0.176776692271233,1.45710682868958,0.0,0.0,6.24264049530029,0.0,1.20710682868958,52.0,0.0,0.0,0.0,4.41421365737915,0.0,0.125,1.70710682868958,0.0,0.0,4.8284273147583
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,0.0,1.71428573131561,5.154700756073,0.0,0.0,1.0,0.0,0.0,2.64273452758789,0.0,19.0400009155273,0.0,2.48803377151489,0.0,36.8510131835938,0.0,1.33333337306976,0.0,12.8069496154785,0.592591524124146,0.0,0.0,29.2324562072754,0.0,34.8510131835938,0.333333343267441,0.0,0.857142865657806,6.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.5,0.0,0.20918470621109,0.551020383834839,0.0,0.0,-0.0697282329201698,0.666666686534882,3.0,0.0,-0.104592353105545,0.0,0.0,0.0,0.0697282329201698,0.0,362.415679931641,0.333333343267441,2.0,0.0,0.0,0.0,4.0,350.808044433594,0.0,342.378082275391,0.0,0.0,29.0,172.777877807617,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,5.69027423858643,0.0,0.0,24.0,0.0,0.0,0.0,2.95194792747498,0.0,0.0,1.94381725788116,0.0,0.0,2.99647283554077
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.598408460617065,0.0,0.195091232657433,0.0,1.40790450572968,7.98312759399414,0.0,0.0,0.333333343267441,0.135339453816414,0.294998288154602,4.70190715789795,2.21041893959045,271.049987792969,0.167138949036598,3.60419034957886,0.0,18.3966674804688,0.0954124182462692,2.54611206054688,0.0,14.0557765960693,0.908526837825775,0.025000000372529,0.977283895015717,16.3291130065918,0.721404492855072,13.6323146820068,0.428571432828903,0.402368932962418,0.314686119556427,10.0,0.0833333358168602,1.0,0.0,0.0,8.66633987426758,5.76000022888184,0.75,0.333333343267441,0.279083609580994,0.0,0.0,79.4800033569336,-0.215917870402336,0.577350258827209,5.53086423873901,1.0,0.0902719870209694,0.0,0.0,0.0,0.0347242802381516,0.0,450.91650390625,0.0,1.0,-0.0830821320414543,0.0,0.0,0.0,435.928314208984,0.0,451.004272460938,0.0,0.0,141.0,377.007293701172,0.0,0.98559856414795,1.0,265.070159912109,0.0,0.643950521945953,2.0,0.0,6.97463417053223,2.0,0.638071179389954,96.0,0.0,0.0,0.0,3.84184956550598,1.0,0.0,0.444746911525726,0.0,0.5,2.41096806526184
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,1.5,0.0746473297476768,1.86849462985992,2.0,3.476322889328,14.7507123947144,2.93766689300537,2.0,2.10257887840271,2.107017993927,2.07447123527527,9.3760290145874,3.04879641532898,1469.06005859375,1.34212267398834,9.22469139099121,0.0,30.3416557312012,0.743900299072266,6.75450992584229,0.0,25.1389274597168,0.74714469909668,0.38742607831955,4.782310962677,37.5021171569824,3.61370658874512,35.7742614746094,0.444444447755814,2.35476040840149,1.84972977638245,16.3718814849854,1.45804238319397,1.0,0.0,0.288675129413605,32.7127952575684,6.84000015258789,0.800000011920929,0.5,0.418490797281265,0.258731633424759,0.0,60.1699981689453,-0.232851639389992,2.32824087142944,4.4963264465332,0.0,-0.0349109284579754,4.35397911071777,0.0,6.0,0.091221734881401,8.45763683319092,1296.13427734375,0.636082768440247,4.0,-0.0585300773382187,1.0,0.0,1.0,1479.79638671875,4.0,2016.54553222656,0.144337564706802,1.0,802.0,1840.57885742188,0.16666667163372,3.81979632377625,1.0,1753.09838867188,0.249296993017197,4.62952470779419,0.0,0.0,12.814884185791,0.0,6.47435474395752,305.0,2.0,0.0559016987681389,0.0,7.06704139709473,0.0,0.0600526407361031,1.87243902683258,0.0,0.333333343267441,6.42242479324341
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.5,0.635506510734558,2.63956999778748,0.0,5.04648208618164,20.3111896514893,2.62408518791199,3.0,7.59643507003784,3.07159948348999,3.29991459846497,13.3237352371216,3.7276782989502,1645.06005859375,2.28256034851074,12.496955871582,0.0,46.1089019775391,1.07736527919769,9.39123249053955,0.0,35.7301216125488,0.748913764953613,0.520017266273499,7.76993560791016,55.2136192321777,6.08528327941895,47.2761383056641,0.466666668653488,3.56999564170837,1.80074167251587,22.6800003051758,2.44967555999756,0.0,0.0,0.16666667163372,52.6226997375488,9.87128162384033,0.875,0.0,0.558789670467377,0.213089123368263,0.200000002980232,59.3199996948242,-0.271676242351532,2.51029205322266,5.79561042785645,2.0,-0.000114276852400508,12.9015808105469,0.0,12.0,0.0854881331324577,18.8104515075684,1811.08508300781,0.365450888872147,2.0,-0.148586750030518,1.0,0.0,2.0,2114.01782226562,9.0,2695.203125,0.496193736791611,0.0,2244.0,2598.23974609375,1.11689782142639,4.28947687149048,2.0,2520.44677734375,1.35620033740997,6.53918361663818,2.0,0.0,16.9452991485596,0.0,8.57184410095215,680.0,0.0,0.407229274511337,0.0,9.54046726226807,0.0,0.580476403236389,2.40368151664734,1.0,0.534522473812103,8.22262954711914
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.25,0.0595027692615986,4.57761096954346,1.0,8.13727188110352,13.8804693222046,1.31000518798828,2.0,2.38110160827637,2.79526042938232,4.12775993347168,9.09346580505371,0.863054394721985,814.090026855469,2.71691417694092,7.96138000488281,,40.3092918395996,1.82020795345306,7.12082433700562,,40.5249900817871,0.766881823539734,1.13288271427155,4.87221908569336,54.220458984375,3.68945693969727,48.3471717834473,0.5,2.57483100891113,2.45992827415466,15.3900003433228,1.72535836696625,0.0,,0.335410207509995,37.1948661804199,6.63520431518555,1.0,1.0,0.504751443862915,0.0501469224691391,0.5,130.029998779297,-0.357576221227646,1.58864283561707,3.55555558204651,1.0,0.293909937143326,4.11402320861816,0.0,5.0,-0.354140281677246,6.5518536567688,1307.13879394531,0.242833852767944,0.0,0.258502542972565,0.0,0.0,,1506.0458984375,4.0,2035.63879394531,0.0,1.0,728.0,2011.57348632812,0.138888895511627,3.80316400527954,2.0,1496.37646484375,0.280444771051407,4.96548461914062,1.0,0.0,12.9795970916748,0.0,5.25096607208252,306.0,2.0,0.0,0.0,9.6092185974121,,0.0417532026767731,4.74324178695679,1.0,0.333333343267441,10.0795593261719
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,1.95206499099731,0.0,1.32603025436401,3.0,2.49090623855591,11.13782787323,4.31086349487305,0.0,0.908560276031494,1.81865477561951,1.89851129055023,6.46843290328979,4.93842363357544,1114.03002929688,1.3264023065567,5.78513669967651,0.0,21.2622108459473,0.772484064102173,3.09706258773804,0.0,17.1702175140381,0.725658714771271,0.31622776389122,2.46288251876831,23.2254848480225,1.68591642379761,20.1667728424072,0.428571432828903,0.793148458003998,1.04010343551636,14.0,0.272165536880493,0.0,0.0,0.0,21.5020313262939,7.3125,0.75,0.0,0.208113744854927,0.0559016987681389,0.0,45.6100006103516,-0.177168428897858,1.21886551380157,7.03999996185303,0.0,0.144861578941345,0.94494080543518,0.0,0.0,-0.0708579793572426,3.91332173347473,906.892700195312,0.117851130664349,8.0,-0.00427625421434641,0.0,0.0,0.0,948.465698242188,0.0,1109.357421875,0.0,1.0,326.0,1069.05310058594,0.0,1.44837236404419,0.0,1058.50415039062,0.0,2.0526397228241,1.0,0.0,10.8562278747559,0.0,2.8844633102417,142.0,0.0,0.0,0.0,6.37158870697021,1.0,0.0,0.913992822170258,1.0,0.0,5.60686302185059
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,0.650697648525238,0.107379287481308,2.67664432525635,3.0,4.59855556488037,19.6459007263184,1.71158242225647,5.0,15.1628198623657,3.63026452064514,3.59945678710938,12.0736045837402,6.76752805709839,1286.09997558594,2.37747883796692,11.9942655563354,0.0,41.9068870544434,1.67750775814056,8.43130302429199,0.0,34.9095115661621,0.743846356868744,1.01265168190002,7.12264728546143,56.8059005737305,6.00067853927612,55.9631538391113,0.5,4.83287715911865,1.09606504440308,22.2908096313477,3.38229084014893,0.0,0.0,0.0134987309575081,73.9738082885742,9.0,1.0,0.25,0.971291303634644,0.152135610580444,0.0,,-0.551568448543549,3.12221479415894,5.09342575073242,2.0,-0.0241425950080156,1.02598559856415,5.0,2.0,0.236136689782143,7.61990022659302,1711.43823242188,0.799125611782074,6.0,-0.121181078255177,1.0,0.0,0.0,2057.220703125,0.0,2993.30590820312,0.144337564706802,0.0,1409.0,3255.21704101562,0.128694251179695,5.07971811294556,1.0,3564.81762695312,0.229547947645187,8.1603889465332,2.0,0.0,15.1015119552612,1.0,13.446964263916,346.0,0.0,0.136930644512177,0.0,8.74050235748291,1.0,0.0824407413601875,1.70890617370605,1.0,0.5,7.08116912841797
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,0.0322748608887196,0.532125055789948,0.0,1.51975381374359,11.5854215621948,0.0,3.0,1.5,0.580078661441803,0.89577466249466,6.9135913848877,0.0,114.089996337891,0.58013653755188,6.71939659118652,0.0,20.7267780303955,0.238571837544441,4.6449236869812,0.0,18.8193511962891,0.491890698671341,0.0935294553637505,3.08827424049377,26.3130702972412,2.83909130096436,25.9822158813477,0.333333343267441,1.94140303134918,0.335410207509995,13.0666666030884,0.856304705142975,0.0,0.0,0.0,23.5636234283447,5.36507940292358,0.5,0.0,0.178043529391289,0.0372678004205227,0.0,102.419998168945,0.0247188322246075,1.5,3.5,0.0,0.0253361593931913,1.5,0.0,6.0,-0.00217214855365455,6.2402515411377,534.051452636719,0.5,0.0,-0.204676657915115,0.0,3.0,0.0,616.97412109375,3.0,825.737976074219,0.0,0.0,354.0,776.669311523438,0.0680413842201233,2.99156379699707,0.0,573.351501464844,0.117851130664349,2.87944531440735,0.0,0.0,7.02318143844604,0.0,4.55764055252075,147.0,0.0,0.0,3.1143274307251,3.49831628799438,0.0,0.0240562614053488,0.535280406475067,6.0,0.0,2.47893881797791
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.25,0.0,0.386088639497757,0.0,1.21125984191895,8.90577697753906,0.5,0.0,0.0,0.272350877523422,0.517270445823669,5.03782272338867,0.400000005960464,179.070007324219,0.284269422292709,4.45028877258301,0.0,35.1737976074219,0.146458253264427,3.03234791755676,0.0,24.6407566070557,0.729863286018372,0.0,1.24069023132324,34.3316535949707,0.901047587394714,22.4316387176514,0.5,0.40824830532074,0.553819298744202,11.0,0.0,0.0,1.0,0.0186432246118784,22.2203903198242,4.79289960861206,1.0,0.0,0.62253075838089,0.0,1.5,54.5699996948242,-0.606948912143707,1.33502495288849,4.44444465637207,2.0,0.545852959156036,0.0,0.0,0.0,-0.253500878810883,1.0,341.682891845703,0.0,0.0,-0.153742998838425,0.0,0.0,2.0,340.519897460938,0.0,375.244720458984,0.0,0.0,168.0,310.168304443359,0.0,2.12078189849854,3.0,243.106704711914,0.0,1.92951393127441,1.0,0.0,7.6492862701416,0.0,1.3216780424118,94.0,0.0,0.0,0.0,3.57076072692871,0.0,0.0,0.504617691040039,1.0,1.5,2.79270768165588
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.5,0.12972991168499,1.90088188648224,0.0,5.05960083007812,25.692024230957,3.41147565841675,4.0,2.6993362903595,1.75991356372833,2.97998738288879,16.3164291381836,1.35937869548798,2174.10009765625,2.0638587474823,16.8730144500732,0.0,45.4522171020508,1.10510015487671,11.5512113571167,0.0,41.8478088378906,0.815323829650879,0.522680282592773,8.2292594909668,68.5800476074219,6.67625570297241,59.6956214904785,0.5,4.8347601890564,1.96494150161743,29.5544185638428,2.99500036239624,0.0,0.0,0.276997476816177,48.4770889282227,12.69753074646,1.0,2.94168281555176,0.735583603382111,0.0714285746216774,0.0,,-0.513915777206421,5.04432916641235,10.0017232894897,2.0,0.177283003926277,18.7284889221191,6.0,13.0,0.0135939018800855,20.1678562164307,2024.63159179688,0.866025388240814,4.0,-0.0489122979342937,0.0,0.0,0.0,2300.72583007812,8.0,3067.30712890625,0.0,0.0,4426.0,2934.60424804688,0.238835453987122,6.66292095184326,0.0,2450.2490234375,0.396553069353104,7.65622472763062,2.0,0.0,19.0046310424805,3.0,8.3704481124878,923.0,1.0,0.0,0.0,10.6457033157349,0.0,0.0835064053535461,1.99808990955353,0.0,0.0,8.73727607727051
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,0.0,0.0,38.8800010681152,2.30940103530884,0.0,0.0,0.0,0.0,0.0,2.0,0.0,24.0400009155273,0.0,2.30940103530884,0.0,26.601655960083,0.0,1.33333337306976,0.0,39.9024810791016,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.960000038147,1.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,,0.0,0.444444447755814,0.015625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.36656332015991,0.0,0.0,12.0,0.0,0.0,0.0,10.8000001907349,0.0,0.0,0.0,0.0,0.0,28.9794406890869
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,1.0,0.534522473812103,4.12132024765015,0.0,0.0,0.0,0.0,0.303045749664307,2.41421365737915,0.0,44.0200004577637,0.0,1.35355341434479,0.0,20.4255065917969,0.0,0.70710676908493,0.0,7.90347480773926,0.922166585922241,0.0,0.353553384542465,6.90347480773926,0.0,5.90347480773926,0.5,0.0,0.0,5.0,0.0,0.0,0.0,0.0,8.71275329589844,4.0,1.0,0.0,0.0772592276334763,0.0,0.0,0.0,-0.0332078598439693,0.0,4.0,1.0,0.0113530382514,2.38110160827637,0.0,1.0,-0.0365978591144085,0.0,206.063125610352,0.0,1.0,0.0198230687528849,0.0,0.0,2.0,174.897933959961,0.0,125.042137145996,0.0,0.0,20.0,74.689338684082,0.0,0.0,0.0,28.1061096191406,0.0,0.0,0.0,0.0,4.12959432601929,0.0,0.0,24.0,0.0,0.0,0.0,2.19801902770996,0.0,0.0,0.0,0.0,0.0,1.0765768289566
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,4.87547540664673,0.504789769649506,9.326904296875,6.0,14.2921676635742,46.2496185302734,15.8393592834473,0.0,0.0,11.4996032714844,10.8400774002075,30.3532676696777,29.6177463531494,16417.150390625,7.5932936668396,29.1637535095215,0.0,75.2025527954102,4.62508964538574,24.4122524261475,0.0,78.3025741577148,,3.17408180236816,20.983907699585,121.437301635742,17.2460155487061,143.1455078125,0.47826087474823,12.1809005737305,3.23596811294556,51.8400001525879,9.43714332580566,3.0,0.0,0.071288488805294,151.914642333984,21.9657135009766,0.916666686534882,0.0,2.11632251739502,0.592726051807404,6.05961799621582,,-1.07766318321228,5.96148014068604,11.4667711257935,2.0,-0.0454118326306343,13.1667699813843,0.0,7.0,-0.134347945451736,45.442325592041,4942.9794921875,1.60626041889191,12.0,0.215791299939156,18.0,0.0,0.0,5924.15966796875,0.0,8713.416015625,0.0833333358168602,0.0,18992.0,9852.1748046875,0.506729900836945,13.4904747009277,10.0,9957.6630859375,1.31107461452484,22.9466209411621,5.0,0.0,39.455982208252,1.0,34.0477447509766,2548.0,0.0,0.0416666679084301,0.607379555702209,23.2689037322998,0.0,0.239431649446487,6.3322696685791,1.0,4.11645174026489,19.4905586242676
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0,0.0487841814756393,0.983613908290863,0.0,1.94183719158173,12.4556655883789,0.666666686534882,4.0,3.53277564048767,1.05387628078461,1.15422284603119,7.34111166000366,2.0,201.089996337891,0.676073610782623,7.15036106109619,0.0,21.7267780303955,0.311330437660217,5.15594100952148,0.0,19.8193511962891,0.494092851877213,0.101455949246883,3.84511208534241,28.3130702972412,2.87405204772949,30.3145866394043,0.333333343267441,2.1725332736969,0.440438449382782,14.0625,0.786863386631012,0.0,0.0,0.0,29.8919906616211,5.55765581130981,0.5,0.0,0.17491489648819,0.0984888970851898,0.0,102.419998168945,0.0169459618628025,1.63128232955933,3.25,0.0,0.0294029656797647,0.5,0.0,5.0,0.0129863806068897,5.11154460906982,641.642272949219,0.595967054367065,1.0,-0.214661285281181,0.0,3.0,0.0,749.442321777344,2.0,1039.01818847656,0.0,0.0,408.0,1047.21899414062,0.0555555559694767,3.47864675521851,0.0,778.664245605469,0.151780605316162,4.55761384963989,0.0,0.0,7.94583129882812,0.0,6.33161878585815,158.0,0.0,0.0,3.1143274307251,3.92096614837646,0.0,0.020833333954215,0.878476858139038,6.0,0.0,2.88035082817078
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.677962005138397,0.0843168050050735,2.72431468963623,7.0,4.98520183563232,16.5351696014404,5.45093011856079,0.0,6.38240623474121,2.91651368141174,4.0403413772583,10.527606010437,4.58241033554077,2139.05004882812,2.33313965797424,8.68988037109375,0.0,30.8111476898193,1.68657195568085,6.37381029129028,0.0,27.0554981231689,0.767316102981567,0.936723589897156,5.69061088562012,35.5004615783691,3.64927268028259,35.9912605285645,0.461538463830948,2.85413098335266,1.03424668312073,20.0454540252686,1.51284730434418,0.0,0.0,0.0,42.7083549499512,10.7142858505249,0.857142865657806,0.0,0.404798656702042,0.0644884407520294,0.0,81.0299987792969,-0.0324551537632942,1.24198162555695,6.57439422607422,0.0,-0.121960677206516,4.64519691467285,0.0,3.0,-0.177381709218025,13.5262975692749,1480.32507324219,0.212690398097038,6.0,0.0492611974477768,6.0,0.0,0.0,1640.74975585938,0.0,2102.47412109375,0.0,0.0,1139.0,2225.64282226562,0.0555555559694767,2.50548505783081,1.0,2153.13891601562,0.182469829916954,4.83079957962036,3.0,0.0,15.078501701355,1.0,6.02659177780151,412.0,0.0,0.0,0.25,9.43458557128906,1.0,0.0416666679084301,1.66449368000031,2.0,0.400000005960464,7.60739374160767
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,2.83274626731873,0.0,1.53779053688049,4.0,3.64492082595825,17.1733627319336,9.20641326904297,0.0,1.57367265224457,0.939179301261902,2.08273434638977,10.1587028503418,5.29394674301147,2563.03002929688,1.06205248832703,9.52166557312012,0.0,24.3234062194824,0.934358060359955,5.57994174957275,0.0,22.6604595184326,0.747480154037476,0.353515654802322,3.77066683769226,30.0991134643555,1.82325112819672,25.3283672332764,0.466666668653488,1.63641583919525,1.58550930023193,22.0,0.734201729297638,0.0,0.0,0.144337564706802,25.3246440887451,11.5226335525513,0.875,0.0,0.437928080558777,0.0,0.0833333358168602,35.5299987792969,-0.264170497655869,2.48138046264648,13.1944446563721,1.0,0.0441020168364048,7.21301317214966,0.0,3.0,0.0228212457150221,7.7428503036499,1209.50207519531,0.0,6.0,-0.031683687120676,5.0,0.0,0.0,1262.01391601562,0.0,1494.00817871094,0.0,0.0,1414.0,1338.05395507812,0.0,2.8051815032959,2.0,1264.48999023438,0.0,3.30327105522156,2.0,0.0,15.439923286438,0.0,2.23771119117737,486.0,0.0,0.0,0.0,8.26603126525879,0.0,0.0,1.66695773601532,1.0,0.40824830532074,6.97328424453735
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.5,0.0453859269618988,0.459647655487061,0.0,1.75364923477173,9.8449354171753,1.46059346199036,2.0,0.965489387512207,0.55603301525116,0.89448881149292,6.09222412109375,1.56827390193939,420.040008544922,0.660433828830719,5.5829005241394,0.0,22.2071990966797,0.272253513336182,3.97861790657043,0.0,16.1147556304932,0.731638610363007,0.112152680754662,2.36276650428772,22.7027645111084,2.03083920478821,20.730676651001,0.5,1.00364136695862,0.541565895080566,11.0769233703613,0.59160703420639,0.0,0.0,0.0,13.1144771575928,5.02422142028809,1.0,0.0,0.261200189590454,0.0456435456871986,0.0,32.3400001525879,-0.227284252643585,1.0618349313736,3.70370364189148,0.0,0.191924899816513,3.30192732810974,0.0,6.0,-0.0961920469999313,6.29469060897827,706.278747558594,0.235702261328697,0.0,-0.00862500723451376,0.0,0.0,1.0,765.173095703125,4.0,946.469360351562,0.0,1.0,268.0,801.541137695312,0.0833333358168602,1.99129748344421,0.0,540.240295410156,0.142258897423744,1.60202610492706,1.0,0.0,8.29875659942627,0.0,2.31512570381165,157.0,1.0,0.0,0.0,4.21047210693359,0.0,0.0277777779847383,0.673308968544006,1.0,0.0,3.26790857315063
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,1.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,10.0200004577637,0.0,0.70710676908493,0.0,18.4255065917969,0.0,0.0,0.0,5.90347480773926,0.617235898971558,0.0,0.0,8.71275329589844,0.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.104592353105545,0.0,0.0,0.0,-0.0697282329201698,0.0,0.0,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,91.8749542236328,0.0,0.0,0.0,0.0,0.0,2.0,64.7898406982422,0.0,24.6561908721924,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,6.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,0.0,0.0,0.0,0.909137308597565
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.25,0.0812850072979927,1.88407516479492,0.0,3.59411907196045,14.6293916702271,1.00943446159363,4.0,5.08567523956299,2.41619873046875,2.09565162658691,8.86352062225342,1.71603500843048,442.089996337891,1.43395364284515,7.95732975006104,0.0,58.5993041992188,0.720889091491699,6.68179798126221,0.0,37.5442314147949,0.777140259742737,0.307068049907684,4.3146333694458,50.7096786499023,3.38010263442993,63.0693283081055,0.444444447755814,2.01213026046753,0.804750144481659,17.0526313781738,0.998791873455048,0.0,1.0,0.0186432246118784,62.7333717346191,7.13580226898193,0.800000011920929,0.0,0.666208922863007,0.171398758888245,1.5,54.5699996948242,-0.596909403800964,1.93663287162781,4.23140478134155,1.0,0.544003784656525,0.908560276031494,0.0,6.0,-0.2851822078228,8.04132747650146,1166.32177734375,0.330933094024658,0.0,-0.0866011530160904,0.0,0.0,4.0,1330.04467773438,2.0,1811.876953125,0.0,0.0,690.0,1867.7900390625,0.0555555559694767,4.22742748260498,3.0,1513.76220703125,0.198741674423218,5.31957340240479,1.0,0.0,13.0717735290527,0.0,6.78714323043823,260.0,0.0,0.0,0.0,6.66548347473145,0.0,0.020833333954215,1.72501111030579,1.0,1.5,5.01549291610718
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.25,0.0588708110153675,0.658118009567261,0.0,1.43949389457703,6.85337114334106,2.0800838470459,3.0,2.38110160827637,0.579869508743286,0.805660843849182,4.21521425247192,3.30192732810974,289.010009765625,0.366929084062576,3.74458813667297,0.0,9.77446937561035,0.165854141116142,3.11406874656677,0.0,9.33209228515625,0.675917029380798,0.0215165745466948,1.84842574596405,12.6641836166382,1.07210290431976,12.3283681869507,0.25,0.526099443435669,0.344576835632324,7.11111116409302,0.136082768440247,1.0,0.0,0.0,4.33209180831909,2.72222232818604,0.333333343267441,0.0,0.0539319403469563,0.0645497217774391,0.0,20.2299995422363,-0.0224312208592892,0.663854598999023,1.4693877696991,0.0,0.00621890975162387,2.38110160827637,0.0,4.0,-0.0118222991004586,4.58575630187988,443.674011230469,0.272165536880493,2.0,0.00106863863766193,0.0,0.0,0.0,481.422241210938,3.0,608.240539550781,0.0,0.0,82.0,489.168029785156,0.0680413842201233,1.73396909236908,0.0,159.095596313477,0.20412415266037,1.97939205169678,0.0,0.0,5.67926454544067,0.0,2.19038987159729,63.0,0.0,0.0,0.0,2.96762371063232,0.0,0.0240562614053488,0.616456806659698,0.0,0.0,2.24041557312012
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,1.90365397930145,0.13613785803318,2.45004916191101,0.0,3.63718104362488,16.6543369293213,1.78986060619354,4.0,6.86643552780151,2.89425873756409,2.43437957763672,10.0912427902222,7.28521108627319,1387.06994628906,1.6330189704895,10.6549472808838,0.0,40.4688911437988,0.932654917240143,7.34685468673706,0.0,29.422477722168,0.81967282295227,0.528089702129364,5.88321685791016,47.8993873596191,4.83872890472412,51.720890045166,0.5,3.20738816261292,2.20462489128113,18.3402652740479,2.10506391525269,0.0,0.0,0.288675129413605,54.5051040649414,6.85714292526245,1.0,0.0,0.537991583347321,0.283064633607864,0.16666667163372,,-0.350719213485718,3.06455016136169,4.30839014053345,0.0,0.10136341303587,0.333333343267441,0.0,6.0,0.00276576145552099,6.50159645080566,1533.22973632812,0.798869490623474,6.0,-0.052063200622797,1.0,0.0,2.0,1794.19519042969,2.0,2581.24340820312,0.096225045621395,1.0,1031.0,2499.61938476562,0.255448669195175,4.85551023483276,2.0,2290.03930664062,0.529612004756927,6.57274723052979,1.0,0.0,14.7491464614868,0.0,9.7881441116333,350.0,1.0,0.0263523142784834,0.0,7.7752423286438,0.0,0.0579439327120781,2.1981954574585,1.0,0.577350258827209,7.30938148498535
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,0.0,0.226470544934273,3.62379121780396,0.0,4.86111354827881,20.0245800018311,0.0,4.0,8.22002506256104,4.34251403808594,3.59393405914307,11.7849292755127,0.0,575.140014648438,2.21415400505066,12.725323677063,0.0,58.7799453735352,1.25060284137726,9.2153377532959,0.0,41.481071472168,0.955593645572662,0.752675712108612,7.24351835250854,77.2592468261719,5.92833662033081,77.9726333618164,0.454545468091965,3.58386874198914,1.31652355194092,22.2908096313477,2.62852501869202,0.0,0.0,0.0369084998965263,86.0867233276367,7.78799343109131,0.833333313465118,0.0,0.949873328208923,0.309225648641586,0.0,,-0.364611893892288,4.2318811416626,4.54321002960205,0.0,-0.0919504836201668,0.721124768257141,6.0,5.0,0.177783161401749,7.67534255981445,1841.35717773438,1.38933706283569,2.0,-0.412363022565842,2.0,0.0,2.0,2244.41918945312,2.0,3354.11401367188,0.078567422926426,1.0,1575.0,3512.50146484375,0.280400365591049,7.09564399719238,0.0,3304.50073242188,0.583555698394775,9.99456119537354,0.0,1.0,14.1694602966309,0.0,15.3726072311401,455.0,1.0,0.0430331490933895,0.0,7.96703433990479,0.0,0.126026153564453,2.51486754417419,1.0,0.0,6.8052282333374
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,0.0,0.0780694037675858,1.45984244346619,0.0,3.57955932617188,24.267219543457,0.0,6.0,8.71950435638428,1.49765920639038,2.23681163787842,14.692195892334,0.0,772.150024414062,1.30607664585114,15.2916603088379,0.0,55.5469589233398,0.602151036262512,10.2964544296265,0.0,42.2633094787598,0.458728224039078,0.280600190162659,8.44578742980957,73.8060455322266,5.78937005996704,73.2384414672852,0.470588237047195,3.44602537155151,0.88196462392807,28.2387504577637,2.06637763977051,2.0,0.0,0.027857543900609,77.2206039428711,11.6201581954956,0.888888895511627,0.5,1.34256958961487,0.0984628722071648,0.333333343267441,83.6399993896484,-0.888852179050446,4.52864742279053,8.62809944152832,1.0,0.337180703878403,3.48490142822266,8.0,11.0,-0.0583386234939098,13.0609283447266,1431.2666015625,0.846352696418762,2.0,-0.213429600000381,0.0,0.0,1.0,1653.5283203125,6.0,2262.330078125,0.0,0.0,3429.0,2274.02905273438,0.136082768440247,6.42000913619995,2.0,2053.78881835938,0.339632898569107,9.63953590393066,2.0,0.0,15.8044118881226,2.0,12.881706237793,867.0,0.0,0.0,0.25,8.3184814453125,0.0,0.0481125228106976,1.27839088439941,0.0,0.428972601890564,6.00929927825928
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.0,0.0,0.0721687823534012,16.0,4.19156122207642,18.589729309082,0.0,0.0,0.0500000007450581,0.0510310381650925,2.73532772064209,12.1258974075317,0.0,3625.07006835938,1.77255725860596,9.37545204162598,0.0,27.5199165344238,1.13911056518555,5.56294870376587,0.0,25.6618518829346,0.81237256526947,0.724666953086853,3.75682210922241,27.8246688842773,2.53147435188293,23.3294811248779,0.5,1.70163440704346,0.144337564706802,25.0,1.14073717594147,0.0,0.0,0.0,22.3294811248779,20.3136005401611,1.0,0.264566838741302,0.274783402681351,0.0,0.0,135.830001831055,-0.218885973095894,0.81649661064148,24.0,0.0,0.112157717347145,25.3299427032471,0.0,0.0,-0.0243804603815079,3.79973816871643,1259.99682617188,0.0,4.0,-0.0056712687946856,12.0,0.0,0.0,1248.67919921875,0.0,1254.91662597656,0.0,0.0,2556.0,1154.26879882812,0.0,0.577350258827209,0.0,1100.14270019531,0.0,0.40824830532074,2.0,2.0,15.9684085845947,0.0,0.288675129413605,812.0,3.0,0.0,0.0,9.99156379699707,0.0,0.0,0.102062076330185,0.0,0.0,6.67354440689087
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,0.0,0.106066018342972,5.0,1.35281479358673,5.81999111175537,0.0,0.0,0.0,0.100000001490116,0.858864784240723,3.8938467502594,0.0,305.019989013672,0.538210809230804,3.09673547744751,0.0,9.13445663452148,0.341227769851685,2.1438467502594,0.0,8.66446208953857,0.418953388929367,0.0353553406894207,1.48348951339722,10.2179288864136,1.02604758739471,9.99655437469482,0.25,0.709305644035339,0.0707106813788414,6.125,0.144337564706802,1.0,0.0,0.0,2.66418385505676,3.11111116409302,0.333333343267441,0.0,0.149716675281525,0.0,0.0,,-0.0923533365130424,0.288675129413605,2.22222232818604,1.0,0.0312913693487644,5.84190702438354,0.0,0.0,-0.00867316219955683,2.44179677963257,349.253570556641,0.0,1.0,-0.00512320687994361,4.0,0.0,0.0,359.273864746094,0.0,390.70556640625,0.0,0.0,61.0,391.257781982422,0.0,0.40824830532074,0.0,65.222282409668,0.0,0.433012694120407,1.0,0.0,4.92996120452881,1.0,0.40824830532074,53.0,0.0,0.0,0.0,3.11699485778809,0.0,0.0,0.100000001490116,0.0,0.0,2.10860872268677
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.25,0.0614824593067169,2.49464178085327,0.0,4.85276556015015,12.3449354171753,0.333333343267441,4.0,3.30192732810974,2.58141398429871,2.19068694114685,7.4148325920105,1.48600459098816,289.089996337891,1.51746463775635,6.88522672653198,1.0,53.5998229980469,0.818833470344543,5.65634155273438,0.0,36.3745613098145,0.737086653709412,0.421062976121902,3.40952301025391,51.1480140686035,2.6831591129303,58.7547569274902,0.5,1.53990840911865,1.41261446475983,14.0625,0.797337174415588,0.0,1.0,0.111803397536278,50.1561470031738,5.55765581130981,1.0,0.0,0.587785661220551,0.112873218953609,1.5,,-0.471382975578308,1.80055010318756,3.49519896507263,2.0,0.367950886487961,0.0,0.0,3.0,-0.305433213710785,2.82842707633972,969.223388671875,0.284517794847488,0.0,0.127777829766273,0.0,0.0,3.0,1097.64379882812,1.0,1481.35949707031,0.0,0.0,434.0,1418.34838867188,0.0555555559694767,3.75468635559082,3.0,1054.77124023438,0.205950379371643,4.28588771820068,0.0,0.0,12.2173748016357,0.0,5.41668701171875,194.0,0.0,0.0,0.0,7.5323600769043,0.0,0.0161374304443598,2.60245728492737,0.0,0.0,6.77298021316528
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.111111111938953,0.159043774008751,2.5528392791748,0.0,3.87579941749573,17.5245800018311,0.80820620059967,4.0,7.00029993057251,3.0750207901001,2.85938143730164,10.5087261199951,3.11506390571594,790.119995117188,1.79836523532867,11.1720151901245,0.0,51.3207092285156,1.00670182704926,7.63191413879395,0.0,39.8184700012207,0.769944190979004,0.625720381736755,6.86936473846436,55.7024345397949,4.81751537322998,59.2339859008789,0.5,3.10229182243347,1.37206614017487,19.3263893127441,2.38838219642639,0.0,0.0,0.0722591653466225,74.6684112548828,7.08692455291748,1.0,0.200000002980232,0.699753224849701,0.177370935678482,0.0,,-0.46362242102623,3.34349370002747,4.34567880630493,0.0,0.349033504724503,0.333333343267441,2.0,6.0,-0.345245897769928,6.08969736099243,1715.40173339844,0.602027714252472,2.0,0.101094111800194,0.0,0.0,2.0,2019.287109375,2.0,2960.32543945312,0.078567422926426,2.0,1144.0,2874.5966796875,0.303412228822708,4.78810119628906,0.0,2672.43530273438,0.617656052112579,8.30449390411377,1.0,0.0,13.8193988800049,0.0,11.290379524231,367.0,2.0,0.0288675129413605,0.595275402069092,7.96466159820557,0.0,0.0925863832235336,1.84699952602386,3.0,0.0,6.5626916885376
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.333333343267441,0.341446727514267,3.81399273872375,2.0,4.37070941925049,9.56891441345215,1.15470051765442,0.0,1.0,5.22934675216675,2.87352848052979,5.27249097824097,2.82842707633972,352.059997558594,2.05656957626343,6.05451250076294,0.0,27.3533821105957,0.98984706401825,4.62899303436279,0.0,28.9047393798828,0.489183604717255,0.247461766004562,2.45323276519775,34.2243843078613,1.91871500015259,33.4524269104004,0.400000005960464,0.788675129413605,1.28307926654816,10.0833330154419,0.20833332836628,0.0,0.0,0.102189891040325,21.5539665222168,2.75,0.666666686534882,0.0,0.324301987886429,0.510542154312134,0.0,,-0.0540415570139885,2.43428707122803,1.70132327079773,0.0,0.0306772291660309,1.0,0.0,2.0,-0.144587486982346,1.63299322128296,1133.42126464844,0.888071179389954,4.0,-0.192828223109245,0.0,0.0,0.0,1301.27233886719,0.0,1954.45104980469,0.0,0.0,172.0,1747.31066894531,0.0416666679084301,4.67830371856689,0.0,748.698120117188,0.25,5.56049585342407,2.0,0.0,7.78142642974854,0.0,7.9629077911377,94.0,0.0,0.0,1.62865054607391,5.2593731880188,0.0,0.0939849615097046,2.93629193305969,4.0,0.0,5.27919578552246
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.5,0.043919637799263,0.584433495998383,0.0,1.60915231704712,10.5520420074463,1.19389832019806,2.0,1.98270320892334,0.464042842388153,1.07780790328979,6.57538747787476,2.49915194511414,494.040008544922,0.538180232048035,6.10822629928589,0.0,23.6216793060303,0.276656687259674,3.65447378158569,0.0,17.2803840637207,0.916679680347443,0.0939000621438026,3.24380040168762,24.7814311981201,1.84395241737366,20.3983058929443,0.5,1.24631714820862,0.540044903755188,12.0714282989502,0.556294977664948,1.0,0.0,0.0,20.8851184844971,5.77777767181396,1.0,0.0,0.300720065832138,0.0,0.0,41.8199996948242,-0.249794781208038,1.18972265720367,4.88888883590698,0.0,0.169149279594421,3.53277564048767,0.0,6.0,-0.0679980739951134,5.98511123657227,717.239807128906,0.0,2.0,0.0127077400684357,1.0,0.0,1.0,773.147521972656,4.0,946.474548339844,0.0,0.0,335.0,800.034729003906,0.0833333358168602,1.31986618041992,1.0,653.271606445312,0.142258897423744,2.30465960502625,1.0,0.0,8.82332038879395,1.0,2.19481444358826,176.0,0.0,0.0,0.0,4.65366125106812,0.0,0.0277777779847383,0.483002573251724,0.0,0.5,3.477290391922
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.25,0.0511388927698135,1.40148568153381,3.0,3.53200483322144,11.9662551879883,3.01045894622803,2.0,0.793700516223907,1.19400525093079,2.34814858436584,7.66823387145996,1.10064244270325,784.039978027344,1.39078009128571,6.25710821151733,0.0,30.9749641418457,0.839963138103485,5.01917791366577,0.0,22.121955871582,0.512072622776031,0.48274952173233,3.44549965858459,31.1289596557617,2.21497464179993,31.7450771331787,0.5,1.25668525695801,0.530440151691437,14.0625,0.727913200855255,0.0,0.0,0.0,24.7933387756348,7.34999990463257,1.0,0.0,0.237367153167725,0.0559016987681389,0.0,45.6100006103516,-0.187085449695587,0.89516818523407,4.81663513183594,0.0,0.143806740641594,6.21063280105591,0.0,5.0,-0.082731194794178,8.25508785247803,1105.55578613281,0.117851130664349,5.0,0.014423456043005,0.0,0.0,1.0,1197.79089355469,4.0,1458.7119140625,0.0,1.0,505.0,1371.47229003906,0.0833333358168602,1.9591121673584,0.0,1010.85333251953,0.142258897423744,2.42052221298218,1.0,0.0,11.1448211669922,0.0,2.31119966506958,246.0,0.0,0.0,0.0,6.69466495513916,1.0,0.0277777779847383,1.14199006557465,1.0,0.0,4.71636581420898
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0833333358168602,0.0277777779847383,0.732654929161072,3.0,2.26876330375671,14.9578189849854,2.4896399974823,2.0,4.32963848114014,0.738219618797302,1.45283901691437,9.59575366973877,1.79132831096649,916.059997558594,0.817119419574738,7.82660627365112,0.0,24.6468143463135,0.387391597032547,5.97696113586426,0.0,22.9888286590576,0.85690426826477,0.204248741269112,4.66928100585938,30.31223487854,3.28544139862061,32.2019500732422,0.5,1.86520433425903,0.286596477031708,18.0499992370605,1.25108897686005,0.0,0.0,0.0,32.9776573181152,9.84959983825684,1.0,0.0,0.850766003131866,0.0448895953595638,0.608220219612122,78.9000015258789,-0.526425659656525,1.03224515914917,6.11999988555908,3.0,0.116195566952229,5.29627513885498,0.0,4.0,0.202155575156212,11.0235061645508,920.075134277344,0.248005643486977,5.0,-0.578171849250793,0.0,0.0,0.0,1016.77294921875,4.0,1289.36865234375,0.0,0.0,891.0,1331.41723632812,0.0833333358168602,2.35373115539551,3.0,1196.66528320312,0.096225045621395,3.59164381027222,3.0,0.0,11.3802108764648,0.0,4.83167171478271,354.0,0.0,0.0,0.512992799282074,6.18588733673096,0.0,0.0277777779847383,0.571114242076874,3.0,2.3292121887207,3.64720773696899
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,0.0424264073371887,0.652071237564087,3.0,1.6722936630249,11.5854215621948,0.0,0.0,0.0,0.734403192996979,1.00931572914124,6.9135913848877,0.0,231.119995117188,0.667389750480652,6.71939659118652,0.0,21.8067417144775,0.266233772039413,4.6449236869812,0.0,20.3978710174561,0.468774735927582,0.113099835813046,3.08827424049377,28.7212791442871,2.83909130096436,27.6435871124268,0.333333343267441,1.94140303134918,0.400000005960464,13.0666666030884,0.856304705142975,0.0,0.0,0.0,26.2201118469238,5.36507940292358,0.5,0.0,0.263083457946777,0.0500000007450581,0.0,,-0.214691951870918,1.5,3.5,0.0,0.38452285528183,1.5,0.0,0.0,-0.391737699508667,0.0,512.030212402344,0.5,0.0,0.226417884230614,0.0,3.0,0.0,590.584045410156,0.0,793.209838867188,0.0,3.0,354.0,745.153259277344,0.0680413842201233,2.99156379699707,0.0,545.465576171875,0.117851130664349,2.87944531440735,0.0,0.0,7.25409173965454,0.0,4.55764055252075,147.0,0.0,0.0,3.1143274307251,3.59281182289124,0.0,0.0316227748990059,0.654698491096497,6.0,0.0,2.65711736679077
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.0,0.215128555893898,1.36096084117889,2.0,3.66204619407654,9.3804693222046,0.0,2.0,3.30192732810974,1.33763945102692,2.94604754447937,6.93265295028687,0.0,659.039978027344,1.62337851524353,6.08063745498657,0.0,21.2077178955078,1.03595471382141,5.34399080276489,0.0,20.3366813659668,0.688822329044342,0.670545279979706,4.59271669387817,27.4727191925049,3.23723077774048,20.3868732452393,0.428571432828903,2.26744174957275,0.34552201628685,9.2421875,1.57757937908173,0.0,0.0,0.0,19.2240390777588,3.86776852607727,0.75,1.14471423625946,0.195644080638885,0.0502961166203022,0.0,,-0.12717941403389,0.666666686534882,1.75999999046326,0.0,-0.0122238481417298,4.68483638763428,0.0,6.0,0.0627132728695869,8.68047523498535,1046.23681640625,0.16666667163372,2.0,-0.0218615140765905,1.0,0.0,0.0,1226.00463867188,4.0,1694.97827148438,0.240562617778778,0.0,293.0,1269.35095214844,0.358304977416992,1.79911375045776,0.0,1042.81079101562,0.537174642086029,2.91918921470642,0.0,0.0,8.60305976867676,0.0,3.5646960735321,177.0,3.0,0.212861090898514,0.0,6.02056169509888,1.0,0.192339852452278,0.851616382598877,0.0,0.0,4.66793203353882
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,1.13008189201355,0.0,0.80246776342392,0.0,1.8198299407959,11.13782787323,0.0,0.0,1.31037068367004,0.786946952342987,0.94701474905014,6.52327442169189,3.5361020565033,494.070007324219,0.480935782194138,5.36223173141479,0.0,23.5311241149902,0.123080663383007,4.04669427871704,0.0,18.8864231109619,0.722450256347656,0.0519884414970875,2.08585000038147,23.3808555603027,1.21754932403564,27.8798160552979,0.5,0.722775995731354,0.447005808353424,14.0,0.380336970090866,1.0,0.0,0.0,22.164493560791,7.3125,1.0,0.333333343267441,0.500825941562653,0.0706435441970825,0.0,99.7900009155273,-0.35731640458107,0.981125235557556,5.48096895217896,2.0,0.0755857601761818,0.0,0.0,0.0,0.117517948150635,0.0,718.696838378906,0.288675129413605,0.0,-0.0335905402898788,0.0,0.0,0.0,746.991577148438,0.0,879.05810546875,0.0,1.0,337.0,869.51220703125,0.0,2.22305798530579,1.0,706.517272949219,0.0,2.19790649414062,3.0,0.0,9.33009624481201,2.0,2.36686515808105,161.0,0.0,0.0,0.16666667163372,4.91400766372681,1.0,0.0,0.739745199680328,1.0,0.70710676908493,3.19255828857422
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.0769230797886848,0.0248451996594667,0.850423991680145,0.0,2.47907018661499,16.5351696014404,1.00394487380981,2.0,4.32350397109985,0.922981262207031,1.56766033172607,10.4559278488159,2.11601543426514,834.099975585938,0.95037716627121,8.98460865020752,0.0,38.7933349609375,0.393195003271103,6.480055809021,2.0,28.6616039276123,0.573003888130188,0.235042124986649,4.83826780319214,41.601375579834,3.43329286575317,38.6935348510742,0.461538463830948,1.96771156787872,0.479077249765396,20.0454540252686,1.48136377334595,2.0,0.0,0.0,48.4480857849121,10.7142858505249,0.857142865657806,1.67667174339294,0.74254035949707,0.0166666675359011,0.090909093618393,185.960006713867,-0.68756365776062,1.48803389072418,7.90842866897583,0.0,0.554872155189514,3.96540641784668,0.0,6.0,-0.386142015457153,6.8165454864502,1360.98071289062,0.0833333358168602,0.0,0.212169349193573,0.0,0.0,0.0,1492.92895507812,4.0,1883.67993164062,0.0,0.0,1189.0,1902.40283203125,0.0833333358168602,2.47690725326538,2.0,1855.13806152344,0.117851130664349,3.63153743743896,4.0,0.0,13.4924612045288,4.0,4.50553750991821,420.0,0.0,0.0,0.090909093618393,6.6298041343689,0.0,0.0277777779847383,0.662158608436584,0.0,0.852802872657776,4.30932474136353
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,7.01000022888184,0.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,1.33209192752838,0.6674565076828,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,17.0699996948242,-0.0784795805811882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.6959047317505,0.0,0.0,0.0,0.0,0.0,0.0,5.77306795120239,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,2.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,1.0,0.0,0.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,1.94994282722473,0.0,7.70150947570801,3.0,8.61229228973389,11.9497470855713,3.59944701194763,0.0,0.0,7.24458932876587,8.20345878601074,6.8284273147583,0.0,1015.05999755859,5.30291700363159,6.72487354278564,1.0,40.5826110839844,5.70128536224365,3.41421365737915,0.0,36.3139381408691,0.710717618465424,1.64316761493683,2.62760186195374,52.6656303405762,1.15533006191254,36.389705657959,0.5,1.03033006191254,4.52800750732422,15.0,0.353553384542465,0.0,1.0,0.947782635688782,41.1720733642578,6.55401659011841,1.0,0.0,0.323013633489609,0.0,0.5,110.959999084473,-0.255111306905746,2.48743677139282,7.875,0.0,0.203384175896645,0.75,0.0,0.0,-0.193389430642128,0.0,1156.08557128906,0.0,7.0,0.121190220117569,0.0,0.0,0.0,1234.228515625,0.0,1508.74377441406,0.0,0.0,412.0,1294.44665527344,0.0,2.18566012382507,2.0,1126.73022460938,0.0,3.0909903049469,0.0,0.0,13.4536924362183,0.0,2.10485434532166,176.0,0.0,0.0,0.0,10.2177677154541,2.0,0.0,4.59107398986816,0.0,0.0,12.2639818191528
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.0625,0.0418704636394978,0.984640419483185,7.0,3.82730865478516,19.5267333984375,3.54737591743469,4.0,4.64039134979248,1.17559278011322,2.55548405647278,12.4002847671509,1.35085594654083,1850.07995605469,1.68630254268646,10.5030183792114,0.0,31.3667907714844,1.02587997913361,7.44542837142944,0.0,29.5425109863281,0.672070503234863,0.63264262676239,5.94012260437012,38.6448822021484,4.70700168609619,42.0888671875,0.5,3.42326045036316,0.420629739761353,24.0384616851807,2.19306755065918,0.0,0.0,0.0,47.7721710205078,13.2231407165527,1.0,0.0,0.386456578969955,0.0478688888251781,0.0,94.5800018310547,-0.135092437267303,1.56771421432495,8.71005916595459,1.0,-0.0165358185768127,13.2283449172974,0.0,7.0,-0.00755815440788865,12.7224225997925,1330.12426757812,0.383276641368866,2.0,0.0452958308160305,7.0,2.0,0.0,1474.01574707031,2.0,1877.1064453125,0.0,0.0,1863.0,2014.11572265625,0.0555555559694767,3.08633852005005,1.0,1967.27160644531,0.142717450857162,4.62620306015015,1.0,0.0,15.1030654907227,0.0,7.08583450317383,602.0,0.0,0.0,2.07621812820435,8.70460224151611,0.0,0.020833333954215,0.750617384910583,5.0,1.43587291240692,5.91627931594849
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,0.650697648525238,0.275249153375626,7.35136604309082,0.0,7.38569402694702,25.6518173217773,0.812641024589539,4.0,33.2407188415527,10.6620197296143,6.01271295547485,15.610725402832,9.74951362609863,2359.1201171875,4.43105220794678,16.2487964630127,0.0,49.4029502868652,2.89141702651978,14.2458972930908,0.0,42.6053047180176,0.798093438148499,1.93312275409698,13.4533796310425,73.2652435302734,10.9685115814209,102.415489196777,0.454545468091965,7.58956289291382,2.07464027404785,27.0460186004639,5.71649074554443,6.0,0.0,0.096824586391449,127.433067321777,8.79084300994873,0.833333313465118,0.0,0.962012469768524,0.663078248500824,0.0,201.850006103516,-0.161313682794571,4.28878307342529,3.51734066009521,1.0,-0.00809720903635025,1.0,0.0,8.0,-0.364670753479004,6.67383241653442,3037.45874023438,1.99774813652039,1.0,-0.260594606399536,2.0,0.0,1.0,3883.44995117188,2.0,6366.54833984375,0.0,1.0,2696.0,7939.1787109375,0.151780605316162,10.8556604385376,0.0,7994.6630859375,0.679380238056183,21.2103939056396,8.0,1.0,19.0305862426758,0.0,36.0773658752441,616.0,0.0,0.0,6.59288120269775,10.562237739563,0.0,0.0837651267647743,4.47846221923828,3.0,0.0,9.58513164520264 \ No newline at end of file