path: root/cv/data/csv/MOU_electronic_cpsa.csv

SMILES,RNCG,THSA,WPSA-3,bpol,WNSA-3,DPSA-3,apol,RNCS,FNSA-1,RPSA,RPCG,RHSA,RPCS,FNSA-3,nHBAcc,PPSA-1,PNSA-1,FPSA-1,TPSA,FPSA-2,FPSA-3,WPSA-1,PPSA-3,PNSA-3,DPSA-1,WNSA-1
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InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.515052974224091,163.975234985352,5.65577030181885,8.47524166107178,-7.56854915618896,47.0628089904785,10.8847579956055,16.3109531402588,0.252059429883957,0.416443735361099,0.275024473667145,0.583556294441223,12.7036104202271,-0.0958565101027489,2.0,210.166061401367,70.8269348144531,0.747940599918365,117.017776489258,0.570690453052521,0.0716309547424316,59.0551948547363,20.1277980804443,-26.9350090026855,139.339126586914,19.9018745422363
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%2918,0.0877137333154678,485.162445068359,0.0,5.03999996185303,-35.3205451965332,72.8014831542969,43.7599983215332,3.46251368522644,1.0,0.0,0.126115366816521,1.0,0.0,-0.150055900216103,0.0,0.0,485.162445068359,0.0,0.0,0.0,0.0,0.0,0.0,-72.8014831542969,-485.162445068359,235.382583618164
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.604933142662048,305.367156982422,3.99508213996887,10.6616563796997,-3.81035947799683,23.7203063964844,20.216344833374,14.3335371017456,0.33664134144783,0.0720060244202614,0.138233885169029,0.927993953227997,0.908579349517822,-0.0351893790066242,0.0,218.285842895508,110.775733947754,0.663358628749847,23.6944160461426,0.378108888864517,0.036895327270031,71.8294830322266,12.1408348083496,-11.5794725418091,107.510108947754,36.4520378112793
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.349160969257355,159.930892944336,3.99207925796509,9.56844902038574,-6.70569467544556,39.8626289367676,12.6515512466431,11.6639699935913,0.345220148563385,0.404056757688522,0.295053899288177,0.595943212509155,2.55173802375793,-0.0931084007024765,3.0,175.720626831055,92.6453475952148,0.654779851436615,108.435089111328,0.611098170280457,0.0554299168288708,47.1574401855469,14.8755044937134,-24.9871273040771,83.0752868652344,24.8628597259521
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.099928416311741,776.453308105469,34.2337646484375,63.8826942443848,-34.4057960510254,76.0398864746094,95.503303527832,0.916363000869751,0.185403689742088,0.139833942055702,0.0778286159038544,0.860166072845459,0.364693135023117,-0.0422245934605598,7.0,735.318481445312,167.359909057617,0.81459629535675,126.225074768066,3.07445192337036,0.0420134700834751,663.756103515625,37.9246520996094,-38.1152305603027,567.958557128906,151.072174072266
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%2C1H3,0.230252236127853,582.755981445312,17.1095123291016,19.0188980102539,-25.7507457733154,64.0003051757812,44.261100769043,3.56718325614929,0.469541132450104,0.129810199141502,0.188046604394913,0.870189785957336,2.22950720787048,-0.0574175044894218,3.0,355.242126464844,314.446228027344,0.530458867549896,86.9323883056641,0.854560792446136,0.0381497852504253,237.901519775391,25.5484676361084,-38.451831817627,40.7959022521973,210.580978393555
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.381714940071106,409.96142578125,10.2012414932251,12.4452772140503,-12.4718265533447,47.5957870483398,33.1967239379883,12.8166828155518,0.428356558084488,0.139400258660316,0.230868622660637,0.860599756240845,7.57921409606934,-0.0549599714577198,0.0,272.312133789062,204.054977416992,0.571643471717834,66.4057006835938,0.539281904697418,0.0449541173875332,129.720550537109,21.4146633148193,-26.1811237335205,68.2571640014648,97.205078125
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.310149908065796,336.524322509766,5.73939609527588,10.2284488677979,-7.51013374328613,36.3435897827148,21.8915500640869,4.37550640106201,0.436121225357056,0.0769104734063148,0.146474212408066,0.923089504241943,3.20142602920532,-0.056507021188736,2.0,205.569366455078,158.993667602539,0.563878774642944,28.0387153625488,0.497685223817825,0.0431838072836399,74.9429931640625,15.7432203292847,-20.6003704071045,46.5756912231445,57.9632148742676
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,0.124397866427898,687.635559082031,12.4374027252197,11.9388628005981,-28.6592998504639,59.7652359008789,41.5411376953125,8.90415668487549,0.603282511234283,0.0,0.265073329210281,1.0,0.0,-0.0606106445193291,0.0,272.797058105469,414.838500976562,0.396717488765717,0.0,0.415878683328629,0.02630346827209,187.5849609375,18.0872001647949,-41.678035736084,-142.041442871094,285.257720947266
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.362385421991348,332.033264160156,4.30238103866577,3.19320702552795,-18.1716289520264,57.8543968200684,22.9287929534912,10.1861610412598,0.827609181404114,0.145253390073776,0.221260190010071,0.854746580123901,6.26525259017944,-0.120421901345253,0.0,66.9666137695312,321.491516113281,0.172390818595886,56.424861907959,0.16943271458149,0.0285115260630846,26.0137252807617,11.0755338668823,-46.778865814209,-254.524887084961,124.885986328125
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.363095372915268,304.82080078125,6.58318567276001,6.75244903564453,-7.3081488609314,40.4276580810547,19.607551574707,7.10084342956543,0.410877674818039,0.112886384129524,0.149083182215691,0.887113630771637,3.35409188270569,-0.0618980005383492,2.0,202.428131103516,141.181533813477,0.589122354984283,38.7888526916504,0.490638971328735,0.0557577647268772,69.5562591552734,19.1589069366455,-21.2687511444092,61.2465934753418,48.5113410949707
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.384534329175949,388.472229003906,6.92468357086182,2.35320711135864,-11.0546245574951,46.2820930480957,10.7267932891846,32.2919883728027,0.622637808322906,0.0,0.531400680541992,1.0,29.2791347503662,-0.0732527673244476,0.0,146.5947265625,241.877502441406,0.377362191677094,0.0,0.132765144109726,0.0458859764039516,56.9479827880859,17.8254280090332,-28.4566669464111,-95.2827682495117,93.9626922607422
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,0.197721540927887,447.536529541016,14.5368595123291,25.8241405487061,-11.8720197677612,49.3288955688477,44.937858581543,6.70638418197632,0.222547292709351,0.164050757884979,0.12494046241045,0.835949242115021,3.37200546264648,-0.0414216555655003,5.0,416.219635009766,119.143646240234,0.777452707290649,87.8267517089844,1.36383414268494,0.0507193207740784,222.828704833984,27.1532611846924,-22.1756343841553,297.075988769531,63.7851333618164
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.3819200694561,296.661590576172,1.38984894752502,8.46603488922119,-9.00302314758301,35.0327568054199,16.8939647674561,22.9728851318359,0.688438355922699,0.0,0.173232227563858,1.0,0.0,-0.102297678589821,0.0,92.4283752441406,204.233200073242,0.311561644077301,0.0,0.140021786093712,0.0157922860234976,27.4199466705322,4.68496465682983,-30.3477916717529,-111.804832458496,60.5881423950195
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,,,13.8336563110352,,,30.9043445587158,,,,,,,,2.0,,,,,,,,,,,
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%29,0.259790599346161,406.621795654297,11.1039943695068,17.8808975219727,-10.5730066299438,44.0200653076172,30.7391014099121,6.10379648208618,0.243322640657425,0.174262285232544,0.163485750555992,0.825737714767456,3.50452375411987,-0.0436015017330647,3.0,372.614105224609,119.82048034668,0.756677329540253,85.8127746582031,1.0141464471817,0.0457912161946297,183.488067626953,22.5491771697998,-21.4708862304688,252.793609619141,59.0037498474121
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.328821033239365,310.654296875,3.81942963600159,7.68003511428833,-8.68314933776855,36.3297424316406,14.7599649429321,11.0113668441772,0.493769586086273,0.0973070487380028,0.231578692793846,0.902692973613739,0.655455410480499,-0.0733166635036469,3.0,174.214996337891,169.926712036133,0.506230413913727,33.4874153137207,0.424489259719849,0.0322495698928833,59.9546432495117,11.0984210968018,-25.2313213348389,4.28828191757202,58.4788665771484
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.326152205467224,365.804870605469,4.82661867141724,25.3984832763672,-1.72403287887573,17.2118339538574,28.3915157318115,2.18055653572083,0.168455079197884,0.0388478972017765,0.157511442899704,0.961152076721191,0.0,-0.0119022987782955,3.0,316.477661132812,64.1123123168945,0.831544935703278,14.785120010376,0.640083730220795,0.0333217866718769,120.448226928711,12.6819381713867,-4.52989530563354,252.365341186523,24.4005031585693
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,,,,10.3912420272827,,,22.168758392334,,,,,,,,4.0,,,,,,,,,,,
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.294637829065323,397.356262207031,10.6813373565674,11.7984838485718,-7.31615209579468,41.1343574523926,31.3215160369873,6.02239322662354,0.315861225128174,0.0918181017041206,0.120897382497787,0.90818190574646,3.61592102050781,-0.0382180288434029,2.0,299.330810546875,138.19856262207,0.684138774871826,40.1731147766113,0.702261567115784,0.0557970441877842,130.966033935547,24.4128456115723,-16.7215118408203,161.132247924805,60.4659309387207
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.336679548025131,284.653717041016,1.48546695709229,6.72603511810303,-9.0596866607666,37.0455513000488,15.1539649963379,21.8762626647949,0.659249424934387,0.0,0.192337721586227,1.0,0.0,-0.111809693276882,0.0,96.9959182739258,187.657806396484,0.340750575065613,0.0,0.173341244459152,0.0183328203856945,27.6102504730225,5.21850538253784,-31.8270454406738,-90.661880493164,53.4174919128418
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.382776528596878,158.2119140625,4.29196548461914,3.98441410064697,-11.5431566238403,55.6220359802246,10.8175859451294,13.026743888855,0.75333571434021,0.444268971681595,0.354477733373642,0.555730998516083,8.27170276641846,-0.14242148399353,2.0,70.2232360839844,214.468292236328,0.246664300560951,126.479614257812,0.211803808808327,0.0529550202190876,19.9919605255127,15.0758457183838,-40.5461883544922,-144.245056152344,61.0573043823242
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.254671931266785,330.851898193359,3.45803642272949,6.72203493118286,-5.14252042770386,25.9951858520508,16.5979652404785,11.5391521453857,0.50890189409256,0.0,0.254047274589539,1.0,1.67778337001801,-0.0469795353710651,0.0,162.480743408203,168.371170043945,0.49109810590744,0.0,0.24435156583786,0.0315909199416637,53.7570686340332,10.4519157409668,-15.5432691574097,-5.8904128074646,55.7059211730957
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.354042232036591,419.275756835938,4.23519515991211,7.29562091827393,-18.3274974822998,52.0390739440918,26.0223789215088,5.06152582168579,0.717985212802887,0.0329734981060028,0.135009005665779,0.967026472091675,0.560452342033386,-0.0974945724010468,0.0,122.273765563965,311.298370361328,0.282014816999435,14.2963895797729,0.274429202079773,0.0225294567644596,53.0144958496094,9.76814460754395,-42.2709312438965,-189.024612426758,134.970306396484
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.258293598890305,596.895202636719,12.0286951065063,28.0105533599854,-4.78640556335449,27.7290077209473,46.7894477844238,1.31607580184937,0.278309345245361,0.0156876724213362,0.0585708767175674,0.98431235551834,0.78260749578476,-0.0130160497501493,2.0,437.639190673828,168.769104003906,0.721690654754639,9.51313495635986,0.784295260906219,0.0327105782926083,265.388061523438,19.8359661102295,-7.89304065704346,268.870086669922,102.342987060547
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,0.206293284893036,413.999938964844,11.379412651062,30.1849327087402,-21.4676761627197,56.740909576416,42.7570686340332,5.62237358093262,0.368586510419846,0.284845799207687,0.182953238487244,0.715154230594635,1.61677074432373,-0.0640595480799675,5.0,365.522766113281,213.373260498047,0.631413519382477,164.896102905273,1.00296354293823,0.0339561700820923,211.599685668945,19.6570911407471,-37.0838203430176,152.149505615234,123.520935058594
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,8.47524166107178,,,14.4047584533691,,,,,,,,1.0,,,,,,,,,,,
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.465259522199631,240.078903198242,4.17322635650635,7.42565584182739,-2.55341267585754,24.5860481262207,11.0543441772461,8.04367542266846,0.152850717306137,0.122505061328411,0.241393774747849,0.877494931221008,6.10376262664795,-0.0341116115450859,2.0,231.776458740234,41.8193092346191,0.84714925289154,33.5168647766113,0.493411093950272,0.0557510629296303,63.4130592346191,15.2532548904419,-9.33279323577881,189.957153320312,11.4415864944458
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InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.265187621116638,264.202270507812,5.11162996292114,24.0248622894287,-6.42391157150269,33.8555564880371,18.1191368103027,2.21280694007874,0.217481300234795,0.22459514439106,0.419031977653503,0.775404870510101,1.01568579673767,-0.0553329028189182,4.0,266.626159667969,74.1020050048828,0.782518684864044,76.5258941650391,0.846114933490753,0.0440294593572617,90.8470458984375,15.0020771026611,-18.853479385376,192.524154663086,25.2486419677734
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.344647526741028,311.642028808594,5.79975032806396,15.8520698547363,-9.6786756515503,40.8825874328613,24.8899307250977,12.6713848114014,0.363670200109482,0.176871553063393,0.219496220350266,0.823128461837769,4.73431301116943,-0.0675210356712341,2.0,240.918792724609,137.688018798828,0.636329770088196,66.9647750854492,0.636219561100006,0.0404606126248837,91.213493347168,15.3186635971069,-25.5639247894287,103.230781555176,52.1296195983887
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,0.226218432188034,531.6572265625,13.7935476303101,21.8785190582275,-22.2320442199707,57.7075233459473,45.841480255127,1.69436287879944,0.445780485868454,0.14836585521698,0.182699471712112,0.85163414478302,0.344739109277725,-0.0570455826818943,3.0,345.987548828125,278.291381835938,0.554219484329224,92.6216812133789,0.881733357906342,0.0353931002318859,215.992736816406,22.0951671600342,-35.6123580932617,67.6961822509766,173.7314453125
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.74269026517868,311.869598388672,1.73616373538971,6.75603485107422,-4.52924728393555,20.0898418426514,9.9039649963379,63.1781158447266,0.42180347442627,0.0,0.234540984034538,1.0,5.93048620223999,-0.0465671792626381,0.0,180.321914672852,131.54768371582,0.57819652557373,0.0,0.11175524443388,0.0178502630442381,56.2369270324707,5.56695413589478,-14.5228881835938,48.7742385864258,41.0257225036621
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,0.198499113321304,446.508056640625,19.3088474273682,19.3636913299561,-25.7854061126709,73.1034088134766,39.0143089294434,3.38051176071167,0.334511667490005,0.276154786348343,0.140928372740746,0.723845183849335,3.09797286987305,-0.0677652135491371,6.0,410.510284423828,206.345428466797,0.665488302707672,170.34765625,1.15568387508392,0.0507445260882378,253.225601196289,31.3020496368408,-41.8013572692871,204.164840698242,127.285362243652
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.357280254364014,311.046264648438,4.37325763702393,13.4176559448242,-10.9256019592285,44.5292015075684,18.3383445739746,5.65726470947266,0.507238566875458,0.0946617722511292,0.147497594356537,0.905338227748871,0.556632041931152,-0.0925586670637131,2.0,169.297607421875,174.271530151367,0.49276140332222,32.5228652954102,0.491990804672241,0.0370490252971649,58.1654357910156,12.7289009094238,-31.8003005981445,-4.97391033172607,59.8743171691895
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.286995559930801,432.416839599609,11.8166217803955,14.078483581543,-12.1833782196045,49.0832176208496,34.2215156555176,5.61260414123535,0.399311453104019,0.115649610757828,0.117761731147766,0.884350419044495,3.5690290927887,-0.0509578734636307,2.0,293.715972900391,195.249526977539,0.600688517093658,56.5486679077148,0.633019030094147,0.0494238883256912,143.616973876953,24.166576385498,-24.9166412353516,98.4664459228516,95.4702835083008
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InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.455862015485764,302.099365234375,2.84092211723328,11.3928632736206,-3.96692895889282,21.3764247894287,15.7451372146606,7.46489906311035,0.309274196624756,0.0514180473983288,0.215010657906532,0.94858193397522,6.09828090667725,-0.039111502468586,0.0,219.978698730469,98.4960098266602,0.690725803375244,16.3753471374512,0.328118592500687,0.0280097611248493,70.0576553344727,8.92040061950684,-12.4560251235962,121.482696533203,31.3684864044189
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InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,0.182485312223434,577.556884765625,21.7063732147217,41.9954528808594,-16.9702072143555,54.7110633850098,68.2885513305664,2.5776994228363,0.200123175978661,0.183000430464745,0.11506749689579,0.816999554634094,4.71941041946411,-0.0339579358696938,4.0,565.452392578125,141.471954345703,0.799876809120178,129.367462158203,1.52544486522675,0.0434351600706577,399.732055664062,30.7053718566895,-24.0056896209717,423.980438232422,100.009963989258
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InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.429665774106979,172.687759399414,6.6665620803833,6.559241771698,-10.294771194458,53.3365745544434,16.164758682251,15.0752372741699,0.434282094240189,0.456966459751129,0.259644895792007,0.543033540248871,9.92541980743408,-0.101799800992012,0.0,179.901504516602,138.10417175293,0.565717875957489,145.317932128906,0.474515169858932,0.065922275185585,57.2097015380859,20.9636573791504,-32.3729133605957,41.7973289489746,43.917911529541
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.372716456651688,278.14501953125,6.41558837890625,7.42565584182739,-6.28264951705933,38.3823394775391,18.0943431854248,5.24720001220703,0.341396361589432,0.15926468372345,0.153498813509941,0.84073531627655,4.59099769592285,-0.0574009157717228,2.0,217.889419555664,112.946014404297,0.658603608608246,52.6903991699219,0.531887948513031,0.0586154982447624,72.0855407714844,19.3920841217041,-18.9902572631836,104.943397521973,37.3665428161621
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.319197446107864,354.466491699219,6.68970584869385,17.4476909637451,-8.37022399902344,35.5652275085449,28.9723091125488,9.89942455291748,0.24827153980732,0.16289909183979,0.200870364904404,0.837100923061371,2.31514883041382,-0.0466812364757061,2.0,318.31591796875,105.129432678223,0.751728475093842,68.9788589477539,0.820002019405365,0.0373088866472244,134.789398193359,15.7982740402222,-19.7669525146484,213.186492919922,44.5165672302246
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.266992032527924,399.321807861328,3.87512469291687,21.295726776123,-2.81157636642456,16.7451438903809,29.0842742919922,1.12448966503143,0.155340641736984,0.0,0.0736788734793663,1.0,1.43270635604858,-0.0176320914179087,1.0,337.290924072266,62.0309104919434,0.844659328460693,0.0,0.515416145324707,0.0243018642067909,134.687622070312,9.70426464080811,-7.0408787727356,275.260009765625,24.7702960968018
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.5,238.665679931641,1.15476655960083,5.21282815933228,-5.99332571029663,29.950231552124,10.5471715927124,36.5765151977539,0.613016784191132,0.0,0.198054999113083,1.0,0.336342394351959,-0.105217486619949,0.0,92.359619140625,146.306060791016,0.386983245611191,0.0,0.13284270465374,0.0202728249132633,22.0430717468262,4.83842754364014,-25.1118030548096,-53.9464454650879,34.9182357788086
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.244077041745186,399.018188476562,8.38677310943604,19.9045181274414,-6.68942880630493,34.3525276184082,37.5154800415039,6.75734233856201,0.248592361807823,0.0907999649643898,0.156769096851349,0.909200012683868,3.36401176452637,-0.0347314178943634,3.0,329.768280029297,109.099067687988,0.751407623291016,39.8491401672363,0.901211023330688,0.0435440056025982,144.724517822266,19.1100425720215,-15.2424850463867,220.669204711914,47.8800201416016
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.377007991075516,295.797607421875,6.12455940246582,9.61207008361816,-4.48351097106934,31.7917747497559,21.1879291534424,7.77266120910645,0.259410351514816,0.11351166665554,0.154730126261711,0.886488318443298,3.27918362617493,-0.0402693822979927,2.0,247.115097045898,86.5583419799805,0.740589678287506,37.8758277893066,0.594027161598206,0.0550087243318558,82.4557418823242,18.3549499511719,-13.4368238449097,160.556747436523,28.8822174072266
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.222961068153381,431.3984375,8.68237590789795,30.232105255127,-15.6802749633789,50.3231468200684,34.115894317627,3.07959389686584,0.343510001897812,0.108909450471401,0.242115512490273,0.89109057188034,2.32965803146362,-0.0669021755456924,4.0,317.822631835938,166.301483154297,0.656489968299866,52.7256927490234,0.891722083091736,0.0370446182787418,153.865600585938,17.9341926574707,-32.3889541625977,151.52116394043,80.5105590820312
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.267105460166931,390.711090087891,10.1730365753174,22.1185188293457,-13.7952327728271,48.2964057922363,35.9614791870117,6.1007022857666,0.298833847045898,0.21271163225174,0.143079861998558,0.78728836774826,3.18104553222656,-0.0560125410556793,3.0,347.970825195312,148.303588867188,0.701166152954102,105.563339233398,1.02971172332764,0.0413054004311562,172.689010620117,20.4988136291504,-27.7975902557373,199.667221069336,73.5992813110352
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.456997215747833,352.719177246094,4.15131044387817,8.07244873046875,-5.44253301620483,27.1996650695801,13.8875513076782,32.5118865966797,0.319478183984756,0.0,0.188508883118629,1.0,11.8033447265625,-0.0437464639544487,0.0,240.033096313477,112.686080932617,0.680521786212921,0.0,0.251203119754791,0.0333677604794502,84.6642761230469,11.7694492340088,-15.4302158355713,127.347007751465,39.7465400695801
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.5,295.61181640625,2.20437622070312,0.839999973773956,-3.55138778686523,19.470682144165,7.88000011444092,42.8932113647461,0.617014169692993,0.0,0.5,1.0,12.956844329834,-0.0406400747597218,0.0,113.215148925781,182.396682739258,0.382985860109329,0.0,0.0504512675106525,0.0252256337553263,33.4677352905273,7.45699548721313,-12.0136861801147,-69.1815338134766,53.9186172485352
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.5,285.96533203125,1.48160898685455,6.95282793045044,-7.1397705078125,30.1483364105225,12.2871723175049,44.6537132263184,0.615630447864532,0.0,0.168603703379631,1.0,0.535538256168365,-0.0873086899518967,0.0,109.916374206543,176.048965454102,0.38436958193779,0.0,0.109022557735443,0.0181178562343121,31.4322738647461,5.18107891082764,-24.9672584533691,-66.1325836181641,50.3438987731934
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.366758733987808,409.002838134766,9.90675067901611,11.3652772903442,-7.64067125320435,39.3418273925781,29.554723739624,13.5780344009399,0.332322835922241,0.0830037444829941,0.150490432977676,0.916996240615845,4.54096937179565,-0.0384073182940483,1.0,297.800415039062,148.224136352539,0.667677164077759,37.0217056274414,0.550591170787811,0.0497982054948807,132.826293945312,22.2112216949463,-17.1306076049805,149.576263427734,66.1116027832031
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.208656489849091,363.428375244141,4.1442813873291,13.118483543396,-2.70871043205261,18.8565120697021,22.0815162658691,4.51463222503662,0.26176318526268,0.0,0.116024285554886,1.0,2.36649250984192,-0.020508075132966,0.0,268.296203613281,95.1321716308594,0.738236784934998,0.0,0.362147718667984,0.0313770100474358,97.5064544677734,11.4032955169678,-7.45321655273438,173.164031982422,34.57373046875
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.565301597118378,272.357940673828,2.07540893554688,8.17724227905273,-2.1394579410553,15.4754686355591,10.5227575302124,4.87830543518066,0.212371408939362,0.0,0.138189539313316,1.0,4.20953845977783,-0.0288418829441071,1.0,214.516906738281,57.8410415649414,0.787628591060638,0.0,0.235514432191849,0.0279784444719553,58.4253883361816,7.62015199661255,-7.85531616210938,156.675872802734,15.7534675598145
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.259790331125259,505.115905761719,6.91223478317261,24.6425189971924,-14.0854034423828,39.4093627929688,38.0974807739258,6.45892000198364,0.358830809593201,0.0519744642078876,0.25451523065567,0.948025524616241,0.720374405384064,-0.0496166311204433,2.0,341.620300292969,191.188049316406,0.641169190406799,27.6924266815186,0.659946382045746,0.0243487376719713,182.018127441406,12.9732103347778,-26.4361534118652,150.432250976562,101.866584777832
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.189779549837112,544.725402832031,12.8782014846802,34.4417953491211,-16.8947734832764,47.7147254943848,59.7962036132812,0.643160045146942,0.225242853164673,0.127012863755226,0.166522175073624,0.872987151145935,0.345635235309601,-0.0433923080563545,3.0,483.432006835938,140.546752929688,0.774757146835327,79.2533340454102,1.20710372924805,0.0330761969089508,301.651306152344,20.6388454437256,-27.0758800506592,342.88525390625,87.6981887817383
InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.233011990785599,385.300445556641,8.71142196655273,15.0844488143921,-16.6290912628174,53.8421249389648,29.2555503845215,4.99684524536133,0.547285318374634,0.181334882974625,0.157428368926048,0.818665146827698,1.21792387962341,-0.075072705745697,4.0,213.067794799805,257.576965332031,0.452714681625366,85.3443069458008,0.676399528980255,0.0393280684947968,100.279235839844,18.5095481872559,-35.332576751709,-44.5091781616211,121.227249145508
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.275504916906357,431.894348144531,11.5951452255249,13.9848976135254,-8.37779331207275,42.1989212036133,34.4151000976562,5.44468784332275,0.340048432350159,0.0874915048480034,0.113046564161777,0.912508487701416,3.45363473892212,-0.0373980030417442,2.0,312.358032226562,160.946441650391,0.659951567649841,41.4101181030273,0.724479794502258,0.0517600849270821,147.840438842773,24.4982795715332,-17.7006416320801,151.411575317383,76.1766662597656
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.436047166585922,252.711486816406,5.26784420013428,10.6616563796997,-7.35023355484009,38.0784072875977,19.2583446502686,16.1311473846436,0.365680456161499,0.237375855445862,0.263501137495041,0.762624144554138,5.71843004226685,-0.0669379383325577,0.0,210.195068359375,121.175872802734,0.634319543838501,78.6594619750977,0.524270713329315,0.0479737967252731,69.6525344848633,15.8971214294434,-22.1812858581543,89.0191879272461,40.1541633605957
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.449470728635788,328.556701660156,2.74253368377686,7.39924192428589,-7.83332538604736,32.1888427734375,13.64075756073,31.5396366119385,0.442828267812729,0.0,0.199925646185875,1.0,2.70986580848694,-0.0725647211074829,0.0,183.0625,145.494186401367,0.557171702384949,0.0,0.212401285767555,0.0254057105630636,60.146411895752,8.34721660614014,-23.841625213623,37.5683097839355,47.8030891418457
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.135113060474396,401.970336914062,16.4150295257568,25.2497253417969,-41.7281150817871,91.2616882324219,55.2942733764648,2.71274590492249,0.476738303899765,0.369065910577774,0.11162219196558,0.630934119224548,0.547617316246033,-0.102803699672222,6.0,333.371856689453,303.731658935547,0.523261666297913,235.133193969727,1.38957190513611,0.0404409728944302,212.392395019531,25.7650871276855,-65.4966049194336,29.6402072906494,193.508514404297
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.248343825340271,571.617004394531,19.9430313110352,21.756519317627,-14.8445615768433,55.0539054870605,42.1994819641113,7.05840492248535,0.229454159736633,0.095374345779419,0.0884008780121803,0.904625654220581,2.71438455581665,-0.0371787585318089,1.0,486.894348144531,144.988037109375,0.770545840263367,60.2653694152832,1.08171665668488,0.0499480701982975,307.659942626953,31.5613040924072,-23.492603302002,341.906311035156,91.6153869628906
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,0.151251628994942,628.099487304688,8.84175205230713,10.4256563186646,-23.9838771820068,52.261833190918,38.6943435668945,11.160816192627,0.662258863449097,0.0,0.206479996442795,1.0,0.428572148084641,-0.0607942566275597,0.0,212.135025024414,415.964447021484,0.337741136550903,0.0,0.291193127632141,0.0224120449274778,133.241897583008,14.0769929885864,-38.1848411560059,-203.829406738281,261.267059326172
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InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.329637408256531,322.357421875,7.14116525650024,9.61207008361816,-5.42590665817261,34.9688415527344,26.4679298400879,5.99022006988525,0.311810523271561,0.103015743196011,0.135505944490433,0.896984279155731,3.96591639518738,-0.0420113503932953,2.0,247.320938110352,112.05818939209,0.688189506530762,37.0217056274414,0.630356431007385,0.0552921406924725,88.8819808959961,19.8708419799805,-15.0980014801025,135.262741088867,40.2713737487793
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InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.359306991100311,301.181945800781,2.33794331550598,7.39924192428589,-7.87840223312378,33.9208450317383,15.4007577896118,26.7178535461426,0.543262422084808,0.0,0.142974570393562,1.0,0.481110244989395,-0.0868520960211754,0.0,137.561111450195,163.620819091797,0.456737607717514,0.0,0.214776143431664,0.0257736630737782,41.4309234619141,7.7625617980957,-26.1582832336426,-26.0597076416016,49.2796363830566
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InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.406947672367096,289.307342529297,3.29526877403259,14.9512424468994,-7.25311088562012,33.6238555908203,12.8267583847046,9.76987075805664,0.341600596904755,0.0778083279728889,0.393882721662521,0.922191679477692,0.158389642834663,-0.0736966580152512,3.0,206.551177978516,107.165969848633,0.658399403095245,24.4098072052002,0.442137807607651,0.0334822274744511,64.7986450195312,10.5039491653442,-23.1199054718018,99.3852081298828,33.619800567627
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.223976761102676,547.350708007812,10.7404050827026,23.7945194244385,-14.3562097549438,42.7718963623047,45.841480255127,0.988683640956879,0.371127128601074,0.0671559721231461,0.199655324220657,0.932844042778015,0.0376733429729939,-0.0416990853846073,2.0,368.994171142578,217.760620117188,0.628872871398926,39.4040870666504,0.924551486968994,0.0311966110020876,216.509094238281,18.304759979248,-24.4671363830566,151.233551025391,127.772079467773
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InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.262751519680023,282.937805175781,11.1020450592041,9.83886337280273,-10.8135986328125,55.1929359436035,22.4231376647949,8.50801753997803,0.412243485450745,0.287441968917847,0.173533409833908,0.712558031082153,2.87604546546936,-0.0685849487781525,4.0,233.382446289062,163.690887451172,0.587756514549255,114.135543823242,0.749804079532623,0.0704144090414047,92.6699447631836,27.9596843719482,-27.2332534790039,69.6915435791016,64.9972915649414
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InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.212026298046112,287.781829833984,10.1294641494751,15.6984844207764,-24.5801696777344,77.6084213256836,27.8695163726807,6.39452600479126,0.503844201564789,0.356539040803909,0.114851489663124,0.643460929393768,1.50158333778381,-0.122886039316654,4.0,221.901000976562,225.339553833008,0.496155798435211,159.458724975586,0.908788442611694,0.0506412163376808,99.2431259155273,22.6488056182861,-54.9596176147461,-3.43855500221252,100.780982971191
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InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.153866082429886,471.406982421875,14.6299896240234,32.8717613220215,-22.2796764373779,61.207836151123,52.9282379150391,4.77630519866943,0.281341165304184,0.218258932232857,0.11800279468298,0.781741082668304,0.0,-0.0612692721188068,7.0,433.367004394531,169.654891967773,0.718658804893494,131.61491394043,1.83033883571625,0.0402325801551342,261.329772949219,24.2611255645752,-36.9467124938965,263.712097167969,102.305610656738
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.160442620515823,98.8453063964844,7.65745162963867,14.6928634643555,-22.8857269287109,82.3920440673828,22.4731369018555,5.13580751419067,0.562367260456085,0.733358860015869,0.132578030228615,0.266641110181808,1.92209351062775,-0.166535511612892,7.0,162.232833862305,208.472579956055,0.437632739543915,271.860107421875,0.901557981967926,0.0557219609618187,60.1405868530273,20.6564331054688,-61.7356147766113,-46.2397613525391,77.2819137573242
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InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.139904662966728,330.109893798828,3.48615288734436,10.9320697784424,-1.80032575130463,16.0142993927002,20.7479305267334,4.71219968795776,0.276179671287537,0.0,0.140554934740067,1.0,2.75489544868469,-0.0165209136903286,0.0,238.940246582031,91.1696395874023,0.723820328712463,0.0,0.319431096315384,0.0319911129772663,78.8765335083008,10.560583114624,-5.45371675491333,147.770599365234,30.0959987640381
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.525565028190613,329.307891845703,5.58557796478271,19.6777267456055,-2.7751317024231,22.407154083252,26.8842735290527,8.4266996383667,0.0894957333803177,0.11743700504303,0.278763711452484,0.88256299495697,7.74553155899048,-0.0199329126626253,1.0,339.733520507812,33.3932571411133,0.910504281520844,43.8188934326172,0.685046494007111,0.0401194766163826,126.763679504395,14.969651222229,-7.43750333786011,306.340270996094,12.4599180221558
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.361522018909454,186.786529541016,3.00957536697388,3.31120705604553,-11.5458612442017,48.9357986450195,12.3307933807373,8.8646297454834,0.852986633777618,0.372018247842789,0.390266239643097,0.627981722354889,0.0,-0.130505636334419,2.0,43.7275657653809,253.711868286133,0.14701335132122,110.652900695801,0.13294181227684,0.034017950296402,13.0063028335571,10.1182794570923,-38.8175201416016,-209.984298706055,75.4639129638672
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.643164932727814,220.727813720703,2.71557378768921,6.78603506088257,-2.40283989906311,20.5897979736328,13.2339649200439,17.9198608398438,0.306017309427261,0.112080216407776,0.203332528471947,0.887919783592224,5.70363140106201,-0.0388828590512276,1.0,172.517028808594,76.0727844238281,0.693982720375061,27.8619995117188,0.28487166762352,0.0439435318112373,42.8859748840332,10.9239139556885,-9.66588306427002,96.4442443847656,18.9109191894531
InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.339121103286743,361.420623779297,8.70551872253418,11.4750699996948,-8.74020767211914,40.5813102722168,29.4449291229248,6.98157072067261,0.396521687507629,0.159282729029655,0.139150008559227,0.840717256069183,4.25418710708618,-0.04729288443923,1.0,259.432647705078,170.462921142578,0.603478312492371,68.4749374389648,0.53820788860321,0.047105185687542,111.528953552246,20.2503108978271,-20.3310012817383,88.9697418212891,73.28125
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