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

SMILES,Weta2.unity,khs.sssN,RNCG,SCH-7,WD.unity,RNCS,MDEC-23,LogP,MDEN-23,BCUTp-1l,XLogP,RPCG,MLogP,THSA,BCUTw-1h,geomShape,ALogp2,BCUTc-1h,FractionRotatableBonds,ATSc3,Wnu2.unity,Wlambda1.unity,ATSc4,Wnu1.unity,VCH-7,ATSc5,WK.unity,Weta3.unity,BCUTp-1h,Weta1.unity
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.385848432779312,0.0,0.377663969993591,0.0,1.4552800655365,24.2228965759277,1.0,1.9249,0.0,5.42349481582642,1.68900001049042,0.187073335051537,1.78999996185303,355.120635986328,34.9693794250488,0.605433464050293,3.18158578872681,0.114273779094219,0.25,-0.00440725963562727,0.248330801725388,2.46658837568248e-05,-0.000162440846906975,5.99460736339097e-06,0.0,0.0,0.313747406005859,0.572235703468323,7.92974948883057,0.497195899486542
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.308224409818649,0.0,0.3819200694561,0.0,1.24349868297577,21.4370918273926,2.0,2.3836,0.0,6.09799766540527,3.0550000667572,0.173232227563858,1.46000003814697,290.461120605469,78.91943359375,0.64533132314682,6.2235279083252,0.102133847773075,0.4,-0.0550944581627846,0.287291556596756,0.703384160995483,-0.00328892027027905,0.199644237756729,0.0,0.0205029882490635,0.134798154234886,0.588407874107361,10.7745018005371,0.346866458654404
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.448520958423615,1.0,0.210286468267441,0.715386986732483,1.14303302764893,6.32351016998291,6.98857831954956,1.2375,0.877205312252045,5.75795888900757,1.47300004959106,0.143205851316452,2.11999988555908,386.837219238281,14.0147838592529,0.771183669567108,0.102656163275242,0.164086848497391,0.0,-0.0100867655128241,0.238401621580124,0.15127058327198,0.0310797151178122,0.0121206091716886,0.158119574189186,0.032345786690712,0.312108337879181,0.567053616046906,10.1326465606689,0.127458423376083
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InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.479386389255524,1.0,0.448252946138382,0.0,1.3297393321991,18.625207901001,0.0,0.9068,0.0,4.38074636459351,0.247999995946884,0.578370928764343,1.46000003814697,250.107620239258,34.9693794250488,0.77766489982605,0.329246431589127,0.355639487504959,0.2,0.158799096941948,0.422144323587418,0.270764112472534,-0.0644742920994759,0.0720244795084,0.0,0.0,0.129373386502266,0.537014484405518,7.16250705718994,0.313338458538055
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.602334439754486,0.0,0.312163054943085,0.0589255653321743,1.65004360675812,9.4590129852295,3.94154000282288,0.2599,0.0,4.72432136535645,-0.824999988079071,0.199549213051796,1.67999994754791,259.955474853516,15.9949178695679,0.80469673871994,1.331946849823,0.186541929841042,0.1,0.0246929880231619,0.226425871253014,0.677359580993652,-0.0789599865674973,0.0995842590928078,0.0124225998297334,0.091446541249752,0.255492389202118,0.569417715072632,8.41463088989258,0.478291451931
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.503461003303528,0.0,0.275504916906357,0.284517794847488,1.43612575531006,5.73680257797241,14.3116302490234,2.4418,0.0,5.58554124832153,0.924000024795532,0.113046564161777,2.67000007629395,426.849151611328,14.0040874481201,0.712593555450439,0.228866562247276,0.0998508855700493,0.125,-0.00719576934352517,0.143217459321022,1.22984099388123,0.00160848628729582,0.0958103984594345,0.0713587254285812,0.0099826417863369,0.320729106664658,0.536206662654877,9.25030708312988,0.396458148956299
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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%29,0.444709867238998,0.0,0.198499113321304,0.223191991448402,1.41119194030762,3.85536623001099,11.6394462585449,0.869100000000001,0.0,4.82495021820068,0.101999998092651,0.140928372740746,2.33999991416931,462.129852294922,15.9969301223755,0.785764455795288,2.93951034545898,0.244852110743523,0.238095238095238,-0.0994371995329857,0.132205575704575,0.913221776485443,0.194078221917152,0.0511830672621727,0.045953344553709,-0.223642662167549,0.362458527088165,0.542803406715393,9.70279121398926,0.423678696155548
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.524708032608032,1.0,0.185648679733276,0.107038088142872,1.66057527065277,3.98644590377808,10.9631490707397,-0.1265,0.0,4.10146331787109,-0.565999984741211,0.155233219265938,2.23000001907349,513.470153808594,34.9698524475098,0.818179786205292,1.50013506412506,0.295597225427628,0.421052631578947,-0.164350301027298,0.184056773781776,1.03798806667328,0.148728415369987,0.0722501277923584,0.0320644564926624,0.00216780556365848,0.30776983499527,0.652513325214386,10.3184604644775,0.483353853225708
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%2C1-4H3,0.33144548535347,0.0,0.150228843092918,0.096225045621395,1.31491219997406,0.513401627540588,19.6782150268555,6.43300000000001,0.0,5.07698106765747,7.65399980545044,0.141805157065392,3.66000008583069,742.400329589844,15.9979391098022,0.94630342721939,0.59382438659668,0.295188248157501,0.571428571428571,0.196051120758057,0.185662925243378,1.59775233268738,-0.035453774034977,0.0536987781524658,0.0277777779847383,-0.322182655334473,0.320478707551956,0.549456655979156,9.83025169372559,0.434010058641434
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InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.588813722133636,0.0,0.643164932727814,0.0,1.55549144744873,17.5788917541504,0.0,1.0816,0.0,5.71635961532593,-0.0410000011324883,0.203332528471947,1.89999997615814,222.030624389648,14.0030765533447,0.445632696151733,0.079185962677002,0.145878687500954,0.0,0.000813454913441092,0.43276908993721,2.3196640164258e-09,0.00331744039431214,6.14148509825441e-10,0.0,0.0,0.175423175096512,0.570150315761566,6.16526651382446,0.396527409553528
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InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.518230020999908,0.0,0.487908631563187,0.20412415266037,1.31878471374512,9.11064052581787,5.85380077362061,1.8856,0.0,5.80014562606812,1.10800004005432,0.200358912348747,2.23000001907349,318.727203369141,14.0030784606934,0.532199442386627,1.20890021324158,0.106735751032829,0.0,0.000214335726923309,0.323007702827454,0.164610043168068,-0.00383385550230742,0.0227696001529694,0.0620014108717442,0.00516740651801229,0.240667030215263,0.582639813423157,8.3963794708252,0.217914864420891
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,0.444926530122757,1.0,0.121911883354187,1.06582605838776,1.31574165821075,0.0416629426181316,38.9654388427734,10.4663,0.0,4.8863673210144,4.80000019073486,0.104098469018936,5.19999980926514,793.247680664062,34.969856262207,0.763043940067291,6.75272178649902,0.262490808963776,0.291666666666667,-0.0861458033323288,0.355562895536423,4.11373949050903,0.133353546261787,0.197565734386444,0.893241763114929,-0.0011835447512567,0.0851535275578499,0.483144581317902,12.7248973846436,0.387670576572418
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.379592329263687,0.0,0.338667839765549,0.310301214456558,1.29714024066925,8.54535961151123,8.83114051818848,2.3678,0.0,5.32294368743896,2.64800000190735,0.170934543013573,2.33999991416931,374.500366210938,15.9959192276001,0.829864978790283,0.0265038404613733,0.206126391887665,0.153846153846154,0.0791313424706459,0.141492024064064,0.491490513086319,0.00869257375597954,0.0476536974310875,0.0647992268204689,-0.00417374027892947,0.358140707015991,0.540516436100006,8.72925853729248,0.377031475305557
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.497125327587128,0.0,0.228440493345261,0.453905135393143,1.35336148738861,4.0234203338623,14.0497217178345,3.5692,0.0,6.01527261734009,1.80400002002716,0.148967191576958,2.45000004768372,420.0205078125,78.91943359375,0.885336756706238,1.45323026180267,0.197130918502808,0.0,0.0102145653218031,0.280473530292511,0.143070444464684,-0.0514332093298435,0.0123744886368513,0.17352993786335,-0.180026113986969,0.280363976955414,0.539448976516724,12.0512847900391,0.31678718328476
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.44500520825386,0.0,0.332431435585022,0.184195280075073,1.21992087364197,5.27326965332031,5.85380077362061,0.8596,0.0,4.83090114593506,0.0719999969005585,0.118950508534908,1.89999997615814,304.929077148438,15.9949178695679,0.777408599853516,2.21592998504639,0.0930308029055595,0.1,-0.0213753432035446,0.293557733297348,0.191743209958076,0.0269944109022617,0.0250642020255327,0.0375987067818642,-0.0351531729102135,0.261033535003662,0.501892864704132,8.16068172454834,0.273022800683975
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.568038403987885,0.0,0.243461221456528,0.131445854902267,1.3921138048172,11.1560001373291,4.29827976226807,2.4264,0.0,3.64778113365173,3.00600004196167,0.24844266474247,1.89999997615814,316.144348144531,15.9959192276001,0.567712366580963,0.354501157999039,0.16107976436615,0.1,-0.0134109333157539,0.415601164102554,0.184323191642761,-0.00380472932010889,0.030681699514389,0.0402003787457943,-0.00809740088880062,0.165287867188454,0.583549201488495,8.05840015411377,0.240526169538498
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.495763212442398,0.0,0.265187621116638,0.0,1.33907699584961,2.43937420845032,0.0,1.0337,0.0,2.68936967849731,-0.689999997615814,0.419031977653503,1.24000000953674,267.280944824219,30.973762512207,0.730936050415039,0.0433472394943237,0.453101277351379,0.428571428571429,0.647864699363708,0.395272612571716,0.603654325008392,-0.425905048847198,0.0912277549505234,0.0,0.106260575354099,0.135124713182449,0.522035360336304,4.91875648498535,0.321278393268585
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.521444380283356,0.0,0.25900411605835,0.0721687823534012,1.38717567920685,6.1295747756958,3.04182171821594,1.4497,0.0,6.17334365844727,0.319000005722046,0.316032499074936,1.57000005245209,313.997192382812,31.9720706939697,0.805258572101593,6.46786642074585,0.333608150482178,0.181818181818182,0.126803621649742,0.225151017308235,0.791771769523621,-0.0253921505063772,0.111422136425972,0.0510310381650925,-0.0150663023814559,0.247570127248764,0.472064077854156,9.6496353149414,0.393667250871658
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.447964519262314,0.0,0.208656489849091,0.0721687823534012,1.35350835323334,4.65243339538574,3.96540641784668,2.5287,0.0,5.53627729415894,3.60500001907349,0.116024285554886,2.33999991416931,349.528503417969,12.1001262664795,0.64236718416214,2.08167195320129,0.0464405082166195,0.125,-0.00294717820361257,0.274516940116882,0.943919241428375,-0.000382288068067282,0.168313711881638,0.039283711463213,0.00081233453238383,0.167877018451691,0.423062145709991,8.69313049316406,0.48248165845871
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%2918,0.401108771562576,0.0,0.0877137333154678,11.3125,1.16490066051483,3.34200167655945,0.0,6.223,0.0,9.8203125,6.35799980163574,0.126115366816521,1.24000000953674,473.56787109375,34.9799118041992,0.588476479053497,34.2224998474121,0.228884190320969,0.0,-0.126361042261124,0.311087131500244,1.77187514305115,-0.694082379341125,0.257881075143814,13.5892601013184,0.196705862879753,0.0732738450169563,0.410150408744812,17.4356994628906,0.353641510009766
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.44837874174118,0.0,0.200345665216446,0.435882389545441,1.46246421337128,9.52267456054688,17.8824920654297,3.8385,0.577350258827209,,6.9210000038147,0.143894895911217,2.67000007629395,552.287719726562,,0.97254204750061,0.0277888905256987,,0.12,-0.134345144033432,0.179620355367661,0.642092764377594,-0.0303812120109797,0.0352500155568123,0.118647456169128,0.0746041536331177,0.338847219944,0.570821166038513,,0.443264305591583
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.437931329011917,,0.338392823934555,0.142258897423744,1.34995627403259,11.8632001876831,6.29469060897827,2.0001,,4.69335746765137,0.61599999666214,0.205735564231873,2.00999999046326,220.19677734375,15.9959192276001,0.922457575798035,0.103555239737034,0.137440055608749,0.0909090909090909,0.0124858040362597,0.172881662845612,0.483025163412094,-0.00854060240089893,0.0569176711142063,0.0248451996594667,-0.0379810817539692,0.327650487422943,0.551906943321228,8.32169437408447,0.360117971897125
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.504258871078491,0.0,0.244399026036263,0.671273171901703,1.55008697509766,0.604644179344177,10.1808624267578,3.0257,0.577350258827209,3.42927932739258,2.58500003814697,0.193092212080956,2.00999999046326,429.191284179688,15.9969272613525,0.73223340511322,0.03515625,0.27791365981102,0.105263157894737,-0.0547844134271145,0.260089844465256,6.55795083730482e-05,0.150061786174774,5.66795415579691e-06,0.120751820504665,-0.0731065422296524,0.304928362369537,0.562727987766266,9.62836265563965,0.483100146055222
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.552303791046143,2.0,0.276108384132385,0.117851130664349,1.18019461631775,0.870130777359009,0.0,-0.1574,2.0,3.20574235916138,-0.512000024318695,0.079826757311821,1.24000000953674,351.341369628906,16.0168724060059,0.674219906330109,0.0328334383666515,0.173813924193382,0.2,0.0126407528296113,0.345586568117142,0.501205801963806,-0.000114329952339176,0.09646787494421,0.0447213612496853,-0.0702339708805084,0.168459162116051,0.371897369623184,7.13404893875122,0.2559934258461
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%2C3-4H2,0.534293353557587,1.0,0.194431900978088,0.615596115589142,1.40796518325806,5.37108373641968,6.99928522109985,3.4588,0.0,6.02031230926514,2.76999998092651,0.188113421201706,1.67999994754791,442.177795410156,34.9720077514648,0.933929324150085,7.41854190826416,0.269728600978851,0.157894736842105,-0.0395347066223621,0.163548812270164,0.668029844760895,-0.0138863427564502,0.0567034818232059,0.278502225875854,0.00565024605020881,0.334810793399811,0.520355045795441,14.4949722290039,0.353316783905029
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.292324870824814,0.0,0.336679548025131,0.0,1.20786201953888,22.1470375061035,2.0,2.0714,0.0,5.65861177444458,2.37899994850159,0.192337721586227,1.46000003814697,281.14892578125,34.9710578918457,0.602641463279724,4.8651123046875,0.114917285740376,0.4,-0.0746820494532585,0.270075559616089,0.718906223773956,-3.46944695195361e-18,0.208780407905579,0.0,0.0248940158635378,0.140858024358749,0.579317688941956,9.03900241851807,0.336219489574432
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.40783479809761,0.0,0.506360113620758,0.0,1.26287794113159,11.0509309768677,0.0,-0.9205,0.0,3.95105862617493,-0.790000021457672,0.261896342039108,1.35000002384186,245.439025878906,14.1130752563477,0.858423948287964,0.834664940834045,-0.00142072385642678,0.0,-0.00267730373889208,0.229594334959984,0.195730805397034,0.0,0.0769803076982498,0.0,0.0,0.270069032907486,0.606154680252075,4.61719274520874,0.248888462781906
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.430033683776855,,0.362385421991348,0.222222223877907,1.15893375873566,10.0623168945312,0.0,4.6592,0.0,6.18343162536621,3.61999988555908,0.221260190010071,1.46000003814697,324.4423828125,34.9729766845703,0.395747035741806,7.20278263092041,0.171827271580696,0.0,-0.111216224730015,0.450024336576462,4.78273811665986e-08,-0.0553342513740063,8.14897749279453e-09,0.0955731347203255,-4.31625630881172e-06,0.162481740117073,0.489688515663147,11.1922044754028,0.23921149969101
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.457210868597031,1.0,0.348448485136032,0.0,1.43511748313904,15.7881574630737,1.39247667789459,1.1065,1.0,3.60474610328674,1.88100004196167,0.25725257396698,1.89999997615814,303.952087402344,16.0059261322021,0.848367989063263,0.000778410001657903,0.286287605762482,0.444444444444444,-0.03256731107831,0.145971417427063,0.935384571552277,0.0492390729486942,0.104291513562202,0.0,-0.00333867105655372,0.312302798032761,0.587588429450989,7.59640550613403,0.390318095684052
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,0.412982106208801,1.0,0.177592813968658,0.124002821743488,1.25055766105652,0.0,8.86262512207031,5.1946,0.0,3.66730070114136,4.84499979019165,0.273385167121887,1.78999996185303,560.842712402344,19.0004138946533,0.822319984436035,0.322510421276093,0.396390616893768,0.347826086956522,0.0219641383737326,0.242580443620682,2.03235721588135,0.0942933037877083,0.153576985001564,0.0383675172924995,-0.0348346643149853,0.202881917357445,0.441487580537796,10.7771339416504,0.396087914705276
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.399982690811157,0.0,0.333333343267441,0.0,1.18534815311432,22.7199974060059,0.0,1.9864,0.0,5.93843698501587,2.07399988174438,0.712559044361115,1.24000000953674,264.560455322266,34.9710578918457,0.623540103435516,2.6153359413147,0.286561369895935,0.0,0.0365601144731045,0.39127242565155,0.450002431869507,0.0,0.217433214187622,0.0,0.0,0.0434707663953304,0.400001734495163,8.48476219177246,0.385363727807999
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.538143992424011,1.0,0.370579421520233,0.0,1.55384659767151,0.654867887496948,2.48111128807068,3.0988,0.0,6.17049980163574,2.74499988555908,0.136465519666672,1.89999997615814,471.443511962891,34.9693794250488,0.84084701538086,10.0267219543457,0.104249462485313,0.545454545454545,0.0329166315495968,0.188690677285194,0.902109920978546,-0.0232883598655462,0.0815628245472908,0.0,-0.0205881763249636,0.297309875488281,0.577628672122955,13.0387535095215,0.438073962926865
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.266473799943924,0.0,0.458762109279633,0.0,1.15006136894226,16.5664501190186,0.0,-0.5536,0.0,3.51569890975952,-0.633000016212463,0.287248551845551,1.24000000953674,154.616195678711,15.9979419708252,0.609120011329651,0.556515991687775,0.16349732875824,0.0,0.0266071762889624,0.0923622474074364,0.165013432502747,-0.00333040975965559,0.0503059886395931,0.0,0.0,0.392998814582825,0.633586764335632,4.55926418304443,0.250000774860382
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.372248649597168,0.0,0.346717715263367,0.0721687823534012,1.13503074645996,3.71267175674438,4.81370401382446,1.7497,0.0,3.8018946647644,1.33299994468689,0.288289874792099,2.23000001907349,316.95556640625,15.9959192276001,0.722136378288269,1.29549920558929,0.258673906326294,0.272727272727273,0.0635732114315033,0.14089760184288,0.483870595693588,-0.0248928684741259,0.0519298985600471,0.0226804614067078,-0.00212037307210267,0.355379372835159,0.574710130691528,8.24794387817383,0.188071891665459
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.327832996845245,1.0,0.222920119762421,0.139419376850128,1.28306198120117,4.03130483627319,0.0,2.2128,0.5,4.2667441368103,0.834999978542328,0.242071062326431,1.46000003814697,423.202667236328,34.970157623291,0.802238643169403,0.0070728100836277,0.32890847325325,0.357142857142857,0.346750259399414,0.217073887586594,1.23193979263306,-0.089303694665432,0.137521922588348,0.0414355918765068,-0.291282176971436,0.234053149819374,0.513214528560638,8.72513389587402,0.442014425992966
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.557713389396667,1.0,0.261501520872116,0.0,1.73705303668976,8.8548002243042,2.82842707633972,-1.0504,1.0,3.73891568183899,-0.247999995946884,0.195351764559746,1.57000005245209,243.587768554688,15.9987049102783,0.826529085636139,0.00115599995478988,0.279163718223572,0.4,-0.0191472489386797,0.132651284337044,0.866386651992798,0.0491924658417702,0.0974810943007469,0.0,-0.226598292589188,0.327400714159012,0.592565298080444,7.38347673416138,0.586774408817291
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,0.24041074514389,0.0,0.110931016504765,0.414201349020004,0.975380599498749,7.6140513420105,3.91398096084595,10.2161,0.0,8.95215797424316,8.16300010681152,0.107774540781975,1.78999996185303,614.621826171875,78.9263610839844,0.765878617763519,42.1188011169434,0.129849001765251,0.0454545454545455,-0.0509879812598228,0.154811277985573,1.58612310886383,-0.0173803828656673,0.138400182127953,0.312004715204239,-0.00905924383550882,0.280091404914856,0.490211337804794,16.5983848571777,0.244758486747742
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.412446588277817,0.0,0.357280254364014,0.0,1.41045522689819,5.10781812667847,0.0,1.4122,0.0,4.7848072052002,0.643999993801117,0.147497594356537,1.46000003814697,308.868621826172,34.9701538085938,0.705103993415833,0.629483580589294,0.184379518032074,0.714285714285714,0.0628999620676041,0.0894480720162392,0.50490790605545,0.162590682506561,0.0709596127271652,0.0,-0.225994199514389,0.379694253206253,0.585542380809784,6.25295686721802,0.412466257810593
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,0.577602922916412,1.0,0.231047660112381,0.126679942011833,1.56486213207245,10.7845792770386,8.0069055557251,0.9507,0.516397774219513,3.88158941268921,1.08200001716614,0.122897759079933,1.89999997615814,418.944793701172,16.0170001983643,0.830240726470947,1.50234043598175,0.178883716464043,0.388888888888889,-0.167151227593422,0.226781755685806,1.16749227046967,0.116942562162876,0.0901370272040367,0.0335447043180466,0.0397315360605717,0.262310922145844,0.568191826343536,9.8278579711914,0.419067323207855
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.466363161802292,0.0,0.226421847939491,0.131445854902267,1.15103197097778,15.0231885910034,4.29827976226807,2.7714,0.0,3.73509383201599,2.77900004386902,0.267208397388458,1.67999994754791,355.68359375,34.9693794250488,0.569743454456329,0.486785292625427,0.183547109365463,0.1,-0.0326237194240093,0.373125314712524,0.0475823245942593,-0.0436793453991413,0.00867295358330011,0.043919637799263,0.0265223737806082,0.213651284575462,0.52444589138031,8.75554656982422,0.160222858190536
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.477339804172516,0.0,0.34882789850235,0.0721687823534012,1.27890181541443,8.47590923309326,3.04182171821594,0.9722,0.0,4.91909027099609,0.105999998748302,0.192207485437393,1.89999997615814,313.330047607422,14.0040798187256,0.788102447986603,0.00351649010553956,0.0986933708190918,0.125,-0.0030921611469239,0.292199671268463,0.100163005292416,-0.000550071068573743,0.0168544817715883,0.0160375069826841,-3.40748665621504e-05,0.268209367990494,0.535793960094452,7.87838125228882,0.265768051147461
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.551415205001831,1.0,0.266992032527924,0.0,1.52431237697601,0.841401398181915,0.0,2.57,1.0,3.38467359542847,2.42499995231628,0.0736788734793663,2.00999999046326,408.814025878906,16.0168170928955,0.672103881835938,1.29960000514984,0.173747673630714,0.7,0.0289574041962624,0.257618874311447,0.853930294513702,-0.0211941730231047,0.0916910916566849,0.0,-0.00434306636452675,0.238017529249191,0.584796488285065,7.83963680267334,0.388100743293762
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,0.482215285301208,0.0,0.298197209835052,0.117851130664349,1.39426469802856,9.18868827819824,6.69682168960571,1.4822,0.0,4.33920240402222,0.805999994277954,0.167110800743103,2.00999999046326,311.029388427734,15.9959211349487,0.9082652926445,0.0323280394077301,0.151179894804955,0.230769230769231,-0.0318643823266029,0.11582075804472,0.264676988124847,0.0246256161481142,0.019076582044363,0.0335307456552982,0.00821152422577143,0.398826986551285,0.578677654266357,8.52972888946533,0.333371788263321
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.666666686534882,0.0,0.25,0.0,2.15150594711304,11.8549556732178,0.0,1.991,0.0,2.65272426605225,1.182000041008,0.5,1.24000000953674,197.000045776367,19.0020332336426,0.515426516532898,1.64249861240387,0.357081592082977,0.0,-0.1672533005476,0.338133037090302,2.40343656088271e-09,0.111502200365067,1.03587605160271e-09,0.0,0.0,0.246400237083435,0.802808225154877,3.66421484947205,0.682030975818634
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.420354038476944,,0.436047166585922,0.142258897423744,1.06293475627899,16.2056560516357,5.65685415267944,1.4008,0.0,4.66280746459961,0.975000023841858,0.263501137495041,2.00999999046326,254.719192504883,15.9959182739258,0.815545678138733,0.116758890450001,0.120789863169193,0.111111111111111,0.0023791769053787,0.226156309247017,0.0944031327962875,-0.00613918621093035,0.0136691089719534,0.0237628296017647,-0.0500536113977432,0.320130944252014,0.5249342918396,7.40144920349121,0.117646485567093
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.471969157457352,1.0,0.229636758565903,0.615596115589142,1.24387335777283,7.62540006637573,6.87156677246094,3.1964,0.0,5.88453102111816,2.41400003433228,0.277622014284134,1.67999994754791,361.068328857422,34.9710578918457,0.865123093128204,15.5511922836304,0.356705754995346,0.117647058823529,0.110318750143051,0.187055215239525,0.354898929595947,0.0260087978094816,0.0337355136871338,0.171335071325302,-0.228164657950401,0.334406942129135,0.498465210199356,13.2208757400513,0.273438930511475
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%2C1H3,0.436899334192276,1.0,0.153866082429886,0.594116032123566,1.4491982460022,4.66237497329712,17.0301761627197,0.2374,0.0,4.92150735855103,0.137999996542931,0.11800279468298,2.67000007629395,472.063690185547,16.0066509246826,0.67370331287384,0.0552720092236996,0.360632508993149,0.037037037037037,-0.023308115079999,0.286925911903381,2.11416697502136,0.0416607372462749,0.157810792326927,0.301487296819687,0.0394603759050369,0.166447475552559,0.538406848907471,10.6020040512085,0.473892062902451
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.42555296421051,0.0,0.349160969257355,0.0,1.36654365062714,13.4438934326172,0.5,0.5157,0.0,3.96614265441895,0.9200000166893,0.295053899288177,1.46000003814697,189.356582641602,15.9982585906982,0.56314617395401,0.675519585609436,0.294877767562866,0.4,0.121631443500519,0.236482247710228,0.535639047622681,-0.0234279092401266,0.131117656826973,0.0,-0.00818125810474157,0.224300056695938,0.562925755977631,5.3898344039917,0.378064930438995
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.359905958175659,0.0,0.745722830295563,0.0,1.48414981365204,46.7599716186523,0.0,0.69598,0.0,3.51580190658569,0.319999992847443,0.416630834341049,1.67999994754791,260.134246826172,14.0499544143677,0.749796628952026,0.403860241174698,0.312460422515869,0.0,-0.0208298843353987,0.261642813682556,4.61337745782942e-10,-0.00327045749872923,1.69992700471688e-10,0.0,0.0,0.303767889738083,0.47959977388382,5.33800506591797,0.644644141197205
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.707129895687103,0.0,0.25,0.0,1.87910056114197,13.8313856124878,0.0,2.5938,0.0,6.56798601150513,2.57599997520447,0.354643374681473,1.24000000953674,272.488403320312,34.9720077514648,0.592591524124146,5.75616073608398,0.23259262740612,0.2,-0.104592353105545,0.287053763866425,0.721199631690979,0.0697282329201698,0.239405080676079,0.0,0.0,0.105155862867832,0.687969028949738,9.74158191680908,0.484001576900482
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.566699981689453,0.0,0.497684478759766,0.0,1.50134801864624,16.9300098419189,0.0,-0.6598,0.0,4.54363441467285,0.583999991416931,0.268374055624008,1.46000003814697,218.73649597168,14.0092763900757,0.49215430021286,0.404750436544418,0.039202619343996,0.333333333333333,-0.0336694791913033,0.193015590310097,0.508402109146118,0.0168347395956516,0.152767032384872,0.0,0.0,0.240663021802902,0.540389835834503,5.2450270652771,0.394258171319962
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.416411280632019,0.0,0.195106759667397,0.861536383628845,1.21862661838531,6.88440275192261,25.5196952819824,3.5601,0.0,4.90078210830688,1.61300003528595,0.159760817885399,3.22000002861023,424.02685546875,15.9979343414307,0.688110589981079,3.70793533325195,0.295191198587418,0.0740740740740741,0.0759906694293022,0.413236081600189,2.02137470245361,-0.0209609065204859,0.146292224526405,0.193665519356728,0.00423676846548915,0.0803537666797638,0.38110089302063,13.1256303787231,0.421114474534988
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.558958828449249,0.0,0.332759171724319,0.0589255653321743,1.61282300949097,10.0262460708618,4.74510288238525,0.8649,0.0,4.74516582489014,0.665000021457672,0.212690487504005,1.89999997615814,290.999114990234,15.9949178695679,0.817751407623291,0.281642496585846,0.185020476579666,0.1,0.0150372451171279,0.231034100055695,0.811546325683594,-0.00462723290547729,0.11577196419239,0.0160375069826841,7.84504300099798e-05,0.239895448088646,0.588460505008698,8.58138084411621,0.465403616428375
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.451553165912628,1.0,0.264260560274124,0.619346439838409,1.17967283725739,5.26808834075928,17.9952964782715,3.1085,0.0,4.40842008590698,1.75199997425079,0.209171205759048,2.77999997138977,476.961059570312,15.9959230422974,0.839925944805145,0.899841964244843,0.227203205227852,0.1,-0.0341699831187725,0.128086224198341,0.523740470409393,0.0136532988399267,0.0334999412298203,0.218667790293694,-0.0104576088488102,0.378810375928879,0.538561582565308,10.1284475326538,0.189558073878288
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.436081975698471,0.0,0.422529369592667,0.222222223877907,1.1954665184021,8.56182765960693,5.11154460906982,3.229,0.0,6.44328546524048,2.0550000667572,0.175448760390282,1.67999994754791,367.682647705078,34.9710578918457,0.600180268287659,1.72344386577606,0.139415115118027,0.0,-0.0266903396695852,0.388675272464752,0.00792734138667583,-0.0425612591207027,0.00139245903119445,0.0828964710235596,0.0172219071537256,0.207449212670326,0.493857949972153,9.72657775878906,0.265526533126831
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.584207713603973,0.0,0.471282511949539,0.222222223877907,1.51859033107758,8.63361835479736,5.65685415267944,2.194,0.0,5.95733261108398,1.5,0.19353649020195,2.33999991416931,342.602905273438,14.0030784606934,0.509430050849915,2.38980674743652,0.0673320740461349,0.0,-0.00169519090559334,0.330753862857819,0.211572408676147,0.000671955232974142,0.0261723920702934,0.0745281279087067,0.0014538960531354,0.232305318117142,0.659160614013672,8.58035278320312,0.27522200345993
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.422274947166443,0.0,0.143447697162628,0.206568524241447,1.08291602134705,5.79693746566772,0.0,5.385,0.0,4.28521871566772,3.16300010681152,0.203607723116875,1.24000000953674,449.320861816406,34.9729766845703,0.488642752170563,13.5048904418945,0.213407382369041,0.0714285714285714,-0.0752719342708588,0.390542566776276,0.0862196311354637,-0.122439339756966,0.0132972160354257,0.0955731347203255,-0.0322349928319454,0.197120174765587,0.508661389350891,11.2744207382202,0.151979625225067
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.508299887180328,0.0,0.384534329175949,0.0,1.75766539573669,31.9054126739502,1.0,2.5017,0.0,5.76899528503418,2.64199995994568,0.531400680541992,1.35000002384186,387.357543945312,34.9710578918457,0.601798951625824,3.03735184669495,0.223458230495453,0.0,-0.0436616763472557,0.39484977722168,1.04039887816043e-09,0.0267658121883869,3.76995767936705e-10,0.0,0.0,0.203862652182579,0.57289046049118,8.80775833129883,0.676475048065186
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.435623586177826,0.0,0.212026298046112,0.0,1.48857665061951,6.10468912124634,3.61440801620483,-0.7802,0.0,5.58353137969971,-0.272000014781952,0.114851489663124,1.46000003814697,280.836059570312,78.91943359375,0.721703469753265,0.0585639998316765,0.11297070235014,0.454545454545455,-0.243061184883118,0.204858690500259,1.04273819923401,0.00106764759402722,0.153822928667068,0.0,0.00247908150777221,0.230988785624504,0.528482139110565,8.9259614944458,0.52447098493576
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.480757772922516,0.0,0.337852209806442,0.628175258636475,1.32508909702301,12.0270595550537,17.9952964782715,3.8657,0.0,4.78504514694214,2.59800004959106,0.21260978281498,2.89000010490417,483.1240234375,15.9949188232422,0.889400243759155,3.8498363494873,0.137473955750465,0.0526315789473684,0.0131463687866926,0.143305718898773,0.473139137029648,0.00584734976291656,0.0322378687560558,0.218667790293694,-0.018114160746336,0.368342310190201,0.541146636009216,10.0872745513916,0.303184628486633
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.590658068656921,0.0,0.471962869167328,0.0,1.61612784862518,3.29303669929504,2.30940103530884,2.2576,0.0,5.41761922836304,2.47000002861023,0.0953378081321716,1.78999996185303,343.878692626953,34.9701538085938,0.837581992149353,1.84824025630951,0.117217294871807,0.5,-0.152585357427597,0.304987967014313,0.708562195301056,0.155173391103745,0.116973154246807,0.0,-0.00501362141221762,0.183529153466225,0.653939127922058,8.07851314544678,0.371530711650848
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.501257300376892,1.0,0.137538269162178,0.601661562919617,1.44945573806763,3.73283791542053,4.27112150192261,-2.9253,1.0,4.30835771560669,-1.72200000286102,0.0746685117483139,1.35000002384186,227.411087036133,16.0,0.800910890102386,3.01057195663452,0.17237862944603,0.111111111111111,0.161953657865524,0.264844417572021,0.95729261636734,-0.234380409121513,0.0973759442567825,0.145443856716156,0.157591789960861,0.228334724903107,0.52134782075882,9.42023468017578,0.42685067653656
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.528474688529968,0.0,0.226853340864182,0.350732952356339,1.63417851924896,7.26809167861938,15.0080585479736,1.9292,0.0,5.27607822418213,1.09800004959106,0.137753054499626,2.33999991416931,307.780456542969,15.9959230422974,0.76200532913208,1.21881604194641,0.194100216031075,0.0588235294117647,-0.0672850757837296,0.151738822460175,0.403968840837479,0.0277267191559076,0.0299724899232388,0.073350615799427,0.00826995726674795,0.363716512918472,0.559957563877106,9.7813892364502,0.545746326446533
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%29,0.43217721581459,0.0,0.267105460166931,0.117851130664349,1.33184111118317,6.61036157608032,8.87303447723389,1.7947,0.0,4.64147853851318,1.067999958992,0.143079861998558,2.33999991416931,386.220855712891,15.998706817627,0.829270720481873,0.123200997710228,0.206903293728828,0.375,-0.00184348598122597,0.158400312066078,0.516197681427002,-0.111889742314816,0.033152848482132,0.0252291187644005,0.0677135810256004,0.356335133314133,0.540079236030579,8.79890060424805,0.359584599733353
InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.423876464366913,0.0,0.215298101305962,0.326454192399979,1.33736419677734,2.97375106811523,12.8742036819458,2.2255,0.0,5.5415997505188,0.264999985694885,0.0862710773944855,2.33999991416931,408.356964111328,15.9949188232422,0.902016699314117,3.35256099700928,0.162237480282784,0.117647058823529,-0.0253850612789392,0.138928964734077,0.865504622459412,-0.0238990858197212,0.0626238510012627,0.0649764463305473,-0.0223735794425011,0.348835378885269,0.566549777984619,8.73480319976807,0.346937984228134
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,,0.0,,0.536491930484772,,,12.8930206298828,6.1982,0.0,6.6611008644104,4.15999984741211,,2.11999988555908,,34.9720077514648,,7.12356090545654,0.168600007891655,0.0,-0.22543115913868,,,-0.067031167447567,,0.152568072080612,0.0605561919510365,,,9.7629337310791,
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.419405698776245,0.0,0.161628842353821,10.947527885437,1.11512887477875,7.71003532409668,0.0,4.6182,0.0,7.08480787277222,3.7260000705719,0.125341817736626,1.35000002384186,662.022033691406,34.9779205322266,0.516901016235352,20.239200592041,0.227750346064568,0.0,-0.149102911353111,0.342923402786255,1.66712784767151,-0.709297060966492,0.254115641117096,11.9094018936157,0.187556475400925,0.0522207021713257,0.384889185428619,16.7201957702637,0.310833990573883
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,0.287024825811386,0.0,0.132708176970482,0.194434314966202,1.37443888187408,0.835242569446564,19.7639865875244,3.2238,0.0,4.32627773284912,4.4210000038147,0.101643837988377,3.66000008583069,669.789184570312,16.0066566467285,0.883366346359253,4.55651712417603,0.337834179401398,0.393939393939394,0.0240117516368628,0.120173774659634,2.03632426261902,0.00728317257016897,0.0604566000401974,0.0477074943482876,-0.0270747188478708,0.364527225494385,0.573330521583557,10.7343349456787,0.514083564281464
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.525409936904907,0.0,0.505981922149658,0.16666667163372,1.22783648967743,15.4239826202393,4.29827976226807,1.5772,0.0,5.71616888046265,0.716000020503998,0.207780539989471,2.11999988555908,295.253753662109,14.0090999603271,0.513675391674042,0.426539599895477,0.0497513934969902,0.0,0.00125011580530554,0.414966344833374,0.10078702121973,-0.00265463534742594,0.0174471009522676,0.0438152849674225,5.97015277890023e-05,0.175689920783043,0.565382659435272,8.04589366912842,0.137043952941895
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.438054651021957,0.0,0.276223540306091,0.198741674423218,1.20514988899231,8.89704895019531,5.67623996734619,0.9391,0.0,4.47721290588379,1.0110000371933,0.24678273499012,1.67999994754791,296.068695068359,34.9701538085938,0.523364007472992,0.258775681257248,0.292752802371979,0.0833333333333333,0.0329131819307804,0.38346791267395,0.164495587348938,-0.0566328763961792,0.0239030104130507,0.0696903541684151,-0.099249705672264,0.194471806287766,0.564714848995209,9.81963443756104,0.202380463480949
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.584676504135132,,0.400645881891251,0.16666667163372,1.30256772041321,13.246940612793,4.29827976226807,1.0978,0.0,4.70625352859497,1.08299994468689,0.244030743837357,1.89999997615814,187.46826171875,15.9982585906982,0.462202519178391,0.076839841902256,0.126760989427567,0.0,-0.0598856881260872,0.442321747541428,8.32010812246153e-07,0.0249763056635857,1.66244802812798e-07,0.0248451996594667,-0.000886865018401295,0.16825857758522,0.563982427120209,6.95473098754883,0.153908848762512
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.496854513883591,0.0,0.317841172218323,0.175366476178169,1.40123343467712,7.04897975921631,5.85380077362061,1.2824,0.0,3.67611265182495,1.48099994659424,0.152903541922569,1.57000005245209,298.712890625,16.0168724060059,0.524660468101501,2.391352891922,0.178614720702171,0.0909090909090909,-0.0179443098604679,0.354972332715988,0.0152308261021972,-0.0474402830004692,0.00222203810699284,0.0385360643267632,-0.0189049802720547,0.23210421204567,0.545059025287628,8.16389083862305,0.359319895505905
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.500326633453369,0.0,0.262751519680023,0.0721687823534012,1.54714596271515,8.68760585784912,3.58146524429321,1.0959,0.0,4.48026514053345,1.60599994659424,0.173533409833908,1.78999996185303,286.100616455078,15.9949178695679,0.646376430988312,0.213166892528534,0.221419751644135,0.272727272727273,-0.0065089357085526,0.183935269713402,0.42734757065773,0.0442484207451344,0.0477539524435997,0.0160375069826841,-0.00935067422688007,0.326233088970184,0.56830495595932,8.39475631713867,0.478514283895493
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,0.393644362688065,1.0,0.221707463264465,0.329943060874939,1.31262469291687,2.57275056838989,2.62074136734009,0.4705,2.00685381889343,3.40919971466064,-1.27699995040894,0.12629446387291,1.35000002384186,326.226409912109,15.9949188232422,0.693839132785797,2.4121196269989,0.153810679912567,0.142857142857143,0.173949792981148,0.292948096990585,0.313048273324966,-0.107535518705845,0.0370914563536644,0.0619459673762321,0.0567683950066566,0.252470344305038,0.576687872409821,9.06374835968018,0.342292457818985
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.478266686201096,0.0,0.155796647071838,0.550861835479736,1.38479268550873,0.440504640340805,15.4732446670532,1.4918,0.534522473812103,,2.17000007629395,0.126748040318489,2.23000001907349,463.021270751953,,0.809504389762878,0.0645668134093285,,0.148148148148148,-0.0137495622038841,0.184717401862144,1.76308703422546,-0.358891546726227,0.111143797636032,0.127887472510338,0.40580952167511,0.278104096651077,0.481871217489243,,0.42465478181839
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.546538829803467,0.0,0.520833790302277,0.0,1.51107048988342,15.8710479736328,1.0,1.2465,0.0,3.80328798294067,0.680999994277954,0.483215779066086,1.67999994754791,263.304656982422,16.0009727478027,0.743645429611206,0.0158508103340864,0.0421749949455261,0.2,-0.0113967172801495,0.273506462574005,0.567797183990479,-0.00616778479889035,0.117811068892479,0.0,-0.000403932470362633,0.206511855125427,0.534489631652832,6.81850528717041,0.430042058229446
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.426374554634094,0.0,0.285560727119446,0.107038088142872,1.27743923664093,2.48039579391479,6.5518536567688,1.9687,0.0,5.01782417297363,1.62899994850159,0.18167807161808,2.11999988555908,317.989410400391,15.9982604980469,0.825389325618744,0.770883977413177,0.189774960279465,0.25,-0.00101930182427168,0.364390850067139,0.430953949689865,-0.0862112641334534,0.0481715463101864,0.0252291187644005,0.127139896154404,0.190578207373619,0.478808224201202,9.01569557189941,0.372256517410278
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.462361425161362,1.0,0.320646792650223,0.131445854902267,1.30541980266571,4.32840538024902,3.94154000282288,0.5734,0.0,4.54083251953125,0.172000005841255,0.294728338718414,2.00999999046326,316.481903076172,15.9959192276001,0.977522909641266,0.0179828107357025,0.289889454841614,0.181818181818182,0.122123941779137,0.19013786315918,0.694842278957367,-0.126084014773369,0.0789771005511284,0.0684653222560883,0.18632735311985,0.298163771629333,0.482321113348007,8.79600811004639,0.360737264156342
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.386144191026688,0.0,0.359598189592361,0.107038088142872,1.35285305976868,11.6501455307007,6.4474196434021,1.8992,0.0,5.57255744934082,0.745999991893768,0.230515018105507,2.00999999046326,327.458099365234,31.972677230835,0.757948756217957,0.00695555983111262,0.138115152716637,0.181818181818182,-0.00488124089315534,0.239678934216499,0.779048562049866,0.0150541979819536,0.0901365578174591,0.0259728021919727,-0.0526616796851158,0.252638399600983,0.595518231391907,9.96507358551025,0.371190696954727
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.55060476064682,0.0,0.30444672703743,0.19001992046833,1.49075615406036,2.68104219436646,10.1704950332642,3.8281,0.0,3.40496802330017,1.54799997806549,0.157541796565056,2.45000004768372,461.013916015625,15.9949188232422,0.916371881961823,1.04591524600983,0.107915632426739,0.1875,-0.0181333404034376,0.167931318283081,0.620041191577911,-0.00537424627691507,0.0541460253298283,0.0423489958047867,-0.0232508424669504,0.333442002534866,0.560235202312469,9.02811431884766,0.379916250705719
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.576739251613617,0.0,0.364190459251404,0.20412415266037,1.48197734355927,7.45477485656738,5.85380077362061,1.5044,0.0,5.80192375183105,0.409000009298325,0.150138646364212,1.78999996185303,299.295166015625,34.9688529968262,0.60877937078476,0.386013686656952,0.0744823962450027,0.0,-0.0129032032564282,0.42187163233757,0.0151864644140005,-0.00937795545905828,0.00261615868657827,0.0550550147891045,-0.00886305514723063,0.181634157896042,0.518357038497925,8.60813617706299,0.386880993843079
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.399003863334656,0.0,0.265893131494522,0.0,1.45221078395844,10.8284378051758,2.38110160827637,2.4902,0.0,3.63411474227905,2.0699999332428,0.208365708589554,1.78999996185303,376.561370849609,16.0168704986572,0.785702764987946,0.249000996351242,0.190624639391899,0.375,-0.00744068343192339,0.201536357402802,0.630503296852112,-0.0075646466575563,0.0875485837459564,0.0,-0.00805394724011421,0.283186286687851,0.575621008872986,7.84538078308105,0.477585881948471
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InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,0.426596373319626,0.0,0.173713371157646,0.516591250896454,1.36268353462219,5.00157833099365,26.1195201873779,4.19550000000001,0.0,4.24397087097168,4.57399988174438,0.117290712893009,3.54999995231628,599.147094726562,15.9997577667236,0.742508113384247,0.00984064023941755,0.281334728002548,0.225806451612903,0.0921952575445175,0.398565471172333,1.80132865905762,-0.183417841792107,0.11262684315443,0.245634317398071,0.0991506651043892,0.116605758666992,0.425518333911896,12.2281122207642,0.510568797588348
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InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.509990632534027,,0.194819450378418,0.146608799695969,1.25049960613251,8.66079711914062,5.85380077362061,2.8578,0.0,3.59882807731628,2.68199992179871,0.202244848012924,1.57000005245209,394.716217041016,16.0169982910156,0.547506332397461,0.301181435585022,0.175847336649895,0.153846153846154,-0.00726375402882695,0.324716061353683,0.168770268559456,-0.00685753207653761,0.0228453148156404,0.0455728359520435,-0.0708917006850243,0.239328980445862,0.52132660150528,8.25090026855469,0.219182327389717
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InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,0.360876083374023,0.0,0.215536266565323,0.214363172650337,1.27616894245148,7.99811172485352,17.0809097290039,1.9686,0.0,5.37996768951416,1.48300004005432,0.129583105444908,2.55999994277954,391.914916992188,34.9688529968262,0.737652838230133,3.34012174606323,0.211560651659966,0.0454545454545455,-0.111451342701912,0.325530081987381,1.27773141860962,0.172561839222908,0.104281790554523,0.0661011636257172,-0.0873673632740974,0.177641108632088,0.510237336158752,11.2746505737305,0.405055522918701
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InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,0.381265491247177,0.0,0.233708947896957,0.117851130664349,1.27738857269287,3.46099805831909,12.4115562438965,2.6283,0.0,4.89371013641357,2.30900001525879,0.198366895318031,2.67000007629395,432.87646484375,15.9959230422974,0.698072254657745,0.0619512088596821,0.270336866378784,0.222222222222222,0.0535271354019642,0.377152651548386,1.61950612068176,-0.10970252007246,0.14408452808857,0.0601851865649223,0.15883906185627,0.109072133898735,0.413960367441177,10.8809442520142,0.482162773609161
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.477007985115051,0.0,0.227560520172119,0.0,1.25241148471832,3.13664197921753,1.0,2.6804,0.0,3.13474416732788,1.20700001716614,0.363705605268478,1.12999999523163,376.37939453125,34.970157623291,0.729863286018372,1.06750226020813,0.457887351512909,0.4,0.545852959156036,0.34768483042717,0.675791501998901,-0.253500878810883,0.0778584852814674,0.0,-0.153742998838425,0.180842518806458,0.440466374158859,8.39773941040039,0.334937065839767
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.551641523838043,0.0,0.324988603591919,0.267528623342514,1.66510152816772,11.2914743423462,2.94168281555176,0.5437,0.0,4.20426750183105,0.722000002861023,0.173536017537117,1.67999994754791,280.863159179688,126.904472351074,0.485542684793472,0.57380622625351,0.170067086815834,0.2,-0.0793997123837471,0.280239075422287,1.08737742900848,0.088327907025814,0.189186230301857,0.108646027743816,0.0226432234048843,0.147931024432182,0.608690738677979,11.7190961837769,0.504769206047058
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InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,0.542008280754089,0.0,0.217442318797112,0.244569525122643,1.2645024061203,4.03751707077026,7.9133334159851,1.0897,0.0,5.91479682922363,1.86800003051758,0.13725620508194,2.33999991416931,324.451446533203,15.9959230422974,0.710998892784119,0.00238144001923501,0.157225295901299,0.117647058823529,0.159972921013832,0.278508692979813,1.43446779251099,-0.221301794052124,0.154535219073296,0.0531877316534519,0.114645019173622,0.175217062234879,0.46074441075325,11.9546918869019,0.261749655008316
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InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.500748217105865,0.0,0.513765335083008,0.0,1.20361518859863,30.3017425537109,0.0,1.3176,0.0,3.51526832580566,1.5110000371933,0.245679840445518,2.00999999046326,328.497009277344,16.0059242248535,0.62628835439682,1.15777599811554,0.22660993039608,0.333333333333333,-0.012733674608171,0.153753161430359,0.104613594710827,-0.0030517578125,0.0154648581519723,0.0,-0.00335530028678477,0.373086482286453,0.56953239440918,6.97365760803223,0.133334532380104
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InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.349346667528152,0.0,0.910916030406952,0.0,1.27050721645355,34.7620849609375,1.0,0.4051,0.0,4.17043542861938,0.270000010728836,0.192297324538231,1.67999994754791,190.318206787109,15.9974164962769,0.937525689601898,0.0200505591928959,0.0949969589710236,0.0,-0.00624010059982538,0.220621302723885,0.333484888076782,0.0,0.115307681262493,0.0,0.0,0.248053267598152,0.6044921875,5.21050453186035,0.316668391227722
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.389614820480347,0.0,0.454656660556793,0.117851130664349,1.25861287117004,8.61048984527588,7.00378656387329,2.4237,0.0,4.72248363494873,2.51500010490417,0.0980195105075836,2.45000004768372,392.581207275391,15.9979438781738,0.86186158657074,3.02029633522034,0.075649619102478,0.272727272727273,0.00070808210875839,0.132902726531029,0.554939925670624,0.0108065456151962,0.0532865896821022,0.0309820845723152,0.0090069193392992,0.360357999801636,0.52940160036087,8.6657886505127,0.339596420526505
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.489040851593018,0.0,0.293639183044434,0.0,1.59834468364716,3.15666151046753,0.0,0.4526,0.0,5.04504251480103,1.81400001049042,0.163795292377472,1.89999997615814,415.095245361328,14.0040798187256,0.760131478309631,0.356886774301529,0.121488086879253,0.714285714285714,-0.0336322151124477,0.139199659228325,0.675921618938446,0.0206244084984064,0.0820328295230865,0.0,-0.000704553385730833,0.334075629711151,0.541101455688477,6.87429809570312,0.568202376365662
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,0.496703505516052,0.0,0.0916309207677841,2.13546872138977,1.32623314857483,2.07458782196045,9.4207944869995,1.1088,0.0,5.90612030029297,-2.21799993515015,0.0510170608758926,3.44000005722046,394.2353515625,16.0063915252686,0.958273768424988,9.55551719665527,0.180210560560226,0.0,0.231018707156181,0.130990982055664,1.78093016147614,-0.233334645628929,0.074458934366703,1.11588370800018,-0.736496984958649,0.345912575721741,0.429740816354752,14.961874961853,0.399788796901703
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,0.498871624469757,0.0,0.144395083189011,0.107038088142872,1.33312094211578,4.1327691078186,10.774712562561,-2.5259,0.0,4.00863361358643,-2.07399988174438,0.120889738202095,1.89999997615814,311.952178955078,16.0000019073486,0.836214363574982,1.90660858154297,0.295586317777634,0.35,-0.0541021227836609,0.180836230516434,0.474642902612686,0.100199893116951,0.0273144543170929,0.0277777779847383,-0.0490061044692993,0.343886971473694,0.563689053058624,8.71062088012695,0.270560264587402
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%2C1H3,0.494079977273941,0.0,0.230252236127853,0.25,1.37396728992462,3.96062254905701,15.5791988372803,3.7924,0.0,5.05576229095459,1.82099997997284,0.188046604394913,2.67000007629395,537.403747558594,34.969856262207,0.655399203300476,7.12569618225098,0.30301359295845,0.227272727272727,-0.0870365798473358,0.34446394443512,1.83952724933624,0.123690098524094,0.14651882648468,0.0907718539237976,0.0194542463868856,0.131762906908989,0.444524973630905,11.7646942138672,0.435362339019775
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.524482369422913,0.0,0.147448465228081,0.374108165502548,1.57727372646332,9.13105201721191,12.614465713501,6.6206,0.0,6.86269426345825,4.27099990844727,0.141034826636314,2.23000001907349,473.622161865234,34.9729766845703,0.83266407251358,18.1399326324463,0.142961367964745,0.0555555555555556,-0.0690544322133064,0.144430130720139,1.17791056632996,0.0268668755888939,0.114766448736191,0.147867605090141,0.0075004892423749,0.305602580308914,0.527349889278412,11.8445825576782,0.525441467761993
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.364591777324677,0.0,1.0,0.0,1.53602480888367,28.1565246582031,0.0,0.1326,0.0,4.33660650253296,-0.386000007390976,0.389146417379379,1.57000005245209,173.941635131836,14.0080547332764,0.410884261131287,0.157767847180367,0.0370628796517849,0.0,0.0,0.334103226661682,0.38018587231636,0.0,0.183501198887825,0.0,0.0,0.111796669661999,0.641497373580933,4.61493253707886,0.529935657978058
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.384249150753021,0.0,0.547146081924438,0.0,1.10130393505096,42.6473045349121,0.0,1.7588,0.0,5.09068775177002,1.86199998855591,0.3219895362854,1.67999994754791,325.136108398438,34.9693794250488,0.764171719551086,1.44432318210602,0.085903950035572,0.0,0.00408624671399593,0.227790370583534,0.17444321513176,-0.00410375744104385,0.0559777580201626,0.0,0.0,0.287173897027969,0.494833141565323,6.49442768096924,0.222221687436104
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.26607808470726,0.0,0.601967394351959,0.0,1.19212377071381,31.2694664001465,1.0,0.8126,0.0,3.6251962184906,0.864000022411346,0.286625176668167,1.57000005245209,253.186019897461,34.9688529968262,0.791365444660187,0.199005216360092,0.226792544126511,0.25,-0.0834010913968086,0.254026651382446,0.581593692302704,0.0343277901411057,0.191415309906006,0.0,0.0,0.165918543934822,0.547404408454895,7.23200225830078,0.378641277551651
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.54292368888855,1.0,0.387785345315933,0.0721687823534012,1.3370509147644,1.30201923847198,0.0,1.0916,1.0,3.21393537521362,0.818000018596649,0.107013434171677,1.67999994754791,340.584564208984,15.9949169158936,0.515828371047974,0.911261141300201,0.0973048061132431,0.125,0.0296408515423536,0.375551581382751,0.675617754459381,-0.0211913622915745,0.146192952990532,0.0353553406894207,-0.00503975944593549,0.108691595494747,0.414257049560547,7.06577014923096,0.379870176315308
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.510857462882996,3.0,0.326152205467224,2.00969266891479,1.39912950992584,0.749266088008881,0.0,0.622,0.0,6.42700004577637,0.759999990463257,0.157511442899704,1.57000005245209,392.221221923828,31.9720726013184,0.756511092185974,0.579273223876953,0.121969997882843,0.230769230769231,0.241666406393051,0.418650835752487,1.35672724246979,-0.274789959192276,0.162638619542122,3.33132171630859,0.111579388380051,0.0640329048037529,0.51087474822998,11.133002281189,0.377397239208221
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%29,0.515144288539886,0.0,0.226218432188034,0.23848395049572,1.41382646560669,2.11956405639648,15.3864774703979,3.0521,0.0,4.20662307739258,2.48799991607666,0.182699471712112,2.89000010490417,520.355041503906,34.9688529968262,0.834805071353912,7.84280014038086,0.309684932231903,0.227272727272727,-0.122130312025547,0.106226481497288,1.06530737876892,0.177834123373032,0.0592423900961876,0.0789166688919067,-0.0661138370633125,0.375898331403732,0.531883120536804,9.812894821167,0.366799056529999
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.567940950393677,0.0,0.631549954414368,0.0,1.80233669281006,52.8239517211914,0.0,1.3687,0.0,4.77382135391235,1.54900002479553,0.369666755199432,1.57000005245209,323.893341064453,34.9693794250488,0.716221928596497,1.00400400161743,0.0834903791546822,0.0,-0.00265132472850382,0.341080158948898,1.56630075576203e-09,0.0,7.51464002135549e-10,0.0,0.0,0.244189888238907,0.634450256824493,5.86817216873169,0.599945545196533
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.587048292160034,0.0,0.790209472179413,0.0,1.86902594566345,60.348316192627,0.0,1.2451,0.0,4.60632181167603,1.39800000190735,0.226532354950905,1.57000005245209,305.09375,34.9693794250488,0.697412073612213,1.20340895652771,0.0918074995279312,0.0,-0.00438037049025297,0.263882428407669,0.393376529216766,0.0,0.178759664297104,0.0,0.0,0.168018415570259,0.781995177268982,5.83542585372925,0.499982506036758
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.58412903547287,0.0,0.74269026517868,0.0,1.82302176952362,63.0193099975586,0.0,1.4012,0.0,5.42599678039551,1.73599994182587,0.234540984034538,1.57000005245209,310.705841064453,78.9185180664062,0.7523393034935,1.54132223129272,0.0830138474702835,0.0,-0.00281726010143757,0.283678025007248,0.395966619253159,0.0,0.17565755546093,0.0,0.0,0.155498325824738,0.738964915275574,6.99242544174194,0.499927848577499
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.376858323812485,1.0,0.190218016505241,0.334931492805481,1.32146894931793,6.09434223175049,8.36483192443848,1.5889,1.0,4.78477048873901,0.681999981403351,0.114248722791672,2.00999999046326,309.598327636719,15.9969272613525,0.703666090965271,0.0541958399116993,0.194254517555237,0.222222222222222,0.0203722715377808,0.305227398872375,1.22354996204376,-0.00092504604253918,0.127244159579277,0.0786565616726875,-0.124864645302296,0.175646349787712,0.498537391424179,9.4895658493042,0.446073204278946
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.489764153957367,0.0,0.50722873210907,0.16666667163372,1.19723963737488,19.928783416748,5.11154460906982,1.5772,0.0,5.56436824798584,0.926999986171722,0.208133935928345,2.11999988555908,345.259307861328,14.003077507019,0.674494206905365,0.426539599895477,0.138066157698631,0.0,-0.00359802762977779,0.342672973871231,0.099626675248146,0.00362551980651915,0.0160216111689806,0.0438152849674225,-0.00226157368160784,0.230979055166245,0.570468008518219,7.77341508865356,0.137007459998131
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.363533496856689,0.0,0.449470728635788,0.0,1.2691912651062,30.8166656494141,1.0,1.8525,0.0,5.41362619400024,2.03699994087219,0.199925646185875,1.57000005245209,327.360015869141,34.9701538085938,0.805914878845215,2.25330114364624,0.113158449530602,0.25,-0.0465281717479229,0.247291997075081,0.51439642906189,0.0210432112216949,0.155418887734413,0.0,0.0,0.19796684384346,0.475867837667465,8.06100273132324,0.429789960384369
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.515524923801422,0.0,0.258128225803375,0.284517794847488,1.58615863323212,3.51387310028076,12.3619976043701,2.6433,0.0,5.53635358810425,0.757000029087067,0.103372484445572,2.45000004768372,391.803100585938,15.9949188232422,0.856149554252625,0.402336478233337,0.114693038165569,0.125,-0.0125560788437724,0.108455687761307,0.804634392261505,-0.00412372127175331,0.0591076985001564,0.054755475372076,-0.0540310516953468,0.374327450990677,0.564044415950775,8.46330738067627,0.506589293479919
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.513889670372009,,0.507710754871368,0.0721687823534012,1.19581747055054,24.0308990478516,3.96540641784668,1.4991,0.0,3.79509139060974,1.06299996376038,0.255588263273239,2.11999988555908,311.317077636719,15.9949159622192,0.582726895809174,1.03103721141815,0.149764657020569,0.125,-0.0104927495121956,0.361415714025497,1.02711589988758e-06,-0.00188819470349699,1.96951518205424e-07,0.0185185186564922,-6.42385784885846e-05,0.228938072919846,0.51488184928894,7.6498818397522,0.167045935988426
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,0.38810271024704,0.0,0.124163895845413,2.1923816204071,1.29697966575623,6.32437372207642,2.0800838470459,5.3777,0.0,7.2653751373291,4.52099990844727,0.163230746984482,1.67999994754791,491.084106445312,34.9759330749512,0.610240042209625,25.481294631958,0.257467210292816,0.105263157894737,-0.0826779454946518,0.310774445533752,1.63472855091095,-0.167060121893883,0.23160357773304,2.27311015129089,-0.0659949108958244,0.0932164937257767,0.472622364759445,16.3920059204102,0.436254531145096
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%2C2-3H3,0.515922963619232,0.0,0.189779549837112,1.03485023975372,1.4045205116272,0.643160045146942,22.7578048706055,4.0633,0.0,4.34051609039307,3.98399996757507,0.166522175073624,3.54999995231628,539.719299316406,16.0061473846436,0.80589747428894,1.76757025718689,0.333123087882996,0.0714285714285714,0.0211812630295753,0.209650978446007,1.6212033033371,-0.00518210418522358,0.111328281462193,0.773914039134979,-0.00952187739312649,0.259265542030334,0.488746106624603,12.5465898513794,0.399851411581039
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%29,0.328689247369766,0.0,0.344647526741028,0.184195280075073,1.23376405239105,12.4947118759155,4.24583578109741,1.4234,0.0,5.03663396835327,0.88400000333786,0.219496220350266,1.78999996185303,309.175048828125,31.972677230835,0.727985620498657,0.132860243320465,0.224180117249489,0.181818181818182,0.106770150363445,0.263509333133698,0.42350560426712,-0.0777667835354805,0.0482924170792103,0.0360260978341103,0.0244564302265644,0.266148686408997,0.603919804096222,9.25635623931885,0.301155000925064
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,0.450123757123947,0.0,0.132349222898483,0.0,1.24472665786743,0.968672931194305,10.8426628112793,8.7935,0.0,3.95668864250183,9.37199974060059,0.212210521101952,3.54999995231628,700.925170898438,30.973762512207,0.872482061386108,6.2480001449585,0.453969925642014,0.75,0.586362659931183,0.245367661118507,2.45271563529968,-0.315349072217941,0.102783024311066,0.0,0.00892642792314291,0.23888698220253,0.413721889257431,8.89439105987549,0.380880981683731
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.445628792047501,0.0,0.343967795372009,0.0,1.37772583961487,3.75179624557495,2.70160007476807,1.7617,0.0,4.29299449920654,2.18600010871887,0.289350479841232,2.11999988555908,350.500427246094,15.9959182739258,0.709622085094452,1.52695453166962,0.262033939361572,0.555555555555556,0.0732554718852043,0.158601507544518,0.718576014041901,-0.0329196527600288,0.0867909416556358,0.0,-0.000557592196855694,0.31595566868782,0.476847529411316,7.50366020202637,0.455249458551407
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.395676881074905,0.0,0.130952432751656,2.29086518287659,1.30853629112244,6.08212614059448,0.0,5.5064,0.0,8.44173526763916,4.35300016403198,0.19543331861496,1.78999996185303,434.693908691406,34.9749450683594,0.503619909286499,27.1816253662109,0.272349834442139,0.0,-0.165572255849838,0.305354416370392,1.74458718299866,-0.179445207118988,0.251757442951202,2.39115405082703,0.184580013155937,0.0821661129593849,0.493541717529297,15.9030141830444,0.419317692518234
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%2C1H2,0.433319211006165,0.0,0.13970097899437,2.45943522453308,1.24836981296539,7.50432395935059,3.14734530448914,5.6828,0.0,7.26024341583252,4.35500001907349,0.191200703382492,1.67999994754791,542.175415039062,34.9759330749512,0.662005066871643,17.9996547698975,0.260149985551834,0.0,-0.11138341575861,0.290765374898911,1.54405128955841,-0.0686454325914383,0.227212384343147,2.47151970863342,-0.0426623672246933,0.111516676843166,0.460998296737671,15.8327598571777,0.354052275419235
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.535627067089081,0.0,0.372646331787109,0.606913268566132,1.17360424995422,4.19257974624634,13.1604700088501,3.3211,0.0,6.99253129959106,2.02699995040894,0.193317487835884,2.67000007629395,359.527709960938,14.003080368042,0.702464640140533,1.21352255344391,0.127198740839958,0.0,-0.00349104357883334,0.259394556283951,0.00634643761441112,0.00125647673849016,0.000681884062942117,0.159722223877907,0.000321125175105408,0.304942667484283,0.553496599197388,9.76390075683594,0.0844806358218193
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.46923953294754,0.0,0.381714940071106,0.256364077329636,1.40214169025421,6.7725133895874,13.483832359314,3.6364,0.0,5.42532920837402,3.03699994087219,0.230868622660637,2.67000007629395,386.626495361328,34.9688529968262,0.650692820549011,7.16847085952759,0.0903838500380516,0.125,0.00399232190102339,0.239533975720406,0.93779307603836,-0.00656332075595856,0.0920857191085815,0.0777263268828392,-0.0393070951104164,0.251285225152969,0.572989583015442,9.8032293319702,0.359912604093552
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.424137830734253,0.0,0.402958989143372,0.184195280075073,1.15394222736359,4.94607639312744,5.85380077362061,1.5858,0.0,4.83613586425781,0.955999970436096,0.144185394048691,2.11999988555908,322.658386230469,15.9949169158936,0.765669405460358,0.023870250210166,0.0929321274161339,0.1,-0.0292728636413813,0.288068681955338,0.162606492638588,0.0512384288012981,0.0196996238082647,0.0477660782635212,-0.00884069968014956,0.26917377114296,0.517320811748505,8.20251178741455,0.212483614683151
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.467316210269928,1.0,0.428994536399841,0.0,1.3527717590332,19.1566905975342,0.0,0.0803,1.0,3.52507853507996,0.550999999046326,0.316717892885208,1.57000005245209,230.084320068359,16.0059261322021,0.889885902404785,0.391500502824783,0.286272138357162,0.333333333333333,-0.0344429612159729,0.230119973421097,0.221140444278717,0.0497656837105751,0.0365414395928383,0.0,0.000241517438553274,0.300003945827484,0.614719212055206,6.81088018417358,0.270736336708069
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.81501841545105,0.0,0.874144494533539,0.0,2.15596199035645,22.9279670715332,0.0,0.7968,0.0,4.99268484115601,0.526000022888184,0.129341155290604,1.78999996185303,274.131561279297,15.9974174499512,0.294995725154877,0.499707609415054,0.0694901272654533,0.0,0.00557419145479798,0.353749662637711,0.483428418636322,0.0,0.146238893270493,0.0,0.0,0.125008568167686,0.722472667694092,5.7985143661499,0.618470847606659
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.357816338539124,2.0,0.177294686436653,0.63146436214447,1.23872518539429,6.76586246490479,18.2539119720459,3.9178,0.0,5.30177450180054,2.36999988555908,0.149024114012718,3.10999989509583,544.867126464844,15.9959259033203,0.703860342502594,0.0528080388903618,0.234621196985245,0.2,-0.0413804799318314,0.276735723018646,1.83251643180847,-0.0513858273625374,0.1201998218894,0.149133294820786,0.0550832636654377,0.202298328280449,0.485145688056946,11.2287511825562,0.395763128995895
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.393119364976883,0.0,0.11506275087595,0.469878643751144,1.26786363124847,3.62420320510864,18.0072765350342,3.6541,0.0,6.09752416610718,-0.305999994277954,0.120577126741409,2.23000001907349,567.308654785156,31.9730739593506,0.766165435314178,0.316969007253647,0.299098193645477,0.129032258064516,-0.0077856439165771,0.326706558465958,0.890061438083649,-0.146365493535995,0.0414577387273312,0.158829405903816,0.0883002504706383,0.223876774311066,0.517994403839111,12.1747999191284,0.356749832630157
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.36996927857399,1.0,0.186314940452576,0.243120849132538,1.38249683380127,2.43093061447144,1.31037068367004,0.0689000000000001,1.59054148197174,4.4594988822937,-1.98099994659424,0.139759227633476,1.35000002384186,355.810424804688,16.0059280395508,0.967833578586578,3.74809598922729,0.29493373632431,0.230769230769231,-0.0160318668931723,0.255301415920258,1.05901026725769,-0.118189662694931,0.110458329319954,0.0539997443556786,0.0720535889267921,0.225680187344551,0.559027254581451,8.86913108825684,0.453500300645828
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.439798980951309,0.0,0.356545984745026,0.107038088142872,1.29647433757782,9.91032886505127,8.42163562774658,1.9146,0.0,4.72988843917847,0.680000007152557,0.196094557642937,2.33999991416931,337.751373291016,15.9982604980469,0.765122532844543,0.820836007595062,0.0976644158363342,0.25,-0.00251537631265819,0.145740032196045,0.948681831359863,0.0191010106354952,0.0938184633851051,0.027377737686038,0.00477552087977529,0.320331126451492,0.54765123128891,8.90103912353516,0.309024155139923
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.473351210355759,0.0,0.198432177305222,0.107038088142872,1.39373087882996,8.98528575897217,8.42557334899902,1.0488,0.0,4.97613048553467,1.24899995326996,0.16689071059227,2.33999991416931,435.485992431641,15.9949188232422,0.871346116065979,0.0883872881531715,0.231248423457146,0.375,0.00243305042386055,0.113470673561096,1.25466728210449,0.006625821813941,0.0878630131483078,0.0335307456552982,-0.000146942562423646,0.348999738693237,0.573435842990875,9.11466121673584,0.346943765878677
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%2C1-2H3,0.517014861106873,0.0,0.175373822450638,0.312285453081131,1.44373798370361,1.75804543495178,11.9529457092285,3.7177,0.0,5.0154275894165,3.28099989891052,0.07382932305336,3.0,595.342407226562,15.9989385604858,0.830688774585724,1.62766563892365,0.15946426987648,0.52,-0.0902837142348289,0.222013667225838,1.34846448898315,0.398305952548981,0.0672890469431877,0.0733043998479843,-0.283496201038361,0.283022969961166,0.48851203918457,9.76204872131348,0.438211113214493
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%2C1-4H3,0.504337310791016,0.0,0.160772353410721,0.0,1.28965997695923,0.599798440933228,12.4563493728638,6.06600000000001,0.0,4.45367765426636,7.35599994659424,0.13330814242363,3.44000005722046,583.419555664062,15.9979372024536,0.894692957401276,5.24043655395508,0.262632638216019,0.76,0.124197535216808,0.326952368021011,2.53966236114502,-0.0349373295903206,0.168879434466362,0.0,0.0354279801249504,0.128126159310341,0.419134527444839,9.01786708831787,0.366188198328018
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.586961627006531,0.0,0.281612873077393,0.350732952356339,1.59531855583191,8.4849500656128,15.0080585479736,3.1348,0.0,5.93190622329712,1.18599998950958,0.115643985569477,2.77999997138977,438.131713867188,14.0040884017944,0.761363327503204,0.837225019931793,0.109306521713734,0.0588235294117647,0.00250134104862809,0.162701234221458,0.573168694972992,-0.00530712259933352,0.0386319272220135,0.0999465584754944,4.7607423766749e-05,0.349000126123428,0.612129628658295,10.0765161514282,0.396227210760117
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.513335287570953,0.0,0.441959112882614,0.0,1.36950576305389,4.36751317977905,1.41421353816986,0.7355,0.0,3.96330833435059,0.955999970436096,0.403482526540756,1.78999996185303,305.200988769531,15.9959173202515,0.741032481193542,0.743733763694763,0.285360097885132,0.5,0.0750105679035187,0.121078833937645,0.210754841566086,-0.0217447988688946,0.0295267812907696,0.0,-0.00594064220786095,0.387045800685883,0.58952671289444,6.08470726013184,0.266643792390823
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.525152504444122,0.0,0.324440598487854,0.16666667163372,1.55406677722931,23.0271263122559,5.65685415267944,2.9934,0.0,6.00330066680908,1.97000002861023,0.180951297283173,1.89999997615814,348.145385742188,34.9701538085938,0.551628649234772,4.58302450180054,0.120973698794842,0.0,-0.00233003846369684,0.443036764860153,6.19980067284587e-10,-0.00136178592219949,1.34552799457843e-10,0.0629940778017044,-0.0231314580887556,0.167722433805466,0.406333029270172,8.44905281066895,0.622581303119659
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.439928829669952,0.0,0.392471015453339,0.0,1.33514678478241,8.21860980987549,0.0,0.2498,0.0,4.50972747802734,0.560000002384186,0.203650787472725,1.67999994754791,270.505767822266,14.1130781173706,0.580608785152435,2.33784103393555,0.0101464251056314,0.6,-0.00440853089094162,0.126866027712822,0.56828248500824,-0.000586941547226161,0.0934039652347565,0.0,-3.67218563042115e-05,0.334797501564026,0.533745884895325,6.5732626914978,0.361472070217133
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,0.0,,0.102062076330185,,,2.82842707633972,0.7719,0.0,3.99474692344666,0.382999986410141,,1.78999996185303,,16.0007247924805,,0.363367825746536,0.169376835227013,0.142857142857143,-0.0934500396251678,,,0.107042357325554,,0.0124225998297334,-0.0386559516191483,,,6.64411687850952,
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.457562357187271,1.0,0.266599297523499,0.0,1.49720537662506,5.132493019104,0.0,-3.1518,0.0,4.09075975418091,-2.06399989128113,0.141803056001663,1.67999994754791,232.527572631836,15.9987030029297,0.625290632247925,1.68506360054016,0.0819768831133842,0.666666666666667,-0.195289552211761,0.315566390752792,1.08161401748657,0.304942548274994,0.180982500314713,0.0,-0.023338770493865,0.127588331699371,0.484483540058136,8.26262950897217,0.555159449577332
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.669822514057159,0.0,0.524487435817719,0.0,1.73893988132477,6.24358510971069,0.0,1.4806,0.0,5.02324676513672,1.54999995231628,0.100713536143303,1.57000005245209,375.270568847656,34.9701538085938,0.962224185466766,1.90688478946686,0.114896833896637,0.666666666666667,-0.139849036931992,0.132529065012932,0.423496454954147,0.164972424507141,0.0708552822470665,0.0,-0.0253576152026653,0.347461730241776,0.535806477069855,6.6621527671814,0.533310890197754
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.436927646398544,0.0,0.170732736587524,1.01781952381134,1.21640956401825,4.59484910964966,18.3096237182617,3.0064,0.0,5.18460464477539,1.65199995040894,0.103427432477474,2.77999997138977,424.449401855469,15.9999418258667,0.802364945411682,1.28890609741211,0.260079950094223,0.0357142857142857,0.0975417047739029,0.367337614297867,0.526488661766052,-0.480904787778854,0.0335747338831425,0.245645403862,0.585340082645416,0.199315741658211,0.519814908504486,10.6924905776978,0.259667009115219
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.520732641220093,0.0,0.254386872053146,0.131445854902267,1.16188931465149,18.003927230835,5.65685415267944,2.7714,0.0,3.53151726722717,2.77900004386902,0.246834740042686,1.67999994754791,381.511413574219,34.9688529968262,0.681429803371429,0.486785292625427,0.175369933247566,0.1,-0.0110231041908264,0.346048295497894,2.58942441178078e-06,-0.00359321758151054,4.67145582661033e-07,0.043919637799263,-0.0235103368759155,0.240463420748711,0.471362560987473,8.33725643157959,0.169794052839279
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,0.343536198139191,0.0,0.204854264855385,0.541706025600433,1.27058696746826,6.3824143409729,12.3981561660767,1.6855,0.0,5.12747764587402,1.55400002002716,0.156459599733353,2.67000007629395,409.121612548828,15.9959239959717,0.671094357967377,3.38449597358704,0.26398441195488,0.0952380952380952,0.134829267859459,0.308728784322739,1.85345494747162,-0.0747206136584282,0.170854240655899,0.0945532098412514,0.0228452831506729,0.140312731266022,0.444322109222412,12.5015048980713,0.482728719711304
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.543777883052826,0.0,0.329637408256531,0.310875236988068,1.28850972652435,6.80574464797974,11.106315612793,2.0042,0.0,6.12990617752075,0.129999995231628,0.135505944490433,2.33999991416931,317.915649414062,14.0040845870972,0.71962559223175,0.198559358716011,0.126750335097313,0.0,-0.00288031622767448,0.404165148735046,0.0128740556538105,0.00240391958504915,0.00158653117250651,0.0796118155121803,-0.012502770870924,0.195686236023903,0.553089141845703,9.69633007049561,0.191642731428146
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,,0.0,0.339600324630737,0.474854648113251,,3.81054401397705,6.06319618225098,2.7477,0.458566069602966,3.41172909736633,2.51999998092651,0.258689552545547,1.35000002384186,357.782409667969,31.9720726013184,,0.0327610000967979,0.277929544448853,0.222222222222222,-0.0687616541981697,,,0.266496360301971,,0.113859154284,-0.261955767869949,,,10.134165763855,
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.436175614595413,2.0,0.156540989875793,0.368390560150146,1.41949903964996,5.04212188720703,7.64750289916992,-1.8507,0.872871577739716,4.39067077636719,-1.40199995040894,0.118181943893433,1.78999996185303,285.454467773438,15.9979333877563,0.751900434494019,7.55260324478149,0.283178865909576,0.2,-0.143017560243607,0.204955264925957,1.36022317409515,0.321773022413254,0.12292892485857,0.0781284347176552,0.0094056436792016,0.254086852073669,0.546134531497955,8.95776844024658,0.437188893556595
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%29,0.333554714918137,0.0,0.259790599346161,0.164266422390938,1.12127375602722,6.59210014343262,7.18844223022461,2.2754,0.0,4.73648548126221,0.867999970912933,0.163485750555992,2.11999988555908,363.218200683594,15.9982624053955,0.781320512294769,0.31360000371933,0.161145329475403,0.214285714285714,-0.0213297419250011,0.116779707372189,0.497738659381866,0.0125794867053628,0.0343695282936096,0.0344681032001972,-0.0158577356487513,0.386638075113297,0.526559293270111,8.71209526062012,0.261159688234329
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.529183447360992,0.0,0.339764535427094,0.20412415266037,1.27219247817993,10.4308443069458,5.85380077362061,0.5566,0.0,4.93480730056763,0.180000007152557,0.206305131316185,1.78999996185303,243.059097290039,15.9949169158936,0.669731736183167,2.4121196269989,0.163956075906754,0.0,-0.0267242919653654,0.355384230613708,0.0456435307860374,-0.000209629492019303,0.00728347897529602,0.0385360643267632,-0.0197017807513475,0.227999225258827,0.555632054805756,7.89214658737183,0.187377035617828
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.438888520002365,0.0,0.344112575054169,0.330230087041855,1.10679316520691,12.1323194503784,6.89817905426025,1.1209,0.0,4.73680686950684,1.14199995994568,0.207999840378761,1.89999997615814,230.127166748047,15.996919631958,0.73182600736618,0.126736000180244,0.215978667140007,0.0,0.0846905708312988,0.280775666236877,0.103418245911598,-0.0559304244816303,0.016303401440382,0.058547168970108,0.0349875167012215,0.277190685272217,0.542904615402222,7.54720163345337,0.125000014901161
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.389005750417709,0.0,0.321401596069336,0.310301214456558,1.24912142753601,7.99985551834106,8.83114051818848,2.1438,0.0,5.35444307327271,2.47099995613098,0.162219822406769,2.33999991416931,386.795196533203,15.9959192276001,0.78868567943573,1.08201599121094,0.206222757697105,0.153846153846154,0.0804841443896294,0.157725870609283,0.551491558551788,0.0111519182100892,0.0571748502552509,0.0647992268204689,-0.0127060227096081,0.338824450969696,0.528391182422638,8.81363296508789,0.331724494695663
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.448170512914658,0.0,0.358369529247284,0.244929805397987,1.04629945755005,4.09258890151978,5.85380077362061,1.7088,0.0,3.57327485084534,1.20899999141693,0.132277294993401,1.67999994754791,358.911804199219,16.0169315338135,0.729540884494781,0.719612896442413,0.175470590591431,0.166666666666667,-0.0231492687016726,0.313312917947769,0.0869079977273941,0.0242553763091564,0.0107141258195043,0.0750136449933052,-0.0857987850904465,0.256979703903198,0.482885956764221,8.158766746521,0.115243017673492
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.518250107765198,0.0,0.431352555751801,0.282117545604706,1.24029564857483,9.4139461517334,10.6178750991821,2.422,0.0,5.73497915267944,1.67700004577637,0.177004963159561,2.45000004768372,355.981018066406,14.0030794143677,0.825667262077332,0.564151227474213,0.123880438506603,0.0,-0.00247596204280853,0.286340147256851,0.00695415772497654,-0.000175877154106274,0.000866066780872643,0.0737416818737984,-9.36767992243404e-06,0.284595340490341,0.535498678684235,9.15949249267578,0.186546847224236
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.425363212823868,0.0,0.538754999637604,0.294627815485001,1.19293653964996,17.076904296875,6.08555364608765,1.7579,0.0,5.11977910995483,1.00499999523163,0.156108051538467,2.23000001907349,286.872863769531,15.9974184036255,0.870695114135742,1.03002202510834,0.106728918850422,0.1,-0.00176034099422395,0.24199153482914,0.362268000841141,0.000579445681069046,0.0565185844898224,0.0826685503125191,7.68957906984724e-05,0.276117414236069,0.56175422668457,8.1713809967041,0.205819115042686
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.655269145965576,0.0,0.752966582775116,0.0,2.02424478530884,42.8963813781738,0.0,1.0994,0.0,2.7268283367157,1.08800005912781,0.329684108495712,1.57000005245209,254.824783325195,19.0001316070557,0.554946601390839,0.294957607984543,0.116314359009266,0.0,-0.00705485558137298,0.325145691633224,4.45256942427363e-10,0.0,2.35348296406812e-10,0.0,0.0,0.256140738725662,0.801995575428009,3.85553574562073,0.566980123519897
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.37735390663147,0.0,0.3845494389534,0.16666667163372,1.33689796924591,2.48599767684937,5.11154460906982,4.2956,0.0,6.2446436882019,4.46000003814697,0.232796147465706,3.0,515.448547363281,15.9949188232422,0.968703031539917,16.0632629394531,0.0809597671031952,0.125,0.00218277052044868,0.302158802747726,1.08292472362518,-0.00586500903591514,0.0911595746874809,0.050983615219593,0.00385320861823857,0.205011203885078,0.582756280899048,10.7237062454224,0.376787781715393
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,0.50713038444519,0.0,0.212748482823372,0.775404095649719,1.11452436447144,7.17366075515747,39.3146438598633,5.2626,0.0,5.91391229629517,2.8840000629425,0.126797273755074,3.88000011444092,576.539245605469,15.9959268569946,0.811855494976044,5.27253437042236,0.175849720835686,0.0,-0.0845136046409607,0.199969783425331,0.155359640717506,0.00877221021801233,0.00861103180795908,0.263590276241302,0.0161082707345486,0.343564391136169,0.523402154445648,12.4715404510498,0.0839918255805969
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.390562117099762,0.0,0.525565028190613,0.0,1.40876221656799,8.51650524139404,3.49413561820984,2.1951,0.0,4.37945222854614,2.85500001907349,0.278763711452484,2.23000001907349,329.424987792969,15.9979429244995,0.746533513069153,1.58911240100861,0.0723837167024612,0.625,-0.00637883879244328,0.263893097639084,0.909343302249908,-0.00116552773397416,0.115723110735416,0.0,-4.08006890211254e-05,0.215287834405899,0.50649619102478,8.34881782531738,0.511703908443451
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%29,0.465034157037735,1.0,0.197721540927887,0.464726060628891,1.43494558334351,7.07239151000977,12.2722549438477,1.5216,1.44224953651428,5.32110548019409,0.644999980926514,0.12494046241045,2.55999994277954,465.126678466797,15.9949207305908,0.729826927185059,0.198559358716011,0.157709419727325,0.0909090909090909,-0.237602576613426,0.328253477811813,1.49955523014069,0.313766151666641,0.123205281794071,0.186105743050575,-0.166544139385223,0.161405935883522,0.493001341819763,11.6757907867432,0.476910144090652
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InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.398881435394287,0.0,0.239195823669434,0.353553384542465,1.29855012893677,9.08043003082275,10.8086843490601,1.2418,0.0,4.70726680755615,0.569999992847443,0.0680282711982727,2.33999991416931,422.408050537109,15.9989681243896,0.988411009311676,0.0259210001677275,0.107248842716217,0.333333333333333,-0.177387833595276,0.123990185558796,0.510223031044006,0.11322183907032,0.029143126681447,0.0782360136508942,0.119487747550011,0.385150015354156,0.588958144187927,8.2209587097168,0.310710489749908
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.455678075551987,1.0,0.361595064401627,0.0,1.45196139812469,14.9524297714233,0.0,-0.6616,0.0,3.48014998435974,-1.20700001716614,0.258777588605881,1.46000003814697,192.549911499023,16.0059242248535,0.491822421550751,0.895862221717834,0.280887871980667,0.4,0.0494062379002571,0.324231773614883,0.592693269252777,-0.0129287652671337,0.14722840487957,0.0,-0.00569543149322271,0.146404847502708,0.542772173881531,6.63375473022461,0.4535111784935
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,0.432103395462036,0.0,0.155511260032654,0.230348020792007,1.22994482517242,2.41375732421875,12.1917543411255,3.4424,0.0,6.77820587158203,-0.216000005602837,0.165305271744728,2.00999999046326,424.773895263672,31.9751644134521,0.832484781742096,0.00204304000362754,0.322378873825073,0.15,-0.0148145323619246,0.260241717100143,0.527045071125031,-0.00402208371087909,0.038034476339817,0.0879636183381081,0.0249638855457306,0.276292860507965,0.541041076183319,12.8143854141235,0.256800264120102
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,0.495589077472687,0.0,0.124397866427898,0.262891709804535,1.42560839653015,8.82912158966064,15.6241292953491,6.4955,0.0,6.19721698760986,4.05600023269653,0.265073329210281,2.45000004768372,646.623291015625,34.9729804992676,0.674894511699677,23.1062870025635,0.306619226932526,0.15,-0.0154476864263415,0.20881924033165,1.69161534309387,0.012772997841239,0.156978890299797,0.095069095492363,0.0449863858520985,0.225651398301125,0.488753169775009,13.3603820800781,0.441266179084778
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.570684134960175,0.0,0.398324877023697,0.0,2.02095031738281,28.8183193206787,0.0,1.9352,0.0,5.76896047592163,1.93299996852875,0.589040040969849,1.46000003814697,287.732177734375,34.9701538085938,0.725713610649109,2.84934401512146,0.201657861471176,0.0,0.00320262531749904,0.390500366687775,8.63997096089975e-10,0.0,3.55846685451411e-10,0.0,0.0,0.207124724984169,0.799564301967621,7.83088684082031,0.650701820850372
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.519956469535828,0.0,0.490968286991119,0.20412415266037,1.15191423892975,17.1208877563477,5.85380077362061,2.2306,0.0,5.96118974685669,1.08200001716614,0.201653018593788,2.00999999046326,303.680267333984,34.9688529968262,0.629954278469086,1.04407525062561,0.074270598590374,0.0,-0.000765896809753031,0.399957120418549,0.100562371313572,-0.0187067035585642,0.016690319404006,0.0652223899960518,0.0152538828551769,0.187514409422874,0.495492368936539,8.62907695770264,0.136465340852737
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.361875385046005,0.0,0.266177982091904,0.262891709804535,1.26444602012634,9.70297145843506,21.1690063476562,4.8286,0.0,4.86094284057617,4.05200004577637,0.160849094390869,3.22000002861023,435.014801025391,15.9959239959717,0.878959596157074,3.9196081161499,0.108995750546455,0.19047619047619,-0.0208534728735685,0.197119042277336,1.30027365684509,-0.00503200432285666,0.093001700937748,0.0526229776442051,-0.00484115490689874,0.282409459352493,0.406282842159271,11.5337781906128,0.496287822723389
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.37044495344162,0.0,0.303148508071899,0.0721687823534012,1.26978504657745,7.15169715881348,4.44554471969604,0.6924,0.0,4.67864465713501,0.882000029087067,0.15732116997242,2.11999988555908,347.788360595703,14.0040817260742,0.73253071308136,0.210772812366486,0.089864432811737,0.3,-0.010377530939877,0.142459079623222,0.62244576215744,0.000362507096724585,0.0693936869502068,0.0226804614067078,0.0012943281326443,0.341110438108444,0.525813519954681,8.53838157653809,0.37352654337883
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.492169857025146,1.0,0.241165667772293,0.666987478733063,1.10381150245667,7.40123796463013,9.65257549285889,1.5341,0.63245552778244,5.75915718078613,1.74300003051758,0.164234414696693,2.23000001907349,372.567749023438,14.0060968399048,0.793193876743317,0.0298944097012281,0.158499091863632,0.0,0.0952870771288872,0.273464620113373,0.09832201898098,-0.0541943870484829,0.00937202572822571,0.155846387147903,0.0285146664828062,0.287872523069382,0.535605728626251,10.1422071456909,0.0760359391570091
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,0.0,,0.0,,,0.0,0.428,0.0,5.05649995803833,-1.76400005817413,,0.910000026226044,,31.972827911377,,0.432700842618942,0.41275629401207,0.0,0.0727775692939758,,,0.0,,0.0,0.0,,,6.1619930267334,
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.49107950925827,1.0,0.346268653869629,0.0,1.45178985595703,15.3343801498413,0.0,1.2506,1.0,3.59479236602783,1.94200003147125,0.255643248558044,1.89999997615814,403.650115966797,16.0059261322021,0.738127768039703,1.26675021648407,0.286287516355515,0.555555555555556,-0.0325556173920631,0.105683207511902,0.543916881084442,0.0491257235407829,0.0482883043587208,0.0,-0.00329730147495866,0.38452136516571,0.603391587734222,7.23639535903931,0.357318788766861
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,0.47311943769455,0.0,0.103633172810078,0.0,1.41039168834686,3.1786093711853,12.0357456207275,2.536,0.0,4.13136148452759,2.73799991607666,0.0652237832546234,2.55999994277954,573.369873046875,15.9979467391968,0.829597771167755,0.0759002491831779,0.169669419527054,0.517241379310345,-0.092738039791584,0.230490028858185,3.23683428764343,0.364743918180466,0.167293727397919,0.0,-0.344404190778732,0.201662182807922,0.582774519920349,10.5796794891357,0.354497760534286
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,0.369689077138901,0.0,0.145009070634842,0.262891709804535,1.26153659820557,7.88178586959839,17.8274536132812,5.929,0.0,6.16665410995483,3.40300011634827,0.171152427792549,2.55999994277954,572.456604003906,34.9720077514648,0.782925963401794,18.6477146148682,0.204974785447121,0.157894736842105,-0.0235431902110577,0.211355969309807,1.48789000511169,0.010689465329051,0.139910772442818,0.095069095492363,0.0376931950449944,0.236549943685532,0.474932193756104,12.3823804855347,0.41691529750824
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,0.42679762840271,0.0,0.277961194515228,0.25,1.39882075786591,4.4883828163147,12.3619976043701,5.5995,0.0,6.2119197845459,3.36500000953674,0.225426197052002,2.33999991416931,566.261413574219,34.9729804992676,0.726434886455536,16.7772159576416,0.330760270357132,0.142857142857143,-0.105688974261284,0.245100021362305,1.51512801647186,0.0800458118319511,0.143053248524666,0.0907718539237976,0.043412908911705,0.208885043859482,0.466978132724762,13.8308811187744,0.505045056343079
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.432414561510086,1.0,0.328821033239365,0.0,1.3908269405365,10.1881771087646,0.0,-0.1611,2.37841415405273,3.15979909896851,-0.790000021457672,0.231578692793846,0.800000011920929,323.202056884766,16.0169334411621,0.658083200454712,0.834664940834045,0.237160116434097,0.444444444444444,0.103301033377647,0.306147426366806,0.949711680412292,-0.145895257592201,0.183515906333923,0.0,0.080022431910038,0.132752493023872,0.488008797168732,7.2362585067749,0.470403611660004
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.44352188706398,1.0,0.222961068153381,0.174230858683586,1.28093659877777,3.94949984550476,0.0,1.8219,0.5,4.2667441368103,0.834999978542328,0.242115512490273,1.46000003814697,416.050354003906,34.970157623291,0.596083223819733,0.0070728100836277,0.328908264636993,0.357142857142857,0.344842195510864,0.360727339982986,1.11531734466553,-0.114247798919678,0.124202348291874,0.0699819251894951,-0.287226319313049,0.136302724480629,0.458000868558884,8.28582668304443,0.379413902759552
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.531545341014862,0.0,0.323779463768005,0.731359124183655,1.30310344696045,12.1585178375244,16.0852966308594,3.3966,0.0,5.90457057952881,2.05100011825562,0.132862970232964,2.77999997138977,407.114807128906,14.0040884017944,0.82245922088623,0.477757453918457,0.148732721805573,0.0555555555555556,-0.00582101196050644,0.37129420042038,0.415556818246841,0.00149461149703711,0.0365857742726803,0.220315843820572,-0.0138339251279831,0.194090023636818,0.476659595966339,10.4951543807983,0.294898450374603
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.434514939785004,0.0,0.162312388420105,0.322104275226593,1.38173151016235,0.80312305688858,2.94168281555176,1.6086,0.81649661064148,,-1.21200001239777,0.232512667775154,1.01999998092651,265.878204345703,,0.555700182914734,0.126025006175041,,0.3125,0.146850258111954,0.296326994895935,1.19017815589905,0.208081766963005,0.126480609178543,0.0674257501959801,-0.295440196990967,0.182894289493561,0.526745498180389,,0.42047107219696
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%29,0.421881139278412,0.0,0.135113060474396,0.422605067491531,1.46143531799316,2.96670508384705,17.8811626434326,1.8128,0.0,4.46844434738159,2.51600003242493,0.11162219196558,2.77999997138977,404.778717041016,34.9688529968262,0.853264927864075,1.92127323150635,0.312695205211639,0.166666666666667,0.0549180395901203,0.232710987329483,1.94662773609161,-0.0242920722812414,0.113414518535137,0.132178902626038,-0.11285687237978,0.24040587246418,0.594111561775208,10.5890645980835,0.445442676544189
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.511766374111176,0.0,0.204955026507378,0.100592233240604,1.70970034599304,3.28033018112183,7.09485530853271,4.4678,0.0,5.29558801651001,2.3840000629425,0.182491928339005,2.45000004768372,602.398742675781,34.9693794250488,0.71231210231781,6.18367671966553,0.305258810520172,0.428571428571429,0.097629152238369,0.170014157891273,1.68400537967682,0.0938657894730568,0.097586952149868,0.0252291187644005,-0.293636471033096,0.29929918050766,0.6629399061203,9.65967178344727,0.534994125366211
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.458578765392303,1.0,0.14729805290699,0.0,1.4657564163208,0.906701743602753,4.65844440460205,1.669,2.17434787750244,3.82044148445129,0.365000009536743,0.0990271121263504,1.35000002384186,484.167297363281,31.9720726013184,0.76736855506897,0.434940248727798,0.300104588270187,0.142857142857143,0.141140714287758,0.203084394335747,1.01769256591797,-0.0619625598192215,0.0724736452102661,0.0,0.0975414738059044,0.293331474065781,0.607373535633087,11.2368860244751,0.399804145097733
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.502701938152313,0.0,0.20497927069664,0.0721687823534012,1.37121951580048,4.93143606185913,3.96540641784668,2.3296,0.0,5.47908926010132,2.93700003623962,0.130218967795372,2.33999991416931,356.748992919922,12.1500825881958,0.864949405193329,3.66837406158447,0.0922131165862083,0.125,0.0,0.294890582561493,1.1924372600447e-09,0.0,1.92086971328997e-10,0.0185185186564922,0.0,0.278832048177719,0.523338437080383,8.29837989807129,0.345179170370102
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.555803835391998,0.0,0.5,0.0,1.6518839597702,26.3144702911377,0.0,0.4161,0.0,2.50187182426453,0.34799998998642,0.333176523447037,1.24000000953674,243.662460327148,16.0168685913086,0.495076507329941,0.0787363573908806,0.166402727365494,0.0,-0.0424556247889996,0.272204846143723,0.223229914903641,0.0,0.110716313123703,0.0,0.0,0.212809130549431,0.810365974903107,3.71501851081848,0.285714119672775
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,0.0,,0.474854648113251,,,6.43187379837036,3.0523,0.338061690330505,3.40983009338379,1.51699995994568,,1.46000003814697,,31.9720726013184,,0.0573123581707478,0.277933925390244,0.176470588235294,0.0941291823983192,,,0.015651723369956,,0.114507332444191,-0.0442486554384232,,,9.89373207092285,
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.374779522418976,0.0,0.465259522199631,0.0,1.30737638473511,8.76993560791016,0.0,-0.5304,0.0,4.27146291732788,-0.367000013589859,0.241393774747849,1.46000003814697,237.047958374023,14.113076210022,0.5457524061203,0.439834237098694,0.0072840116918087,0.333333333333333,-0.00475293956696987,0.178847908973694,0.566922068595886,-0.000451017724117264,0.166609719395638,0.0,0.0,0.240906774997711,0.527751624584198,5.50450658798218,0.404845207929611
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.526159405708313,0.0,0.363095372915268,0.20412415266037,1.54161882400513,7.74248600006104,5.85380077362061,1.5044,0.0,5.66568040847778,0.409000009298325,0.149083182215691,1.78999996185303,301.908508300781,34.9688529968262,0.608439147472382,0.386013686656952,0.160536900162697,0.0,-0.0168144591152668,0.369963467121124,0.0157665833830833,-0.00374627718701959,0.00257976679131389,0.0550550147891045,-0.010968217626214,0.220592573285103,0.548727810382843,8.88063430786133,0.466731607913971
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.447664558887482,0.0,0.238945618271828,0.0,1.30275011062622,3.0077657699585,2.80488777160645,1.9937,0.0,4.92080450057983,0.898000001907349,0.0990718379616737,1.46000003814697,438.745666503906,34.9710578918457,0.699516892433167,1.27260959148407,0.184893444180489,0.727272727272727,0.067335419356823,0.351065188646317,0.977876961231232,0.230953961610794,0.122840777039528,0.0,-0.245941653847694,0.144570529460907,0.473630160093307,8.30350685119629,0.381455332040787
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.436678141355515,0.0,0.300135612487793,0.142258897423744,1.25234770774841,10.6758546829224,6.29469060897827,1.8997,0.0,4.61589288711548,1.51600003242493,0.197282612323761,2.00999999046326,249.147018432617,15.9979438781738,0.892589688301086,1.76491224765778,0.232823744416237,0.181818181818182,0.0606911815702915,0.165720745921135,0.417523056268692,-0.00768641661852598,0.0476605817675591,0.0416666679084301,-0.00368866696953773,0.339964002370834,0.527471125125885,8.52332019805908,0.288198471069336
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,0.457426488399506,0.0,0.272582799196243,0.236435204744339,1.44284343719482,3.53209638595581,9.66111278533936,3.6928,0.0,4.93019866943359,2.33699989318848,0.097555711865425,2.45000004768372,453.759643554688,15.9949197769165,0.788095653057098,0.0474804118275642,0.104167252779007,0.166666666666667,-0.0622194483876228,0.170088425278664,1.17659771442413,-0.00147466454654932,0.0862571820616722,0.0488124862313271,0.0137823270633817,0.307740807533264,0.598395884037018,8.78825092315674,0.387021064758301
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.498882681131363,0.0,0.542313277721405,0.0,1.97650825977325,12.9270191192627,0.0,1.3956,0.0,4.77278184890747,0.833999991416931,0.240013495087624,1.35000002384186,296.643280029297,34.9701538085938,0.627651691436768,0.854330480098724,0.186238631606102,0.5,0.153912678360939,0.216235861182213,0.451100260019302,-0.0687064453959465,0.145255610346794,0.0,0.0152375204488635,0.228881388902664,0.727145254611969,6.16513395309448,0.7504802942276
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.444035589694977,0.0,0.258414387702942,0.0589255653321743,1.20758390426636,10.1559009552002,4.29827976226807,-0.3149,0.0,4.60374212265015,-1.71599996089935,0.230724766850471,1.67999994754791,260.862152099609,15.9949178695679,0.754344582557678,2.91487336158752,0.244296982884407,0.2,0.0139139862731099,0.212848737835884,0.289373338222504,0.0307378731667995,0.040180429816246,0.0124225998297334,-0.128197506070137,0.310228139162064,0.563698053359985,8.39600563049316,0.199850246310234
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.292304009199142,1.0,0.212925404310226,0.22488921880722,1.24837327003479,2.09810042381287,29.4478054046631,4.579,0.0,5.54172658920288,6.34200000762939,0.0467898212373257,4.09999990463257,725.284790039062,15.9949216842651,0.967082679271698,13.3006086349487,0.0761179253458977,0.266666666666667,-0.0517990402877331,0.126888826489449,1.76222217082977,0.134300261735916,0.0639764741063118,0.0573041327297688,-0.0798024237155914,0.356851041316986,0.496205627918243,12.8652935028076,0.459863603115082
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.500000417232513,0.0,0.16666667163372,0.0,1.88402760028839,8.48928165435791,0.0,3.7268,0.0,8.03598403930664,3.88199996948242,0.5,1.01999998092651,304.742858886719,34.9739570617676,0.592920899391174,11.4000768661499,0.357137441635132,0.142857142857143,-0.146240457892418,0.284958332777023,1.01569628715515,0.109680347144604,0.284946382045746,0.0,0.0,0.0725714564323425,0.884060978889465,12.6744661331177,0.49996629357338
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.524204850196838,0.0,0.20823435485363,0.323895931243896,1.34106934070587,0.441576570272446,9.28654956817627,2.5271,0.288675129413605,3.58039736747742,2.20499992370605,0.104883171617985,1.67999994754791,424.626800537109,31.9720726013184,0.87833434343338,0.222689613699913,0.191225305199623,0.176470588235294,0.037061370909214,0.21021443605423,0.794957041740417,-0.0191033855080605,0.0740418061614037,0.114541046321392,0.00737108942121267,0.286807835102081,0.517229914665222,10.1661405563354,0.299634635448456
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.538953304290771,0.0,0.201304972171783,0.350732952356339,1.27005994319916,4.4704065322876,15.0080585479736,1.6824,0.0,5.88872241973877,-0.582000017166138,0.0829052925109863,2.33999991416931,395.355102539062,14.0060987472534,0.759042322635651,5.62258958816528,0.151954084634781,0.0588235294117647,-0.0334786921739578,0.196247175335884,0.0298178177326918,0.0145832905545831,0.00211682007648051,0.0796118155121803,0.00270501663908362,0.351227015256882,0.577564299106598,10.0137023925781,0.153542309999466
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.400000005960464,0.0,0.36738058924675,0.0,1.14698350429535,24.3019962310791,0.0,2.1425,0.0,6.52099990844727,2.41199994087219,0.710292398929596,1.24000000953674,268.721710205078,78.9185180664062,0.487032920122147,3.31604099273682,0.27433830499649,0.0,0.031750425696373,0.381421357393265,0.479520052671432,0.0,0.225765258073807,0.0,0.0,0.0446100309491158,0.343090027570724,9.64176177978516,0.403893411159515
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.427006334066391,0.0,0.445908278226852,0.107038088142872,1.14394283294678,4.63512086868286,4.29827976226807,2.1266,0.0,3.60853624343872,2.23900008201599,0.201315388083458,1.78999996185303,335.7783203125,16.0169315338135,0.82075822353363,0.00968256033957005,0.189124897122383,0.181818181818182,-0.0506919026374817,0.391171395778656,0.214712738990784,-0.027259599417448,0.0310423951596022,0.0237628296017647,0.091019794344902,0.183339655399323,0.500692009925842,7.89644336700439,0.216244518756866
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.441985070705414,0.0,0.413690388202667,0.142258897423744,1.08293700218201,5.13670444488525,4.29827976226807,1.2774,0.0,4.79683923721313,0.564000010490417,0.148024991154671,2.00999999046326,308.921325683594,15.9949169158936,0.819215834140778,0.0852056071162224,0.092901661992073,0.111111111111111,-0.0266305580735207,0.378542900085449,0.0994619578123093,0.0456021428108215,0.0148711642250419,0.027377737686038,-0.0151315554976463,0.20493945479393,0.516623556613922,7.8891978263855,0.124328434467316
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.507164597511292,0.0,0.259614020586014,0.107038088142872,1.29073655605316,7.11995267868042,7.06555128097534,-0.6643,0.0,4.09343147277832,-0.572000026702881,0.230241656303406,1.78999996185303,215.936264038086,15.9982604980469,0.741162598133087,0.244728088378906,0.309630632400513,0.181818181818182,0.0144127625972033,0.210304692387581,0.0185022614896297,0.00728851510211825,0.00221284432336688,0.0277777779847383,0.00552301481366158,0.340611845254898,0.512633383274078,8.10157012939453,0.270938664674759
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.355824142694473,0.0,0.25,0.0,1.16383755207062,23.1472549438477,0.0,2.5529,0.0,6.91758489608765,2.86400008201599,1.0,1.12999999523163,406.88232421875,34.9720077514648,0.632967114448547,12.8493576049805,0.399312883615494,0.0,0.0526669770479202,0.333335429430008,0.813429832458496,0.0,0.333317667245865,0.0,0.0,1.01611385616707e-05,0.38088396191597,10.4394407272339,0.427129507064819
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.687700510025024,0.0,0.5,0.0,1.67101049423218,11.4912214279175,0.0,0.0332,0.0,5.14009809494019,-0.379999995231628,0.093886747956276,1.67999994754791,203.961395263672,15.9977836608887,0.394083887338638,0.0685392394661903,0.0921870470046997,0.0,-0.181732878088951,0.294400840997696,0.60224449634552,0.181732878088951,0.167843416333199,0.0,0.0,0.153316795825958,0.668623089790344,5.4162769317627,0.314686894416809
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,0.480331927537918,0.0,0.186586499214172,0.182469829916954,1.33205807209015,6.39246702194214,19.1938896179199,3.5796,0.0,4.75988578796387,2.46499991416931,0.152121692895889,2.89000010490417,397.189117431641,15.9997510910034,0.753388583660126,0.290520995855331,0.310205578804016,0.0,0.0566688515245914,0.387968778610229,0.946204364299774,-0.0251564923673868,0.0662557631731033,0.0410786978900433,-0.237091109156609,0.15933158993721,0.44772869348526,10.3780612945557,0.403997480869293
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.496960997581482,0.0,0.264956295490265,0.350732952356339,1.33837532997131,5.13477373123169,15.0080585479736,3.8248,0.0,6.11198806762695,1.55599999427795,0.10936301201582,2.33999991416931,433.422637939453,34.970157623291,0.764797151088715,0.576992154121399,0.136612713336945,0.0588235294117647,-0.0431985817849636,0.166093170642853,0.00956003833562136,0.0187403708696365,0.000728258048184216,0.106388509273529,0.00408648420125246,0.3748839199543,0.538832366466522,10.3384552001953,0.302581906318665
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.456547528505325,1.0,0.225942447781563,0.713029801845551,1.41732001304626,0.798546552658081,9.28120708465576,1.6035,1.0,5.57931518554688,1.15900003910065,0.143753379583359,2.23000001907349,367.613891601562,14.0089273452759,0.83293479681015,0.656748175621033,0.109662301838398,0.0,0.0874186158180237,0.188832223415375,1.36918663978577,-0.0502743944525719,0.152370512485504,0.365496009588242,0.00845868326723576,0.244097948074341,0.466217368841171,10.248104095459,0.49455514550209
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.526167094707489,0.0,0.0701382607221603,0.671063303947449,1.5538535118103,0.974943101406097,33.9523429870605,6.2994,0.0,7.11308526992798,6.65000009536743,0.0722237750887871,3.88000011444092,535.3330078125,12.1503047943115,0.793915331363678,12.8235607147217,0.123717434704304,0.0,0.0,0.190948471426964,2.87964758172166e-06,0.0,1.62174202955612e-07,0.20096743106842,0.0,0.356788516044617,0.544027209281921,11.0158023834229,0.483659237623215
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.400000005960464,0.0,0.406662255525589,0.0,1.37104856967926,26.8186893463135,0.0,2.2986,0.0,7.10049629211426,2.75,0.706184029579163,1.24000000953674,236.634582519531,78.91943359375,0.515992939472198,4.09981489181519,0.259139686822891,0.0,0.0278795715421438,0.362182378768921,0.523763537406921,0.0,0.240091681480408,0.0,0.0,0.0482944510877132,0.552301347255707,10.7978801727295,0.418747276067734
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.535361468791962,0.0,0.22842188179493,0.462436646223068,1.30670952796936,8.20955753326416,16.0331611633301,1.8732,0.0,5.49807024002075,0.206000000238419,0.138346612453461,2.55999994277954,331.322967529297,15.9979286193848,0.794486939907074,0.137344360351562,0.252414166927338,0.0,0.021934911608696,0.284747153520584,3.78351046492753e-06,-0.104478187859058,3.42347561854695e-07,0.116054050624371,-0.156254231929779,0.286439388990402,0.541985213756561,10.1118154525757,0.22936287522316
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.391931653022766,0.0,0.363286316394806,0.0,1.52551221847534,14.9809808731079,0.0,0.074,0.0,3.66973209381104,0.667999982833862,0.227760478854179,1.24000000953674,152.293258666992,15.9982585906982,0.745191693305969,0.090600997209549,0.171854048967361,0.2,-0.0260395612567663,0.117234393954277,1.41550253829337e-06,0.114162385463715,2.56254907071707e-07,0.0,-0.0905358642339706,0.412073999643326,0.645650744438171,5.16938781738281,0.487929850816727
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.37319353222847,2.0,0.235096111893654,0.19245009124279,1.41841232776642,6.54332399368286,15.6241292953491,3.2348,0.0,6.01162242889404,2.47399997711182,0.147186368703842,3.0,554.463439941406,14.0095205307007,0.862822711467743,3.42990398406982,0.0691192895174026,0.19047619047619,0.0172865353524685,0.122354030609131,1.29934942722321,0.0107605876401067,0.0618788823485374,0.0526229776442051,-0.00618466874584556,0.361825317144394,0.597665905952454,10.0454006195068,0.447552919387817
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%29,0.385739237070084,0.0,0.319197446107864,0.117851130664349,1.21941387653351,9.68125534057617,6.74402570724487,2.6932,0.0,4.70232963562012,1.36000001430511,0.200870364904404,2.23000001907349,354.085021972656,15.9982614517212,0.842608034610748,0.40538689494133,0.161129385232925,0.230769230769231,0.00628252327442169,0.0871206000447273,0.444171845912933,-0.00526176439598203,0.0313366018235683,0.0237628296017647,-0.0343243405222893,0.411157101392746,0.539439141750336,8.43958759307861,0.294235527515411
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.515999555587769,0.0,0.255763560533524,0.691662490367889,1.3016402721405,9.0620288848877,10.8581981658936,2.4371,0.0,5.6653847694397,0.953999996185303,0.164105772972107,2.45000004768372,417.839630126953,14.0050926208496,0.583987653255463,0.208666235208511,0.0990799516439438,0.0,0.000202594863367267,0.358363717794418,1.16906809806824,-0.0541762560606003,0.135386794805527,0.286269396543503,0.0489830821752548,0.129687115550041,0.460353046655655,10.7663288116455,0.325287699699402
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.473185479640961,1.0,0.338021546602249,0.0,1.53722357749939,15.4312305450439,0.0,-0.2715,0.0,3.55987143516541,-0.848999977111816,0.241918325424194,1.57000005245209,230.761276245117,16.0059261322021,0.728318989276886,2.32349038124084,0.280901163816452,0.5,0.0497499071061611,0.190252259373665,0.618277728557587,-0.013542870990932,0.114524766802788,0.0,-0.00483899237588048,0.271417230367661,0.574243426322937,6.94813776016235,0.489794731140137
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.498917549848557,0.0,0.185972943902016,0.385379761457443,1.39829409122467,1.73718571662903,6.47436809539795,1.677,0.28571429848671,3.38434267044067,2.11700010299683,0.152077406644821,1.46000003814697,357.965667724609,15.9979305267334,0.817261099815369,0.00281961006112397,0.278198599815369,0.176470588235294,0.0150659997016191,0.15536330640316,0.475355416536331,0.0737346485257149,0.0378431752324104,0.0508730337023735,-0.0975982919335365,0.355095148086548,0.593511879444122,8.48798274993896,0.305864721536636
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.495234131813049,,0.51353257894516,0.16666667163372,1.25117433071136,10.9352178573608,5.65685415267944,1.9222,0.0,5.52943229675293,0.901000022888184,0.210716232657433,1.89999997615814,328.918426513672,34.9688529968262,0.606096148490906,0.33108514547348,0.111129604279995,0.0,-0.00201437715440989,0.353258341550827,0.00871196575462818,-0.0010634494246915,0.00166071439161897,0.0475345477461815,-0.0180799681693316,0.23381070792675,0.476970613002777,8.33563137054443,0.278969526290894
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,,0.0,0.311814188957214,0.226860836148262,,10.887020111084,11.0896501541138,1.6368,0.0,4.66960048675537,0.88400000333786,0.210690677165985,1.78999996185303,395.637847900391,34.9688529968262,,0.989826023578644,0.268666207790375,0.227272727272727,-0.0184305366128683,,,-0.0321527756750584,,0.0764097943902016,0.1481923609972,,,12.252366065979,
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.505952417850494,0.0,0.221474170684814,0.302046418190002,1.29984271526337,4.03038549423218,12.8350505828857,3.1476,0.0,4.72460412979126,1.78699994087219,0.139373287558556,2.55999994277954,468.088775634766,16.0060291290283,0.747806251049042,0.667325615882874,0.282760590314865,0.142857142857143,-0.0912425741553307,0.216037333011627,0.993167042732239,0.0260024257004261,0.0624799281358719,0.0709469616413116,0.0210224129259586,0.291112065315247,0.488766133785248,9.48136520385742,0.305124133825302
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.43487685918808,0.0,0.357497870922089,0.0721687823534012,1.28494572639465,11.9119262695312,3.58146524429321,1.9899,0.0,4.56401824951172,1.87300002574921,0.225571036338806,2.00999999046326,327.975891113281,15.9949178695679,0.735555350780487,0.215760245919228,0.151159688830376,0.181818181818182,-0.0293505787849426,0.18442939221859,0.652877926826477,0.0172431971877813,0.0749068483710289,0.0160375069826841,-0.0010138739598915,0.305497825145721,0.597582757472992,8.34313201904297,0.252486079931259
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.49421289563179,0.0,0.359306991100311,0.0,1.51857674121857,26.5131645202637,0.0,2.0202,0.0,5.28791189193726,1.94000005722046,0.142974570393562,1.67999994754791,299.325897216797,34.9701538085938,0.693940103054047,3.91881608963013,0.110591277480125,0.4,-3.27980269503314e-05,0.155772283673286,0.391965299844742,0.0264205373823643,0.0813966244459152,0.0,-0.0490519925951958,0.322123318910599,0.61179506778717,7.25531339645386,0.412568718194962
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.520140469074249,,0.254671931266785,0.0589255653321743,1.20382821559906,11.4956359863281,3.04182171821594,2.118,0.0,3.49059367179871,2.89400005340576,0.254047274589539,1.78999996185303,330.674713134766,15.9959182739258,0.563629269599915,0.00217155995778739,0.248806267976761,0.111111111111111,-0.0163359250873327,0.3630530834198,2.33778246183647e-06,-0.0120759401470423,4.43695398644195e-07,0.0143443830311298,-0.000895114382728934,0.227709844708443,0.513671875,7.38454151153564,0.170015797019005
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.438623189926147,,0.46854367852211,0.222222223877907,1.32296979427338,13.1701259613037,5.11154460906982,3.3524,0.0,5.6944317817688,2.46600008010864,0.286295801401138,1.67999994754791,320.834716796875,34.9710578918457,0.565333485603333,3.78847289085388,0.150100141763687,0.0,-0.0557856149971485,0.427786469459534,6.18614626191061e-09,-0.0263081453740597,1.15544263046274e-09,0.0801852867007256,0.000335392367560416,0.17916014790535,0.470818251371384,9.41702556610107,0.413528382778168
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.666666686534882,0.0,0.25,0.0,2.21223258972168,16.0765762329102,0.0,3.0682,0.0,6.75458335876465,3.02600002288818,0.5,1.24000000953674,258.532135009766,34.9720077514648,0.594177007675171,5.89906930923462,0.246189966797829,0.0,-0.0672608613967896,0.431940317153931,4.73488248609044e-10,0.0448405742645264,1.52579782142226e-10,0.0,0.0,0.176044747233391,0.783337414264679,9.79723739624023,0.762228667736053
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.466667264699936,0.0,0.780284762382507,0.0,1.28265225887299,23.3549251556396,0.0,0.7772,0.0,4.57643604278564,0.800999999046326,0.421008199453354,1.78999996185303,289.972564697266,15.9979419708252,0.981486797332764,0.328672885894775,0.0826524198055267,0.0,-0.0193052291870117,0.379644095897675,0.817429065704346,0.0,0.224292248487473,0.0,0.0,0.0470477379858494,0.478702872991562,6.86031246185303,0.337282091379166
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.494719505310059,0.0,0.224032878875732,0.611966192722321,1.4001270532608,3.55377244949341,8.66465663909912,2.2551,0.0,4.24156522750854,2.25799989700317,0.198114201426506,2.33999991416931,518.601806640625,34.9698524475098,0.860375463962555,3.99240350723267,0.361884593963623,0.210526315789474,-0.156778424978256,0.127522051334381,1.05864787101746,0.15294186770916,0.0765315592288971,0.332137167453766,0.00575218442827463,0.346959799528122,0.599315762519836,10.2970247268677,0.306091755628586
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.519117474555969,0.0,0.542436063289642,0.0,1.37436151504517,18.6456928253174,1.41421353816986,-0.0667,0.0,3.26224732398987,-0.138999998569489,0.454169511795044,1.57000005245209,186.669342041016,15.9977836608887,0.536478757858276,0.00199808995239437,0.263769000768661,0.0,0.0507485680282116,0.325882494449615,0.35489821434021,-0.0431030578911304,0.137933522462845,0.0,0.0,0.152137994766235,0.410872399806976,5.23300647735596,0.44437164068222
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.485329538583755,0.0,0.288775503635406,0.0,1.28642296791077,16.4829616546631,0.5,-0.7827,0.0,4.82612133026123,0.347000002861023,0.196890890598297,1.24000000953674,232.601226806641,14.1031160354614,0.610322535037994,0.782163381576538,0.159928798675537,0.0,0.0580769814550877,0.318571895360947,0.238547280430794,-0.0119623141363263,0.0637283846735954,0.0,0.0,0.213274791836739,0.465755730867386,6.59975957870483,0.335337728261948
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.501626789569855,1.0,0.259790331125259,0.0,1.49862682819366,5.53410339355469,2.78708958625793,4.2774,0.0,6.16656970977783,3.44000005722046,0.25451523065567,2.00999999046326,525.904602050781,34.970157623291,0.835291862487793,2.96252942085266,0.262023746967316,0.428571428571429,0.102736130356789,0.236957862973213,1.40815460681915,-0.0442922785878181,0.126658529043198,0.0,-0.0499658472836018,0.227287709712982,0.493287116289139,10.958890914917,0.503712952136993
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.48500195145607,0.0,0.171673163771629,0.348461717367172,1.53234457969666,2.81120753288269,10.0409135818481,1.7543,0.0,4.30402994155884,1.17999994754791,0.139542371034622,2.23000001907349,491.419342041016,34.9688529968262,0.794741094112396,6.3529200553894,0.269032299518585,0.181818181818182,0.112469278275967,0.256482988595963,1.38446450233459,-0.148052766919136,0.087375819683075,0.141539007425308,0.0131403030827641,0.242105886340141,0.605914235115051,11.4962892532349,0.441428363323212
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.341730266809464,1.0,0.254213362932205,0.102062076330185,1.16457617282867,0.0,8.09352588653564,1.5062,0.16666667163372,5.64162874221802,0.94599997997284,0.0930694490671158,3.0,551.811157226562,15.9949197769165,0.764633178710938,1.20231223106384,0.132808655500412,0.285714285714286,-0.10517455637455,0.336186587810516,1.72521185874939,0.245501697063446,0.130093887448311,0.0284601077437401,-0.151039093732834,0.150289639830589,0.4431531727314,11.7221927642822,0.379692733287811
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.472223252058029,0.0,0.489779651165009,0.0721687823534012,1.15697968006134,13.2856111526489,3.49413561820984,1.8204,0.0,5.51820087432861,0.377000004053116,0.155686259269714,1.89999997615814,340.696411132812,34.9693794250488,0.795129299163818,0.0777852088212967,0.117882013320923,0.125,0.0126920975744724,0.283414274454117,0.229727327823639,-0.046887319535017,0.0442223772406578,0.0175682101398706,0.050220463424921,0.254272520542145,0.553927481174469,8.31212997436523,0.130828961730003
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.510657250881195,0.0,0.243494555354118,0.232307806611061,1.29610908031464,7.17715406417847,2.22550916671753,1.9203,0.721124768257141,3.9799542427063,1.09899997711182,0.160020217299461,1.24000000953674,327.735382080078,31.9720726013184,0.932992994785309,0.357603996992111,0.228400766849518,0.285714285714286,0.154275611042976,0.224751025438309,0.536984503269196,-0.178969472646713,0.0533802472054958,0.0663094148039818,0.152727723121643,0.291401535272598,0.476131021976471,10.1447868347168,0.309320777654648
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.413063883781433,0.0,0.33808359503746,0.222222223877907,1.32904052734375,12.9246845245361,5.11154460906982,2.1578,0.0,5.96430492401123,0.986000001430511,0.138910114765167,1.67999994754791,325.166076660156,34.9701538085938,0.514312207698822,0.0638067573308945,0.139045834541321,0.0,-0.0277064293622971,0.311918139457703,0.0136338351294398,-0.0334263518452644,0.00209958082996309,0.0713018178939819,0.0158081334084272,0.264486700296402,0.537618458271027,9.51022052764893,0.378358215093613
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.528586685657501,0.0,0.202907934784889,0.203614637255669,1.23880040645599,1.62378311157227,12.5101585388184,3.139,0.0,4.8484673500061,3.10800004005432,0.194654867053032,2.89000010490417,489.030456542969,15.9959239959717,0.827004849910736,2.58309173583984,0.295127302408218,0.25,0.101118817925453,0.126646891236305,0.0698003470897675,-0.101462237536907,0.00319955265149474,0.0484449155628681,0.0606726258993149,0.402615159749985,0.609130918979645,9.11202049255371,0.101082734763622
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.492005884647369,0.0,0.1916214376688,0.563661098480225,1.3062025308609,7.41628170013428,15.7143325805664,3.3698,0.0,3.88489055633545,4.86499977111816,0.196880087256432,2.45000004768372,461.004943847656,15.995922088623,0.723794162273407,0.00611524004489183,0.162112727761269,0.0588235294117647,-0.0196422412991524,0.399839133024216,0.373649597167969,-0.00350326765328646,0.0437401346862316,0.219811335206032,-0.00234738457947969,0.167315542697906,0.493290424346924,10.2320804595947,0.320906192064285
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.437378704547882,1.0,0.206955119967461,0.300349175930023,1.53925764560699,3.34770512580872,0.81649661064148,2.172,1.0,5.21768760681152,1.46399998664856,0.162674844264984,1.01999998092651,466.980865478516,31.9742698669434,0.76536762714386,5.2399787902832,0.309434205293655,0.375,0.404795527458191,0.187391117215157,1.66283977031708,-0.377963572740555,0.119144544005394,0.159559890627861,0.273106426000595,0.270098239183426,0.600787818431854,11.3674831390381,0.501091122627258
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InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.479999959468842,0.0,0.186916083097458,0.0,1.39550340175629,0.888967394828796,0.0,4.5446,0.0,3.51460242271423,3.35999989509583,0.299379050731659,2.23000001907349,536.801330566406,30.973762512207,0.819379687309265,2.68304395675659,0.453915268182755,0.75,0.583196222782135,0.238243371248245,1.25250947475433,-0.310027956962585,0.0694835484027863,0.0,-0.000262431451119483,0.269204825162888,0.519364058971405,6.56926965713501,0.396139442920685
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.522722363471985,0.0,0.354353904724121,0.282117545604706,1.22188186645508,7.23567485809326,8.44211196899414,1.5382,0.0,4.12385606765747,0.76800000667572,0.340491086244583,2.23000001907349,256.529663085938,15.9977855682373,0.860635697841644,0.588442385196686,0.266850382089615,0.0,0.0529459789395332,0.296813607215881,0.225014179944992,-0.0294161457568407,0.0332370921969414,0.0708615332841873,-0.00431009288877249,0.252461969852448,0.570054054260254,8.57438373565674,0.129105433821678
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.568796634674072,0.0,0.241906017065048,0.184195280075073,1.48909020423889,7.00632524490356,9.3907413482666,-0.1391,0.0,3.89729380607605,0.888000011444092,0.191587507724762,2.00999999046326,169.043045043945,15.9979238510132,0.731381952762604,0.0411684103310108,0.283392518758774,0.153846153846154,-0.0491743870079517,0.215796753764153,0.832453846931458,0.0268169119954109,0.095844991505146,0.0354054644703865,0.0216596145182848,0.266268700361252,0.604943990707397,8.88825702667236,0.315349638462067
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.564611792564392,0.0,0.413182497024536,0.0,1.33783268928528,4.94070672988892,1.0,-0.3602,0.0,6.56010770797729,0.122000001370907,0.206047922372818,1.46000003814697,248.227996826172,31.972677230835,0.734724938869476,0.123763240873814,0.174878552556038,0.0,0.0383092723786831,0.284566789865494,0.276428073644638,-0.00447946460917592,0.0656647533178329,0.0,0.0,0.237326338887215,0.415079712867737,8.60701370239258,0.358141154050827
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.496343612670898,0.0,0.32166463136673,0.16666667163372,1.47454833984375,11.5607318878174,2.14913988113403,-0.1122,0.0,4.31948900222778,-0.90200001001358,0.249284565448761,1.46000003814697,122.343696594238,15.9959182739258,0.46042075753212,1.01203596591949,0.312512814998627,0.0,0.204133242368698,0.403429180383682,1.34166429077709e-08,-0.158524662256241,2.81126188994563e-09,0.01490711979568,0.0489036701619625,0.197428122162819,0.504581034183502,6.41464805603027,0.473623663187027
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.490345537662506,0.0,0.469850182533264,0.222222223877907,1.26851058006287,7.70789432525635,5.11154460906982,2.194,0.0,6.11449337005615,1.28900003433228,0.193095520138741,2.33999991416931,333.365173339844,14.0030784606934,0.470836490392685,2.38980674743652,0.106902748346329,0.0,0.00457697361707687,0.442260563373566,0.212383285164833,-0.00885003712028265,0.0264298282563686,0.0745281279087067,0.00672930618748069,0.148482203483582,0.49818617105484,8.74811363220215,0.279978841543198
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%2C1-2H3,0.375478267669678,0.0,0.248343825340271,0.286596477031708,1.30713403224945,4.73153591156006,15.9827899932861,3.4564,0.0,4.87375020980835,2.06800007820129,0.0884008780121803,2.89000010490417,527.676391601562,15.9959239959717,0.679705321788788,0.475410252809525,0.102096647024155,0.2,0.00921253487467766,0.268588542938232,1.793177485466,-0.00545046851038933,0.130086913704872,0.0656057596206665,-0.0432386286556721,0.200993403792381,0.481361627578735,9.92890167236328,0.450294077396393
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.516142010688782,0.0,0.236165687441826,0.445511013269424,1.34799027442932,6.94869804382324,15.9953508377075,2.3526,0.0,5.59734344482422,0.479000002145767,0.153319329023361,2.77999997138977,384.092041015625,15.9959230422974,0.765784978866577,0.557262241840363,0.19644983112812,0.0,0.00300748273730278,0.219509214162827,0.20234315097332,-0.0419346615672112,0.0158297754824162,0.129106134176254,-0.118898771703243,0.323495775461197,0.549610257148743,10.663480758667,0.282237976789474
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.552836298942566,0.0,0.361522018909454,0.0,1.42103254795074,8.30865955352783,0.0,0.1065,0.0,4.55999565124512,1.02999997138977,0.390266239643097,1.12999999523163,183.36848449707,34.9710578918457,0.705563247203827,2.09786248207092,0.3779536485672,0.166666666666667,-0.186636686325073,0.248667925596237,0.509002149105072,0.127018436789513,0.148811712861061,0.0,0.0,0.201890274882317,0.618196785449982,10.1373453140259,0.249999523162842
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.400884121656418,0.0,0.198703557252884,0.394337564706802,1.22373473644257,4.30144262313843,27.5189113616943,3.7987,0.0,5.68897008895874,1.83599996566772,0.122992366552353,3.22000002861023,517.054931640625,14.0051031112671,0.840456485748291,0.511797189712524,0.102252848446369,0.0833333333333333,-0.0105001097545028,0.435199052095413,1.23724496364594,-0.000790099904406816,0.0763059481978416,0.087630569934845,6.42779696136131e-06,0.116371244192123,0.468179106712341,12.5848503112793,0.354671537876129
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,0.571414351463318,0.0,0.274389863014221,1.06862235069275,1.52576756477356,3.46174025535583,21.3989067077637,3.6366,0.0,4.69311857223511,2.48000001907349,0.154402643442154,3.44000005722046,567.256652832031,15.995924949646,0.917938351631165,1.01848459243774,0.13733471930027,0.0,-0.0598264448344707,0.18258236348629,1.25207507610321,0.00350976292975247,0.0923905074596405,0.756417214870453,0.0169827360659838,0.293770343065262,0.482241421937943,12.049786567688,0.472111850976944
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.390039324760437,0.0,0.0701452046632767,0.787201344966888,1.1603661775589,1.43583297729492,39.8838005065918,8.5472,0.0,5.68001699447632,1.7610000371933,0.0689190328121185,3.22000002861023,975.701110839844,31.9730758666992,0.945736169815063,3.56492161750793,0.298490583896637,0.157894736842105,-0.092287115752697,0.0804443135857582,0.273743450641632,-0.193650022149086,0.00349796004593372,0.211281001567841,-0.0661605224013329,0.437043309211731,0.547856092453003,12.9514112472534,0.222470730543137
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.544398069381714,0.0,0.425365328788757,0.0,1.43629348278046,17.614429473877,0.0,-0.1403,0.0,4.43042087554932,-0.00899999961256981,0.2207190990448,1.57000005245209,313.351043701172,14.1130771636963,0.903991639614105,1.54008102416992,0.00988201703876257,0.5,-0.00440430734306574,0.140045076608658,0.343146830797195,-0.000597664329688996,0.068588100373745,0.0,-3.22642299579456e-05,0.343525111675262,0.533013105392456,6.13325881958008,0.358882278203964
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.548338115215302,0.0,0.135082826018333,0.32819864153862,1.57145118713379,2.53132963180542,16.0254917144775,1.5463,0.0,4.3900671005249,0.386000007390976,0.121322743594646,2.33999991416931,450.681854248047,31.9720726013184,0.651632845401764,1.55975115299225,0.294418752193451,0.2,0.112113937735558,0.303985953330994,1.28869903087616,-0.258172333240509,0.0710484832525253,0.0830052196979523,0.0262050144374371,0.218724176287651,0.59675395488739,11.6217594146729,0.426359057426453
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.494576841592789,0.0,0.297167658805847,0.301472395658493,1.46109187602997,8.20064449310303,9.72190475463867,1.6347,0.0,5.37238645553589,0.847000002861023,0.163438007235527,2.23000001907349,315.099670410156,15.996922492981,0.819725036621094,0.0433888882398605,0.207053765654564,0.142857142857143,0.0828628167510033,0.186269327998161,0.869918465614319,0.0217187218368053,0.0928386524319649,0.061677772551775,-0.0648484751582146,0.290669023990631,0.560462713241577,9.04888343811035,0.406052380800247
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.473588973283768,0.0,0.280671060085297,0.117851130664349,1.49159455299377,4.39625644683838,7.88308000564575,3.1124,0.0,4.93975114822388,0.955999970436096,0.116886273026466,2.11999988555908,463.366424560547,34.970157623291,0.874796390533447,3.26019144058228,0.184729650616646,0.428571428571429,0.169556260108948,0.114118330180645,1.09180676937103,-0.0369979292154312,0.0913077592849731,0.039283711463213,0.00108274864032865,0.345930427312851,0.574350357055664,8.55247211456299,0.44365519285202
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.522753715515137,0.0,0.491586685180664,0.0,1.40470170974731,34.1819496154785,1.0,2.1489,0.0,5.41268491744995,1.71300005912781,0.290856301784515,1.78999996185303,344.598419189453,34.9693794250488,0.755682706832886,3.42509055137634,0.0883190557360649,0.0,0.00947097409516573,0.426768273115158,0.261908501386642,-0.00710728205740452,0.0698222741484642,0.0,0.0,0.127557083964348,0.548615276813507,7.406005859375,0.333332747220993
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.799133241176605,0.0,0.5,0.0,1.70617508888245,40.5910453796387,0.0,1.7762,0.0,6.54528713226318,2.41599988937378,0.168603703379631,1.46000003814697,251.531295776367,78.91943359375,0.653962552547455,3.24288058280945,0.0982715487480164,0.333333333333333,-0.0331796258687973,0.302652031183243,0.400547921657562,0.0165898129343987,0.153468176722527,0.0,0.0,0.157909855246544,0.407041698694229,8.54524803161621,0.500000059604645
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.45148491859436,0.0,0.364396899938583,0.0,1.44088900089264,12.0739212036133,0.0,0.6399,0.0,4.54934692382812,1.12899994850159,0.189083307981491,1.78999996185303,330.686889648438,14.1130790710449,0.746301293373108,3.30148911476135,0.0101735107600689,0.666666666666667,-0.0044085425324738,0.130870893597603,0.668951213359833,-0.000586994865443558,0.0930412784218788,0.0,-3.65888299711514e-05,0.332065880298615,0.557514369487762,6.8876428604126,0.431889712810516
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,0.514475226402283,0.0,0.125847011804581,0.156742617487907,1.4938999414444,5.48348951339722,0.0,4.8951,0.0,4.04108572006226,4.47599983215332,0.136591956019402,1.78999996185303,512.183044433594,15.9999418258667,0.739954590797424,7.29216003417969,0.171808674931526,0.19047619047619,0.0355513580143452,0.356153905391693,0.940787076950073,0.0405692979693413,0.0869796052575111,0.0600256361067295,-0.225870013237,0.167649865150452,0.567709624767303,11.2567577362061,0.411715090274811
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.523446261882782,,0.16666667163372,0.0,1.63460409641266,2.26430296897888,0.0,1.6866,0.0,6.09337520599365,2.08200001716614,0.16666667163372,2.11999988555908,259.056243896484,12.1500539779663,0.282414197921753,1.96953153610229,0.0882962495088577,0.0,0.0,0.499992787837982,6.82398582085852e-10,0.0,1.68189420723941e-10,0.0,0.0,0.125005409121513,0.523455679416656,6.39342927932739,0.58770215511322
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.464689671993256,0.0,0.16666667163372,0.222222223877907,1.22378742694855,8.7852897644043,0.0,3.6444,0.0,7.54407739639282,3.83400011062622,0.108260042965412,1.46000003814697,374.563720703125,34.9739570617676,0.532800793647766,17.3339004516602,0.146525427699089,0.0,-0.149364098906517,0.396150320768356,0.903157353401184,-0.0746820494532585,0.173174008727074,0.251976311206818,-3.46944695195361e-18,0.0730067640542984,0.410210639238358,11.6940746307373,0.348887145519257
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.481038510799408,0.0,0.377007991075516,0.20412415266037,1.16080796718597,7.97252988815308,5.85380077362061,1.1594,0.0,5.62202215194702,0.0130000002682209,0.154730126261711,2.00999999046326,293.494750976562,14.0092802047729,0.531940639019012,0.295500963926315,0.0511917434632778,0.0,0.000478020549053326,0.324738591909409,0.0972991585731506,-0.0151079334318638,0.014116233214736,0.0518340393900871,0.0118729267269373,0.245858877897263,0.536178410053253,8.23973178863525,0.143591016530991
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,0.36934819817543,0.0,0.212721720337868,0.310301214456558,1.2365003824234,4.89492321014404,11.2608127593994,5.3212,0.0,5.14809465408325,4.09899997711182,0.107027642428875,3.0,564.141540527344,31.9720726013184,0.88454931974411,4.4584321975708,0.206122294068336,0.434782608695652,0.0437207035720348,0.328084290027618,1.37550711631775,-0.000599027262069285,0.0874073803424835,0.0647992268204689,0.00975646916776896,0.188381254673004,0.461363345384598,11.5755014419556,0.40578880906105
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.381510734558105,0.0,0.363657981157303,0.190371423959732,1.23170804977417,6.67271089553833,11.3998241424561,2.9358,0.0,6.19622468948364,2.16000008583069,0.149490654468536,2.67000007629395,382.5244140625,14.003080368042,0.725857973098755,1.48571717739105,0.0924354642629623,0.0714285714285714,-0.00231678085401654,0.190794363617897,0.930022895336151,-0.000261752778897062,0.0993565022945404,0.0459639020264149,-1.1171975529578e-05,0.282386839389801,0.523831725120544,9.94457149505615,0.32636559009552
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,0.499193459749222,1.0,0.0887326970696449,0.494111806154251,1.28663063049316,2.77970695495605,25.1398105621338,-0.436299999999997,0.907166600227356,4.74484443664551,-0.224000006914139,0.052032433450222,2.55999994277954,538.978210449219,34.969856262207,0.836396872997284,0.0596336387097836,0.23073610663414,0.1,-0.299022048711777,0.291268318891525,2.96167469024658,0.440170526504517,0.151955053210258,0.307199597358704,-0.359921753406525,0.167582467198372,0.395237952470779,11.9616804122925,0.39219918847084
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,,0.0,,0.435857951641083,,,5.69378614425659,2.2471,0.200000002980232,3.41176962852478,1.60199999809265,,1.46000003814697,,31.9720726013184,,0.154370412230492,0.277895539999008,0.133333333333333,-0.0371492840349674,,,0.132507562637329,,0.137766435742378,-0.112590871751308,,,9.9207592010498,
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,0.509067237377167,0.0,0.13845020532608,1.14778995513916,1.4411735534668,0.14194455742836,22.0230903625488,2.73910000000001,0.0,5.33646059036255,1.95899999141693,0.0744908526539803,3.76999998092651,563.289733886719,15.9999551773071,0.807186305522919,0.57623279094696,0.159445747733116,0.138888888888889,-0.105167910456657,0.291894376277924,1.96844530105591,0.0957601815462112,0.0982768461108208,0.815297961235046,-0.180048167705536,0.207371592521667,0.491904228925705,13.0476455688477,0.440202116966248
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%2C1-3H3,0.339116960763931,0.0,0.223976761102676,0.23848395049572,1.29557704925537,1.21193480491638,14.4015293121338,4.3374,0.0,4.57387161254883,2.96399998664856,0.199655324220657,2.89000010490417,549.882019042969,34.9688529968262,0.953983008861542,7.77684783935547,0.293601423501968,0.227272727272727,-0.0653489530086517,0.13139645755291,1.4884774684906,0.163060948252678,0.0844996646046638,0.0706150457262993,-0.078241765499115,0.338077902793884,0.537234485149384,9.79938983917236,0.419225573539734
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.522187173366547,0.0,0.293559193611145,0.0,1.51646769046783,6.96095895767212,0.0,1.3584,0.0,4.8872218132019,1.9559999704361,0.181896656751633,1.89999997615814,256.701690673828,12.2100191116333,0.489666193723679,2.00222492218018,0.12646709382534,0.333333333333333,0.0,0.302358984947205,0.0533311441540718,0.0,0.0151592334732413,0.0,0.0,0.261861324310303,0.546173214912415,5.9972972869873,0.448107242584229
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.507135510444641,0.0,0.236823976039886,0.422030478715897,1.40796947479248,9.55692577362061,15.9953508377075,3.2018,0.0,4.09287118911743,3.65100002288818,0.161840945482254,2.55999994277954,473.761840820312,15.9979314804077,0.733690202236176,0.00459684012457728,0.228846684098244,0.0454545454545455,0.0117470845580101,0.225652575492859,0.362827092409134,-0.0187786258757114,0.0284130647778511,0.12639494240284,-0.213257566094398,0.309450775384903,0.553902566432953,10.7168750762939,0.346931368112564
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.537092626094818,0.0,0.123182572424412,0.235702261328697,1.56556057929993,1.64641845226288,8.59655952453613,2.8398,0.0,6.89796876907349,3.22399997711182,0.125589475035667,2.55999994277954,346.175689697266,12.1501121520996,0.846294403076172,3.7939248085022,0.115228086709976,0.0,0.0,0.340376764535904,1.89990245758054e-08,0.0,2.77761480482752e-09,0.0641500279307365,0.0,0.244717419147491,0.54245513677597,8.88276863098145,0.486012816429138
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,0.392027765512466,0.0,0.148823067545891,2.99700427055359,1.30303025245667,4.00520467758179,11.5696105957031,-0.0698999999999971,0.0,4.98200368881226,-1.05200004577637,0.0803022682666779,3.0,376.941680908203,16.0066509246826,0.733243823051453,1.21682965755463,0.269551128149033,0.0344827586206897,-0.146707057952881,0.338004797697067,1.96520626544952,0.0356549620628357,0.144339442253113,1.66323065757751,-0.0453006103634834,0.138241812586784,0.505303263664246,13.2456035614014,0.405699223279953
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.353635787963867,1.0,0.322016716003418,0.0,1.29804992675781,5.21629667282104,0.0,1.7623,0.0,5.15499305725098,1.31500005722046,0.164783552289009,2.11999988555908,389.179260253906,14.0040817260742,0.862501442432404,2.58727216720581,0.0502981953322887,0.666666666666667,-0.00540859717875719,0.188743650913239,0.808334946632385,0.0014878319343552,0.0781966373324394,0.0,0.000510912039317191,0.299794793128967,0.508279800415039,8.05663394927979,0.436134308576584
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.52996438741684,1.0,0.384911775588989,0.0,1.5301765203476,17.6485786437988,0.0,-1.0517,0.0,3.32037377357483,-1.62999999523163,0.275110989809036,1.35000002384186,203.989273071289,16.0059242248535,0.91855525970459,1.43256962299347,0.280659526586533,0.25,0.0570457205176353,0.391211211681366,0.264892220497131,-0.023993007838726,0.0790164470672607,0.0,0.0,0.14732925593853,0.670615196228027,6.00500297546387,0.329596936702728
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.512589752674103,0.0,0.212946712970734,0.256364077329636,1.41004157066345,3.86342787742615,7.89757919311523,2.4918,0.0,5.40272903442383,1.38499999046326,0.127654105424881,2.11999988555908,432.953094482422,14.0094022750854,0.83523541688919,0.306251555681229,0.112328507006168,0.117647058823529,-0.0625165328383446,0.161461070179939,0.895008087158203,-0.0144907310605049,0.0660733282566071,0.0778678804636002,0.0242915917187929,0.329349189996719,0.552019000053406,9.29199504852295,0.345432817935944
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,0.371570944786072,0.0,0.296468198299408,0.175366476178169,1.20173704624176,10.09792137146,7.49349641799927,3.7098,0.0,5.05009889602661,2.78099989891052,0.188881888985634,2.33999991416931,416.575347900391,34.970157623291,0.594486236572266,10.3851509094238,0.169000819325447,0.125,0.0543715469539165,0.214541181921959,1.55315864086151,-0.0209574215114117,0.160688877105713,0.0665826052427292,-0.108340352773666,0.218577459454536,0.515207767486572,10.1191663742065,0.314958333969116
InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,0.34502175450325,0.0,0.272296249866486,0.135508760809898,1.17987644672394,8.35179901123047,7.18844223022461,3.1246,0.25,3.77548861503601,2.49499988555908,0.17135551571846,1.89999997615814,489.317260742188,16.0169982910156,0.826525628566742,0.00644809007644653,0.191392838954926,0.25,-0.0384424291551113,0.137348771095276,0.433209031820297,-0.0667934566736221,0.0302734114229679,0.0313375033438206,0.0453846454620361,0.374283373355865,0.508072257041931,8.71534633636475,0.326782375574112
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.488723665475845,1.0,0.216754674911499,0.107038088142872,1.57925724983215,10.6297807693481,10.6466913223267,2.0432,0.0,3.77535319328308,3.21099996566772,0.169248566031456,2.45000004768372,459.8642578125,34.970157623291,0.825741112232208,3.52913784980774,0.258930623531342,0.473684210526316,-0.0904469639062881,0.138064563274384,0.773686528205872,0.125722497701645,0.0440168380737305,0.0320644564926624,-0.0274673625826836,0.363438963890076,0.60294896364212,10.3081569671631,0.487584680318832
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.468856483697891,0.0,0.339970588684082,0.0721687823534012,1.15200960636139,23.7192344665527,3.96540641784668,2.4254,0.0,5.55999898910522,1.86699998378754,0.149595350027084,2.11999988555908,356.012359619141,34.9693794250488,0.591533064842224,3.85611772537231,0.116603851318359,0.125,-0.00094050879124552,0.31623438000679,0.217355266213417,0.000690620683599263,0.0396863333880901,0.0226804614067078,7.97899265307933e-05,0.233059465885162,0.563321828842163,8.47887992858887,0.119831286370754
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,0.501473188400269,1.0,0.23630228638649,0.696713507175446,1.14335834980011,11.8592891693115,8.6147813796997,1.8425,0.63245552778244,5.83775043487549,1.92400002479553,0.160922482609749,2.33999991416931,341.094482421875,14.0089292526245,0.801937937736511,0.0748022496700287,0.15652559697628,0.0,0.0983444154262543,0.319233357906342,0.18037785589695,-0.054496880620718,0.0164717547595501,0.176788255572319,0.027548449113965,0.248221173882484,0.50673496723175,10.481333732605,0.135150164365768
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,0.416415899991989,2.0,0.0708436220884323,1.0168741941452,1.16737186908722,0.373246014118195,31.4953594207764,3.79210000000001,1.12468266487122,4.27695894241333,2.26399993896484,0.0467664711177349,4.42999982833862,856.007202148438,16.00905418396,0.936795651912689,1.04448401927948,0.300965428352356,0.0793650793650794,-0.0665315091609955,0.229514375329018,3.70548009872437,-0.17443685233593,0.101262867450714,0.288151621818542,0.328104496002197,0.251917064189911,0.425834864377975,12.0744886398315,0.325121074914932
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.3725506067276,0.0,0.382776528596878,0.0,1.23409128189087,12.8959312438965,0.0,-0.46,0.0,4.07099580764771,0.570999979972839,0.354477733373642,1.24000000953674,156.997695922852,34.9701538085938,0.640151858329773,0.931611061096191,0.304435521364212,0.2,-0.157440677285194,0.191932216286659,0.506941020488739,0.100744463503361,0.16018009185791,0.0,0.0,0.235915765166283,0.609309792518616,8.18281364440918,0.252230882644653
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.460750102996826,0.0,0.249430686235428,0.368390560150146,1.41562628746033,4.92204761505127,15.8385400772095,3.7486,0.0,6.08218145370483,1.65600001811981,0.102954588830471,2.45000004768372,460.835052490234,34.970157623291,0.660817742347717,1.47816967964172,0.136348307132721,0.111111111111111,-0.0463068820536137,0.154352858662605,1.34762632846832,0.0321035832166672,0.103357166051865,0.116352938115597,-0.00403363490477204,0.306717485189438,0.550136566162109,9.86156463623047,0.404739648103714
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.481266021728516,1.0,0.515679061412811,0.0,1.39133274555206,10.0696458816528,0.0,-0.5783,0.0,4.58894443511963,-1.38499999046326,0.263350993394852,1.46000003814697,215.087371826172,14.113076210022,0.944438815116882,0.142657294869423,0.0023641767911613,0.0,0.0038868214469403,0.419728100299835,0.276304364204407,0.0,0.08326106518507,0.0,0.0,0.122758127748966,0.57969743013382,5.86555194854736,0.330369263887405
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.552202105522156,0.0,0.308597147464752,0.0,1.55578660964966,0.0,0.0,1.6808,0.0,5.08076667785645,3.28399991989136,0.168968960642815,2.11999988555908,404.905029296875,14.0040817260742,0.666619539260864,3.48568892478943,0.050284568220377,0.777777777777778,-0.0337733179330826,0.228623703122139,0.649553239345551,0.00616881065070629,0.0599049739539623,0.0,0.00406665913760662,0.283603489398956,0.639220893383026,7.03813600540161,0.364363610744476
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.550412178039551,0.0,0.366758733987808,0.190371423959732,1.6473160982132,13.9669036865234,11.7084808349609,2.9358,0.0,5.60444307327271,2.37100005149841,0.150490432977676,2.67000007629395,397.939819335938,14.003080368042,0.870211005210876,1.48571717739105,0.0924028605222702,0.0714285714285714,-0.00247413129545748,0.160541176795959,0.339032173156738,-0.00018102556350641,0.0308899004012346,0.0459639020264149,-6.58309363643639e-06,0.356426686048508,0.544295430183411,9.53583335876465,0.552608489990234
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.483167558908463,0.0,0.371445685625076,0.0,1.78688263893127,25.2306060791016,1.0,2.0289,0.0,5.59424543380737,2.15799999237061,0.390548408031464,1.35000002384186,360.982208251953,34.9710578918457,0.375256448984146,3.8239803314209,0.212212473154068,0.25,-0.0685682073235512,0.258661717176437,0.703817546367645,0.0419334247708321,0.257617741823196,0.0,0.0,0.112790413200855,0.883493542671204,8.7640151977539,0.420221567153931
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.491819202899933,1.0,0.344212561845779,0.0,1.32924520969391,1.21654760837555,0.0,1.4817,1.0,3.30462265014648,1.17599999904633,0.0949890539050102,1.78999996185303,362.370574951172,15.9949169158936,0.453041195869446,1.54405474662781,0.0973032861948013,0.111111111111111,0.029028968885541,0.378831207752228,0.850212514400482,-0.0205108150839806,0.167759627103806,0.0,-0.00502320751547813,0.0900568813085556,0.393137514591217,7.42852210998535,0.444288522005081
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,0.415301442146301,0.0,0.188812732696533,0.164266422390938,1.41187822818756,5.87724924087524,12.0373210906982,4.6299,0.0,4.87099885940552,4.05499982833862,0.11564339697361,3.0,595.936462402344,15.9969301223755,0.853009402751923,0.368449002504349,0.135506704449654,0.409090909090909,-0.0132272681221366,0.0980940833687782,1.32234263420105,0.0804787576198578,0.0441039949655533,0.0375895611941814,-0.0860458984971046,0.393351435661316,0.575349032878876,9.00277137756348,0.421227753162384
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%2C1-4H3,0.463571906089783,2.0,0.258293598890305,0.214076176285744,1.69104146957397,1.72687411308289,14.3116302490234,3.4094,0.0,5.9936785697937,2.9760000705719,0.0585708767175674,3.10999989509583,585.7060546875,14.0092868804932,0.671857893466949,5.82643032073975,0.0312850810587406,0.2,0.0193568989634514,0.118652567267418,2.12705254554749,0.0122478641569614,0.109698332846165,0.0641289129853249,0.00971546303480864,0.328736811876297,0.615303099155426,9.4468011856079,0.612166464328766
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.572437822818756,0.0,0.0622641332447529,0.937020421028137,1.59657227993011,1.57106566429138,37.7282447814941,5.1616,0.0,5.71229553222656,-2.71399998664856,0.0515727698802948,2.11999988555908,726.827453613281,31.9753131866455,0.917803466320038,20.8885555267334,0.315780818462372,0.142857142857143,-0.0484974086284637,0.21323125064373,2.78673362731934,-0.193183839321136,0.0874740928411484,0.275738030672073,-0.0436845421791077,0.27447098493576,0.533556938171387,12.9253206253052,0.49057748913765
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.434697031974792,0.0,0.476484477519989,0.0,1.18125581741333,36.1017227172852,0.0,1.9777,0.0,5.25948715209961,2.09899997711182,0.231378927826881,1.57000005245209,378.625305175781,34.9701538085938,0.922166585922241,2.30493116378784,0.087548516690731,0.25,0.0113530382514,0.220146894454956,0.279278516769409,-0.0365978591144085,0.0819505006074905,0.0,0.0198230687528849,0.273426949977875,0.497304528951645,7.11486625671387,0.249254256486893
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.701116681098938,0.0,0.326859712600708,0.0,1.82735586166382,20.0443077087402,0.0,2.5954,0.0,6.0832462310791,2.81100010871887,0.558782637119293,1.24000000953674,274.243103027344,34.9720077514648,0.600801587104797,5.97362470626831,0.313979119062424,0.2,-0.0749565586447716,0.292994409799576,0.705259799957275,0.0526746362447739,0.233705684542656,0.0,0.0,0.104974940419197,0.706574320793152,10.7188091278076,0.419664859771729
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.412127763032913,1.0,0.14510703086853,0.165963649749756,1.40301299095154,3.52914094924927,5.5662636756897,1.5092,1.21644043922424,3.13346838951111,1.34500002861023,0.167336493730545,1.57000005245209,446.695007324219,19.001256942749,0.540166974067688,0.273424416780472,0.422291845083237,0.428571428571429,0.0281930826604366,0.245282605290413,1.60832858085632,0.115501619875431,0.114897198975086,0.0581285208463669,-0.260361552238464,0.229865148663521,0.588961064815521,8.80393695831299,0.401924192905426
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.452304154634476,,0.507396936416626,0.16666667163372,1.13370978832245,10.8195085525513,5.65685415267944,1.5772,0.0,5.48577499389648,0.926999986171722,0.208197668194771,2.11999988555908,315.814971923828,14.003077507019,0.536174178123474,0.426539599895477,0.099439449608326,0.0,-0.0038037549238652,0.249953776597977,0.100125998258591,-0.000120649856398813,0.015503135509789,0.0438152849674225,0.00435938173905015,0.3009073138237,0.544404447078705,7.63714265823364,0.137001171708107
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.609258353710175,0.0,0.34726619720459,0.0,1.74197459220886,11.8874759674072,0.5,0.6393,0.0,4.0085973739624,0.949999988079071,0.298696279525757,1.46000003814697,180.343688964844,15.9982585906982,0.881711483001709,0.429942488670349,0.299426376819611,0.4,0.109469585120678,0.178024441003799,8.28217089292593e-05,-0.0193323809653521,1.6151196177816e-05,0.0,-0.00667327595874667,0.36646956205368,0.633412063121796,5.55851697921753,0.499304175376892
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.482550531625748,0.0,0.305923640727997,0.291233360767365,1.42414104938507,4.80050897598267,13.0106897354126,5.2171,0.0,3.56416296958923,4.76300001144409,0.125786408782005,2.11999988555908,569.831848144531,34.9698524475098,0.965000927448273,1.65868639945984,0.219878777861595,0.157894736842105,-0.0544153526425362,0.127203583717346,0.893443703651428,0.0108154136687517,0.0710036158561707,0.0881382301449776,-0.0737953186035156,0.351344585418701,0.548027992248535,9.72992134094238,0.393562525510788
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,0.416294753551483,0.0,0.139427900314331,0.40759339928627,1.35107266902924,3.63835096359253,8.4934778213501,0.4458,0.0,5.57485389709473,-0.119999997317791,0.0840854421257973,2.00999999046326,421.450744628906,14.0106678009033,0.8958380818367,0.725392878055573,0.147718459367752,0.0476190476190476,0.0462476462125778,0.243015021085739,1.4846225976944,-0.00252450932748616,0.137667834758759,0.118465080857277,0.0320469290018082,0.214487865567207,0.469507962465286,10.8326835632324,0.465269982814789
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.806643664836884,0.0,0.5,0.0,1.60664367675781,40.5810012817383,0.0,1.4215,0.0,4.95766448974609,1.51900005340576,0.500762104988098,1.35000002384186,324.193969726562,34.9701538085938,0.617235898971558,1.15111446380615,0.185354650020599,0.0,0.0174320582300425,0.335659831762314,0.319797992706299,0.0,0.188353389501572,0.0,0.0,0.106990084052086,0.400000005960464,6.53172636032104,0.400000005960464
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.442522644996643,0.0,0.77616161108017,0.0,1.46915674209595,16.9539222717285,0.0,1.4313,0.0,4.65437078475952,1.32000005245209,0.123332180082798,1.89999997615814,306.047119140625,15.9949159622192,0.607770144939423,0.963931262493134,0.13202939927578,0.2,-0.0128095149993896,0.273287534713745,1.06886148452759,0.0154554387554526,0.235134929418564,0.0,0.0,0.118683159351349,0.482839912176132,7.49042320251465,0.543794214725494
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.526176929473877,0.0,0.427290380001068,0.0,1.58305931091309,15.5029811859131,0.0,0.7954,0.0,3.72817587852478,0.66100001335144,0.227923065423965,1.89999997615814,294.421295166016,15.9982585906982,0.956603944301605,1.21947848796844,0.0920869782567024,0.714285714285714,-0.0998470187187195,0.0993382781744003,0.513016819953918,0.111926056444645,0.0556373111903667,0.0,-0.023603105917573,0.383768320083618,0.601071834564209,6.4919810295105,0.455810546875
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.465237528085709,1.0,0.325070351362228,0.0,1.44689917564392,12.8495960235596,0.0,1.6407,1.0,3.599769115448,2.51099991798401,0.239992961287498,2.00999999046326,400.105163574219,16.0059261322021,0.92537635564804,1.99798226356506,0.286292612552643,0.6,-0.0325556173920631,0.0804455652832985,0.487628936767578,0.0491257160902023,0.0347646810114384,0.0,-0.00329730822704732,0.413592308759689,0.583080410957336,7.39358568191528,0.398581266403198
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.60947972536087,0.0,0.222817689180374,0.310875236988068,1.59182405471802,3.42027568817139,15.0080585479736,2.5352,0.0,4.9990086555481,0.882000029087067,0.0797325149178505,2.55999994277954,463.470336914062,15.9982633590698,0.787654519081116,0.950625002384186,0.094812586903572,0.157894736842105,-0.0531510189175606,0.208877921104431,0.598109781742096,0.0924159958958626,0.0380113087594509,0.0714758932590485,-0.0247300174087286,0.314833074808121,0.622000992298126,10.0171718597412,0.360343307256699
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.532084286212921,1.0,0.234623789787292,0.648104131221771,1.5227313041687,1.8588547706604,8.9062271118164,1.2951,1.0,5.55966711044312,0.861999988555908,0.149167090654373,2.11999988555908,403.881256103516,14.0089263916016,0.632970452308655,3.15204524993896,0.109640255570412,0.0,0.0858691334724426,0.239372238516808,0.877125680446625,-0.0481136068701744,0.0964590460062027,0.315344512462616,0.00713324500247836,0.248126536607742,0.579231023788452,10.0911874771118,0.41141602396965
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%2C3-4H2,0.513789713382721,1.0,0.230439200997353,0.615596115589142,1.34790503978729,6.87109088897705,6.87156677246094,2.8514,0.0,5.94171857833862,2.26799988746643,0.273214757442474,1.67999994754791,373.549652099609,34.9710578918457,0.860360383987427,10.4619903564453,0.356682658195496,0.117647058823529,0.0984530672430992,0.224203065037727,1.49439382553101,-0.0228299684822559,0.176400944590569,0.278502225875854,-0.199142158031464,0.199546992778778,0.377504646778107,13.2399339675903,0.456610709428787
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,,0.0,,0.464041620492935,,,5.87101554870605,3.9848,0.338061690330505,3.3925347328186,2.45199990272522,,1.24000000953674,,31.9720726013184,,1.97796094417572,0.475094169378281,0.19047619047619,-0.133136212825775,,,0.298081129789352,,0.111772589385509,-0.279452115297318,,,10.1799783706665,
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.411154180765152,0.0,0.552758157253265,0.0,1.37498533725739,19.220890045166,0.0,0.257,0.0,3.27396249771118,-0.0439999997615814,0.325980395078659,1.57000005245209,150.512130737305,16.0060234069824,0.699970722198486,0.219585955142975,0.228288814425468,0.25,0.00201055174693465,0.215745434165001,9.51264489401638e-09,-0.0898998230695724,2.66947997040745e-09,0.0,0.0534497611224651,0.338190913200378,0.549259543418884,5.54275465011597,0.414571613073349
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%2C3H2,0.429523855447769,0.0,0.142608597874641,2.74808025360107,1.32334041595459,7.02970314025879,7.7707200050354,5.2702,0.0,8.47373390197754,4.1560001373291,0.212239563465118,2.11999988555908,514.855285644531,34.9739570617676,0.616876184940338,9.36849689483643,0.260111182928085,0.0,-0.103815689682961,0.27718311548233,1.74530816078186,-0.12751305103302,0.256413191556931,2.54049110412598,0.0828616917133331,0.0998027771711349,0.491667807102203,15.5414514541626,0.40214878320694
InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.553400218486786,0.0,0.427527099847794,0.27130451798439,1.22052884101868,8.87715721130371,10.127366065979,2.422,0.0,6.06277465820312,1.46599996089935,0.175745636224747,2.45000004768372,322.488403320312,14.0030794143677,0.846020519733429,0.564151227474213,0.125789299607277,0.0,-0.00231681833975017,0.404960483312607,0.00659925723448396,-0.000261715904343873,0.000890120514668524,0.0715930610895157,-1.1134013220726e-05,0.19561205804348,0.543721497058868,9.42484188079834,0.123407065868378
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.462286442518234,0.0,0.429665774106979,0.16666667163372,1.12618744373322,15.0752372741699,5.65685415267944,1.0978,0.0,4.62259387969971,0.653999984264374,0.259644895792007,1.89999997615814,174.930328369141,15.9959173202515,0.637303650379181,0.076839841902256,0.120624952018261,0.0,-0.00534715643152595,0.347672641277313,6.54085008378047e-09,-0.00383768999017775,1.26664545518906e-09,0.0248451996594667,-0.0499259009957314,0.239245519042015,0.474775850772858,6.77386045455933,0.189125180244446
InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,0.512449443340302,2.0,0.199459344148636,0.549626410007477,1.49255609512329,6.55515336990356,18.7522296905518,2.0892,0.0,5.55814838409424,0.363999992609024,0.181211099028587,2.77999997138977,457.740966796875,15.995924949646,0.766044318675995,0.605283975601196,0.249410271644592,0.0,0.00305889965966344,0.165888622403145,1.4125884771347,0.148666232824326,0.10892516374588,0.164997741580009,-0.178984403610229,0.293889671564102,0.540975868701935,10.2324371337891,0.439130693674088
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.413227051496506,0.0,0.0690142884850502,0.0,1.3569393157959,1.90451967716217,35.7020988464355,-3.49139999999999,0.0,3.94511389732361,1.73099994659424,0.0462505519390106,3.44000005722046,668.991088867188,16.0093593597412,0.943778574466705,21.2023410797119,0.283436745405197,0.63265306122449,0.217532187700272,0.203410133719444,4.4367618560791,0.176066890358925,0.15790393948555,0.0,-1.26083564758301,0.229014441370964,0.455509811639786,11.1920433044434,0.488202482461929
InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,0.359408676624298,0.0,0.274479508399963,0.0589255653321743,1.35880768299103,13.9843721389771,4.49915361404419,0.702799999999999,0.0,4.54146003723145,0.0509999990463257,0.198022246360779,1.78999996185303,270.234619140625,15.995922088623,0.549196600914001,1.40067219734192,0.250635534524918,0.230769230769231,-0.0339791215956211,0.150772958993912,1.26374292373657,0.119460359215736,0.127083361148834,0.0124225998297334,-0.20066311955452,0.291607767343521,0.635278880596161,8.62838172912598,0.364120185375214
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.367802113294601,0.0,0.283540487289429,0.0,1.54468381404877,8.59170532226562,2.40685200691223,-1.51,0.0,4.083909034729,-1.49500000476837,0.236818790435791,1.67999994754791,276.341094970703,31.9720706939697,0.784647762775421,0.230304002761841,0.295259267091751,0.555555555555556,-0.0597582273185253,0.216204792261124,0.864783704280853,0.0223692487925291,0.108524732291698,0.0,-0.0409503616392612,0.256452858448029,0.604347229003906,9.13381862640381,0.572534441947937
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.586648046970367,1.0,0.443878471851349,0.102062076330185,1.41795992851257,1.49035620689392,0.0,0.7015,1.0,3.12324786186218,0.46000000834465,0.122495785355568,1.57000005245209,325.963256835938,15.9949169158936,0.644001483917236,0.444355547428131,0.097747191786766,0.142857142857143,0.032451119273901,0.372879594564438,0.459586054086685,-0.0246056914329529,0.111397512257099,0.020412415266037,-0.00552362622693181,0.136792168021202,0.413945019245148,6.7030177116394,0.417366832494736
InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,0.39742437005043,0.0,0.120464108884335,2.04843640327454,1.31399500370026,3.2625777721405,13.6559495925903,1.6927,0.0,4.13779020309448,1.69200003147125,0.0816337987780571,3.10999989509583,531.108642578125,16.0033874511719,0.750834286212921,0.00240099988877773,0.263158529996872,0.25,0.0353431180119514,0.217491194605827,2.10510659217834,-0.0454044379293919,0.114335440099239,1.01448142528534,-0.0120392255485058,0.251130044460297,0.517108142375946,13.7884788513184,0.39946249127388
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.472103238105774,0.0,0.271101921796799,0.20412415266037,1.58158016204834,9.89018440246582,1.88988161087036,0.0268999999999999,0.0,3.8194625377655,-0.628000020980835,0.2115718126297,1.35000002384186,72.5543594360352,18.998405456543,0.56568706035614,0.00072900002123788,0.267417252063751,0.0,0.0815199613571167,0.372571408748627,1.74433409938501e-08,-0.0327853038907051,3.58951535162078e-09,0.0183653924614191,-0.0322672575712204,0.22057144343853,0.497776180505753,6.42212104797363,0.611700773239136
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.564017474651337,0.0,0.671462893486023,0.0,1.44947719573975,26.4012451171875,0.0,0.9134,0.0,5.37799692153931,0.742999970912933,0.421717315912247,1.46000003814697,273.249694824219,31.972677230835,0.857484340667725,0.30869135260582,0.109367303550243,0.0,-0.00635908078402281,0.287276655435562,0.174584671854973,0.0,0.0523788072168827,0.0,0.0,0.245258405804634,0.666223466396332,7.7129545211792,0.2192362844944
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.459947735071182,0.0,0.178247466683388,0.0,1.22789549827576,0.512704849243164,0.0,2.8607,0.0,3.52768158912659,1.60500001907349,0.287396132946014,1.24000000953674,440.699554443359,34.9710578918457,0.701566994190216,4.85673427581787,0.4540795981884,0.692307692307692,0.420245885848999,0.347104907035828,0.87349808216095,-0.0550851002335548,0.0799925178289413,0.0,-0.495197027921677,0.179676935076714,0.493838638067245,6.59544563293457,0.274109154939651
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.432934492826462,,0.139904662966728,0.0721687823534012,1.34396553039551,4.71219968795776,3.96540641784668,2.249,0.0,5.44758939743042,2.93799996376038,0.140554934740067,2.33999991416931,329.796234130859,12.1500825881958,0.843566119670868,2.2943160533905,0.0900528952479362,0.125,-0.000278649618849158,0.243496358394623,0.444004207849503,-4.63812102680095e-05,0.0708043053746223,0.0226804614067078,-2.44767352342024e-06,0.264274507761002,0.568751096725464,8.12963104248047,0.342279940843582
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.529376745223999,0.0,0.252102106809616,0.667927622795105,1.38679361343384,12.526008605957,10.8201303482056,2.4371,0.0,5.82257175445557,1.28199994564056,0.161911249160767,2.45000004768372,369.170806884766,14.0050926208496,0.846901714801788,0.00223728991113603,0.110833071172237,0.0,0.0525456219911575,0.246005609631538,1.26833164691925,-0.041881013661623,0.147042647004128,0.256880134344101,0.0148289557546377,0.20521380007267,0.447465807199478,10.4352607727051,0.409951001405716
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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%2C1-2H3,0.441261976957321,0.0,0.17981643974781,0.198741674423218,1.25445580482483,2.60145163536072,8.04132747650146,5.6015,0.0,3.51548457145691,3.21900010108948,0.287738502025604,1.57000005245209,516.024353027344,34.9720077514648,0.777140259742737,7.48186588287354,0.458425849676132,0.263157894736842,0.544003784656525,0.221064373850822,1.33484733104706,-0.2851822078228,0.113986648619175,0.0812850072979927,-0.0866011530160904,0.248711735010147,0.47433477640152,11.0784463882446,0.338859051465988
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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%2C1-6H3,0.489380896091461,1.0,0.099928416311741,1.11555051803589,1.44174265861511,1.00458431243896,35.1200637817383,4.3232,0.333333343267441,4.87895727157593,2.32800006866455,0.0778286159038544,3.88000011444092,831.471496582031,16.0029983520508,0.817197859287262,2.50493931770325,0.293956637382507,0.204081632653061,0.0111943371593952,0.403928399085999,2.98032379150391,0.250449061393738,0.121963925659657,0.577194035053253,-0.383525460958481,0.105580762028694,0.583633184432983,11.7665977478027,0.368728578090668
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InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.571077346801758,0.0,0.372716456651688,0.16666667163372,1.51789462566376,7.76102590560913,4.29827976226807,0.851,0.0,5.67403602600098,-0.167999997735023,0.153498813509941,1.89999997615814,274.552917480469,14.0092792510986,0.48931673169136,0.980099976062775,0.0639757141470909,0.0,-0.0167579539120197,0.43301597237587,0.0154129872098565,0.007046930026263,0.00277631031349301,0.0320750139653683,-0.000226993244723417,0.173155784606934,0.574151933193207,7.88406467437744,0.372665256261826
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,0.439946472644806,0.0,0.143333062529564,2.36799788475037,1.21293008327484,9.07792949676514,4.47979211807251,5.2415,0.0,7.45921230316162,3.54999995231628,0.199757322669029,1.78999996185303,476.130859375,34.9749450683594,0.558619022369385,16.2626686096191,0.260443121194839,0.0,-0.0841009095311165,0.304992228746414,1.56363677978516,-0.153267174959183,0.24097703397274,2.18948459625244,0.0142642995342612,0.090523049235344,0.438950747251511,15.644510269165,0.33403292298317
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.531907737255096,0.0,0.465003460645676,0.16666667163372,1.40194749832153,22.5789241790771,5.65685415267944,0.2506,0.0,4.38775014877319,-0.228000000119209,0.286902904510498,1.89999997615814,238.48908996582,15.9959173202515,0.34544774889946,0.000353440002072603,0.189550459384918,0.0,-0.0126350112259388,0.495596528053284,1.54747158376267e-06,-0.0102426623925567,3.5612811188912e-07,0.0226804614067078,-0.112593859434128,0.128302335739136,0.481700271368027,7.11116981506348,0.388339400291443
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,,0.0,,0.339345902204514,,,10.751633644104,3.3799,0.0,3.41343760490417,2.62199997901917,,1.89999997615814,,16.0016937255859,,0.0269616395235062,0.27817490696907,0.210526315789474,-0.0121598290279508,,,0.0113497218117118,,0.0521887913346291,-0.0880708992481232,,,9.94519424438477,
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.418625235557556,2.0,0.229445099830627,0.19245009124279,1.56860399246216,9.29835987091064,15.6241292953491,3.0496,0.0,5.53189325332642,2.06800007820129,0.153807818889618,3.0,563.65869140625,15.9949197769165,0.84688013792038,2.86895847320557,0.192921474575996,0.19047619047619,0.00506332656368613,0.0993365347385406,1.0676097869873,0.0119398981332779,0.0490253753960133,0.0526229776442051,-0.0134408306330442,0.388728559017181,0.606724381446838,9.6077947616577,0.543254375457764
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.805223643779755,0.0,0.5,0.0,1.81992161273956,36.3754539489746,0.0,1.464,0.0,5.09803342819214,1.74000000953674,0.198054999113083,1.46000003814697,238.067016601562,34.9701538085938,0.602510631084442,2.28553915023804,0.110870480537415,0.333333333333333,-0.0497880317270756,0.287997454404831,0.395277500152588,0.0248940158635378,0.159022018313408,0.0,0.0,0.164735391736031,0.51469761133194,6.81075191497803,0.500000357627869
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%29,0.472626358270645,1.0,0.160442620515823,0.0,1.33310616016388,5.24546909332275,4.32674884796143,-6.879,0.0,3.88559365272522,-1.79100000858307,0.132578030228615,1.35000002384186,102.763526916504,16.0007858276367,0.758642256259918,1.72029459476471,0.292727530002594,0.5,-0.24138905107975,0.316655158996582,0.74176812171936,0.63241720199585,0.114446349442005,0.0,-0.122904643416405,0.176673859357834,0.465625196695328,8.50413036346436,0.394854605197906
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.368883311748505,1.0,0.293685853481293,0.0,1.3561589717865,6.67761611938477,0.5,0.229,2.14913988113403,,0.737999975681305,0.211747899651527,0.910000026226044,331.171173095703,,0.791361570358276,0.0548028089106083,,0.5,0.0677378922700882,0.180333897471428,0.966811060905457,-0.172220125794411,0.136447578668594,0.0,0.143867969512939,0.262413889169693,0.652572751045227,,0.334702849388123
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,0.558860898017883,0.0,0.0776126235723495,0.520005404949188,1.32160115242004,1.03734529018402,25.0513782501221,5.763,0.0,7.16275787353516,6.29199981689453,0.0791637524962425,3.66000008583069,522.068542480469,12.1502704620361,0.866748809814453,15.4401845932007,0.118216030299664,0.0,-8.28950287541375e-05,0.312505096197128,0.226672247052193,-3.76299794879742e-06,0.0164130441844463,0.168719559907913,-0.00137532560620457,0.253311395645142,0.492347031831741,11.7756671905518,0.270393162965775
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,0.479366421699524,0.0,0.259665191173553,0.260491460561752,1.34090161323547,9.82738494873047,9.28654956817627,2.6541,0.16666667163372,3.581618309021,2.81800007820129,0.173182725906372,1.78999996185303,408.668365478516,31.9720726013184,0.904299914836884,0.299208998680115,0.175446391105652,0.125,0.0397389568388462,0.147181659936905,0.96575504541397,-0.0335560068488121,0.0954788848757744,0.131878897547722,0.0131756281480193,0.318004578351974,0.508316159248352,10.4095087051392,0.35321906208992
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.49460580945015,0.0,0.415920585393906,0.175366476178169,1.13273441791534,7.69291973114014,5.85380077362061,2.0086,0.0,3.59801554679871,1.76499998569489,0.176108047366142,1.78999996185303,350.28857421875,15.9959201812744,0.546959459781647,0.023870250210166,0.255158215761185,0.0909090909090909,-0.00794222764670849,0.319443583488464,0.0910211503505707,-0.027372021228075,0.0126997334882617,0.0487034358084202,-0.0208770800381899,0.250892519950867,0.512890458106995,8.2379035949707,0.125238165259361
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,0.521705687046051,3.0,0.147143453359604,0.610585689544678,1.47391593456268,2.97943019866943,7.12982368469238,1.5041,0.0,5.83389377593994,-1.31099998950958,0.144197314977646,2.00999999046326,490.993316650391,31.9728298187256,0.96094411611557,0.0194323603063822,0.299504488706589,0.181818181818182,-0.235563352704048,0.195875436067581,1.57529616355896,0.53844028711319,0.108830317854881,0.203078404068947,-0.272719651460648,0.271470695734024,0.474950551986694,11.2671213150024,0.477259635925293
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.465655654668808,0.0,0.148298472166061,0.0,1.31813824176788,0.806664049625397,5.5027928352356,5.6195,0.0,4.27224493026733,5.55000019073486,0.239105775952339,1.24000000953674,632.329345703125,78.9233703613281,0.750188767910004,26.5482559204102,0.454091250896454,0.631578947368421,0.415919959545135,0.311187505722046,1.33530139923096,-0.225339785218239,0.0966688245534897,0.0,-0.120746485888958,0.194107741117477,0.478748917579651,10.6298980712891,0.37373360991478
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.430165261030197,0.0,0.153296291828156,0.0589255653321743,1.32586872577667,4.98999977111816,9.42196369171143,1.789,0.0,4.29689455032349,2.32599997520447,0.129555895924568,2.00999999046326,316.563415527344,15.9979295730591,0.777906477451324,3.47188687324524,0.276499420404434,0.411764705882353,0.238688826560974,0.309635758399963,1.52642583847046,-0.103510238230228,0.139267608523369,0.0185185186564922,0.146987944841385,0.16332246363163,0.393758028745651,9.7864465713501,0.501945376396179
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.434702098369598,0.0,0.384097784757614,0.0,1.16336750984192,15.9620971679688,0.0,-0.3643,0.0,4.47300291061401,-0.174999997019768,0.20003280043602,1.57000005245209,324.605773925781,14.1130771636963,0.837085485458374,0.0880902409553528,0.0279659405350685,0.5,-0.00259791756980121,0.149714455008507,0.272742509841919,0.00047824697685428,0.0568461269140244,0.0,6.77801217534579e-05,0.345079571008682,0.532232820987701,6.30200624465942,0.196432620286942
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.35895374417305,0.0,0.305756390094757,0.284517794847488,1.18731474876404,4.16223049163818,12.3619976043701,3.7145,0.0,5.53903722763062,1.82599997520447,0.122446238994598,2.45000004768372,488.090209960938,34.9688529968262,0.855598151683807,0.86694723367691,0.118355363607407,0.125,-0.013026176020503,0.103821031749249,1.0428546667099,-0.0063239554874599,0.0860472396016121,0.0702150091528893,-0.0619644075632095,0.357598811388016,0.551024198532104,8.57056617736816,0.277336806058884
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%29,0.406718194484711,0.0,0.168365985155106,0.276854544878006,1.28736889362335,5.4997181892395,14.4383792877197,3.946,0.0,3.6125431060791,-3.09400010108948,0.214147239923477,1.89999997615814,524.863342285156,34.9688529968262,0.83555680513382,0.972590446472168,0.416929841041565,0.2,0.0776693597435951,0.161387354135513,0.920660376548767,0.0330509319901466,0.0584267415106297,0.0817336365580559,-0.3865966796875,0.33513942360878,0.560017168521881,9.57289028167725,0.320633500814438
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.965290248394012,0.0,0.5,0.0,2.11009073257446,42.0889625549316,0.0,1.3824,0.0,4.83736896514893,1.98599994182587,0.5,1.46000003814697,285.765869140625,34.9701538085938,0.566563844680786,0.94322943687439,0.128251567482948,0.0,-0.00867658294737339,9.49126821581103e-09,5.33969188309946e-11,0.0043382914736867,2.11574716080243e-11,0.0,0.0,0.5,0.576107323169708,6.08241701126099,0.568693161010742
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.549701929092407,0.0,0.367468804121017,0.0,1.60846745967865,11.5848588943481,0.0,0.7472,0.0,5.10343742370605,1.20200002193451,0.195151627063751,1.57000005245209,292.389099121094,78.91943359375,0.924266219139099,0.284728974103928,0.0948595255613327,0.5,0.0673163533210754,0.357098281383514,1.19923341274261,-0.313291847705841,0.253747582435608,0.0,0.181322500109673,0.0418655835092068,0.534198999404907,11.2255029678345,0.52456659078598
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.447820574045181,0.0,0.455862015485764,0.0,1.16171479225159,8.60735321044922,1.0,1.3404,0.0,2.50732326507568,1.92999994754791,0.215010657906532,1.57000005245209,290.263031005859,16.0168704986572,0.807543456554413,2.14593195915222,0.229499146342278,0.5,0.0365481041371822,0.28189492225647,0.503792464733124,-0.0186936315149069,0.107092209160328,0.0,-0.00326011050492525,0.208259657025337,0.373128801584244,6.83800363540649,0.340765416622162
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.511281430721283,0.0,0.456997215747833,0.0,1.42134261131287,32.0524597167969,1.0,1.8013,0.0,5.32911539077759,1.24100005626678,0.188508883118629,1.78999996185303,351.855682373047,34.9693794250488,0.696769833564758,3.64733600616455,0.112629309296608,0.25,0.00625614169985056,0.423931241035461,0.376854181289673,-0.00325831468217075,0.101001799106598,0.0,0.0,0.106300204992294,0.598463714122772,7.40600967407227,0.311597466468811
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.435475766658783,0.0,0.736854016780853,0.0,1.54254853725433,27.2592105865479,0.0,0.3736,0.0,4.10249853134155,0.603999972343445,0.392007440328598,1.46000003814697,216.361709594727,78.9185180664062,0.45955365896225,0.204032883048058,0.104870960116386,0.333333333333333,-0.0576647855341434,0.325448870658875,0.459529966115952,0.0280589982867241,0.180242598056793,0.0,0.0,0.120731398463249,0.75109988451004,7.22680854797363,0.355972945690155
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.534965038299561,0.0,0.162827834486961,2.0444324016571,1.33287823200226,5.1333270072937,0.0,0.5641,0.0,5.2109375,1.2849999666214,0.13060587644577,1.35000002384186,283.751647949219,34.9739608764648,0.737203598022461,5.96531772613525,0.267359584569931,0.1,0.114036560058594,0.334731340408325,1.41030502319336,-0.171507894992828,0.194071114063263,1.89923989772797,-0.719654262065887,0.103398159146309,0.411145627498627,15.1798362731934,0.386767625808716
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.535768985748291,0.0,0.226301282644272,0.144337564706802,1.6448655128479,3.0726215839386,7.16293048858643,3.1256,0.0,6.54538106918335,2.37599992752075,0.15037402510643,2.55999994277954,407.829071044922,14.0040864944458,0.343169569969177,1.15004181861877,0.098812185227871,0.2,-0.0190107207745314,0.200350567698479,1.45728206634521,-0.00110895384568721,0.145370215177536,0.0320750139653683,0.00349704502150416,0.240709409117699,0.620722591876984,8.66844177246094,0.488373965024948
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.529217481613159,0.0,0.336024343967438,0.648104131221771,1.28348278999329,7.55040788650513,14.3335838317871,3.1682,0.0,5.80692338943481,1.21399998664856,0.135117962956429,2.55999994277954,365.395935058594,15.9949178695679,0.828230440616608,0.0293094404041767,0.143710494041443,0.0,-0.00991464219987392,0.222282215952873,0.00616526231169701,0.00154885556548834,0.000581189058721066,0.144879311323166,-0.0235678181052208,0.332852452993393,0.57852029800415,9.73057842254639,0.175745010375977
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