path: root/5x_cv/csv/Bercu_CPDB_9March2010_rat_topological.csv

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InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,235.188873291016,7.57763814926147,177.470901489258,0,7.81999111175537,1,0.0719958618283272,4.80806064605713,0.0414556711912155,3.3627552986145,0,0.0254543796181679,2.24740028381348,0,0,0,1.12370014190674,0,2,78.7600021362305,8,0.669575989246368,0.378354996442795,0.246399641036987,0,0,0,1,0,0,0.35296893119812,-0.100357033312321,0,4.32192802429199,-0.127072513103485,0,0,0.492799282073975,0.0137762976810336,0,0,0,4,0,0.348461717367172,0.0797282829880714,0,0,0.246399641036987,0,0.288675129413605,0,109,153,0,0,0,0,0,0,0,10,0,0,0,0,0,1,7.11111116409302,0,0,271.049987792969,0,7,0,0,0,5.53935098648071,0.0645497217774391,0.25,2.98719310760498,36,0,0,1,0.5,1.70863246917725,0,0.906039774417877,0,0,0,0,0.445021569728851,0,2.94168281555176,0,0,0.216836333274841,1.59054148197174,0.0975546464323997,0,1,1,0.0353217720985413,13.0433835983276,0,10.7162055969238,0,0,0,301.804840087891,11.0482978820801,0,0.543690204620361,1,293.374176025391,0,3,282.123168945312,10.3244895935059
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,293.166076660156,7.99655437469482,216.948318481445,0,7.11288404464722,1,0.156294882297516,4.34606504440308,0.162123441696167,2.85162401199341,0,0.0804737880825996,1.9711971282959,0,0,0,1.3690824508667,0,1,32.6699981689453,8,0.696923434734344,0.144337564706802,0,0,0,0,0,0,0,0.0672189965844154,-0.0429956614971161,0.16666667163372,4.16992521286011,0.0416407063603401,3.18108296394348,0,0.492799282073975,-0.0338809154927731,0,0,0,2,,0.679412364959717,0.000680255121551454,0,0,0.492799282073975,0,0.20412415266037,0,70,102,0,0,0,0,0,0,0,9,0,0,0,0,0,0,6.125,0,0,252.029998779297,,4.5,0,0,2,5.28580331802368,0.100000001490116,0,2.64802289009094,32,0,1,1,0.5,1.53059780597687,0,0.795167148113251,1,0,0,0,0.439246505498886,0,2.94168281555176,2,0,0.152549713850021,0,0.0372678004205227,0,0,0,0,10.4944448471069,0,9.24582481384277,0,0,0,344.421539306641,9.21820735931396,0,0,2,334.064422607422,0,2,333.302703857422,9.32892513275146
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,63.688159942627,0,0,0,4.28445720672607,0.5,0.163663417100906,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0.025400809943676,-0.0081307040527463,0.333333343267441,3.32192802429199,-0.00440725963562727,1.41421353816986,0,0.40824830532074,-0.000162440846906975,1.41421353816986,0,0,0,0,0,0,0,0,0,0,0.40824830532074,0,19,18,0,0,0,0,0,0,0,5,0,0,0,0,0,0,2.25,0,0,61.0099983215332,1,4,0,0,1,3.62545728683472,0.231455028057098,0,1.61742353439331,16,0,0,0,0.333333343267441,1.13646697998047,0,0.375792592763901,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,12.7127532958984,0,5.95173740386963,0,0,0,209.404479980469,7.90347480773926,0,0,2,185.763259887695,0,0,159.014999389648,3.95173740386963
InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,396.278686523438,13.1548585891724,290.23193359375,0,8.69023418426514,0.75,0.246069297194481,5.25674867630005,0.238944873213768,3.69608855247498,0,0.141161993145943,2.86651206016541,0,0,0,1.85521471500397,0,1,85.4899978637695,12,0.724344193935394,0.333333343267441,0.16666667163372,0,0,0,1,0,0,0.307690382003784,-0.191014602780342,0,4.45943164825439,0.0798303931951523,0.965489387512207,0,1.11785113811493,-0.0298642683774233,0.333333343267441,0,0,3,0,1.50592231750488,-0.0459855310618877,0,0,1.0648478269577,0,0.402368932962418,0,107,176,0,0,0,0,0,0,0,11,0.117851130664349,0,0,0,0,0,6.69421482086182,0,0,331.059997558594,0,4.44444465637207,0,0,0,6.2656364440918,0.115432038903236,0.333333343267441,3.20918464660645,42,0,1.41421353816986,2,0.428571432828903,1.70274019241333,0.0141421351581812,0.982183933258057,1,0,0,0,0.467294007539749,0,1.10520946979523,0,0,0.165347322821617,1.31037068367004,0.070295438170433,0,0,2,0.0198938716202974,14.4033708572388,0,12.2423791885376,0,0,0,375.6611328125,14.017219543457,1,0.577757060527802,0,381.028472900391,0,4,415.246032714844,15.2938442230225
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,1243.97448730469,18.9928302764893,913.325561523438,0,10.6733617782593,1,0.570337891578674,7.30886173248291,0.765579283237457,6.14849710464478,3.14734530448914,0.857429087162018,5.12524175643921,0,0,1,4.04780149459839,,0,41.8199996948242,21,3.36411070823669,2.09264492988586,1.38631558418274,0,0,0,1,0,0,0.29770827293396,-0.271495074033737,0,4.90689039230347,0.212136849761009,1.07576775550842,0,1.81439781188965,-0.097599595785141,1.01626551151276,0,2,0,,2.83498930931091,0.000479903683299199,0,0,3.97108125686646,0,0.75809121131897,0,194,362,7,0,0,0,0,0.151374712586403,0,11.484375,0.136082768440247,0,0.251375645399094,0,0,0,5.36507940292358,0,0.0518340393900871,519.030029296875,,2.76543211936951,0.0675251036882401,1,0,8.3441276550293,0.255252510309219,0,4.62404251098633,74,0,0,1,0.5,3.08552765846252,0.0410666055977345,2.14216327667236,0,0,0,0,1.42868208885193,,8.73702907562256,0,0,0.969816863536835,11.1401453018188,0.464180260896683,0,8,1,0.250395506620407,16.9089260101318,0,17.3286457061768,0,2,,846.215026855469,23.5455856323242,1,0,0,968.264526367188,0.5,0,1294.69812011719,23.1587371826172
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1810.26770019531,69.986946105957,871.111022949219,0,9.46410179138184,0.25,4.48108768463135,5.46410179138184,6.42127370834351,5.154700756073,9.12546539306641,9.34938430786133,4.97606754302979,0,0,0,2.87293410301208,0,0,0,21,1.65868926048279,0.829344630241394,0.222222223877907,0,0,0,0,0,0,0.298728197813034,0,0,4.58496236801147,-0.149364098906517,0,0,3.64273452758789,-0.0746820494532585,0,0,0,0,0,4.97606754302979,0,0,0,7.01965713500977,0,1.15470051765442,0,102,174,0,0,0,0,0,0.0370370373129845,0,10.0833330154419,0.666666686534882,0,0.222222223877907,0,0,0,3.3950617313385,0,0.0370370373129845,192.059997558594,6,1.5625,0.251976311206818,0,0,10.2674617767334,1.30930733680725,0,5.92792224884033,60,0,0,0,0.200000002980232,5.69027423858643,0.857142865657806,5.8567099571228,0,0,0,0,3.38137316703796,0,0,0,0,1.95223665237427,0,0.998824298381805,0,6,0,0.28571429848671,58.2765197753906,0,23.7104244232178,6,0,0,1161.49096679688,41.4208488464355,0,0,0,1349.00231933594,0,0,1878.3134765625,90.6973724365234
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,205.845489501953,1.16618525981903,34.5240516662598,0,5.11288404464722,0.333333343267441,0.111111111938953,3.3938467502594,0.0962250456213951,2.74318218231201,0,0.0740740746259689,1.89384686946869,0,,1,1.30671286582947,,,26.0200004577637,5,0.901047587394714,0.20412415266037,0,0,0,0,0,0,,0.0269772820174694,-0.00865923427045345,0,3.80735492706299,-0.00447217142209411,0,0,0.40824830532074,-0.000343292398611084,0,0,0,0,,0.433012694120407,-1.39431194838835e-05,0,0,0.40824830532074,,0.288675129413605,0,45,42,5,,0,0,0,0.102062076330185,0,5.14285707473755,0,0,0.102062076330185,0,0,,2.34375,0,0.0320750139653683,154.009994506836,,1.5,0.0185185186564922,,0,3.96410155296326,0.0962250456213951,0,2.19935870170593,30,0,0,,0.25,1.41068363189697,0,0.799572467803955,,0,,,0.453038930892944,,6.08364343643188,0,,0.256600111722946,3.04182171821594,0.0370370373129845,0,6,,0,7.35998821258545,1,7.16618537902832,0,0,,300.981719970703,8.33237075805664,0,0,0,311.011962890625,0,0,344.347229003906,5.33237028121948
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%29,4421.0595703125,63.9806175231934,3953.25854492188,0,21.5601139068604,1,2.41072583198547,13.3750476837158,2.79015517234802,14.2640657424927,10.6923065185547,3.30403399467468,10.2818078994751,0,0,6,8.28354358673096,2,5,166.960006713867,50,6.58676433563232,5.09797668457031,3.55273675918579,0,0,0,3,0,0,0.608032464981079,-0.208691701292992,0.25,5.85798120498657,-0.020563205704093,2.67619299888611,0,6.76257133483887,-0.131703421473503,3.74841165542603,0,4,0,0,9.71960639953613,0.080343522131443,0,0,13.3368320465088,0,4.316565990448,0,585,2164,6,0,0.577350258827209,0,0,0.181443691253662,0,23.6586894989014,1.17462301254272,0,0.469878643751144,0,0,1,8.859375,0.262188702821732,0.0661547183990479,1397.10998535156,0,5.43751811981201,0.158829405903816,0,1,16.1585540771484,1.50568604469299,1,9.76341724395752,158,0.0646305605769157,0,1,0.5,8.00751972198486,0.262235879898071,5.21145153045654,0,0.0201003775000572,0,0,3.4562087059021,0,4.83511972427368,4,0,2.37260508537292,18.0072765350342,1.50258469581604,0,8,2,0.851229310035706,47.3967666625977,0,50.7024192810059,0,0,0,2413.10473632812,62.9798011779785,2,4.17361879348755,0,2863.34814453125,0,2,4242.75634765625,66.1001434326172
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InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,739.411865234375,10.5227279663086,361.030700683594,0.333333343267441,8.43072128295898,0.5,1.40452194213867,5.14706563949585,1.58225953578949,4.55936288833618,0.5,1.71770644187927,3.78272390365601,0,0,0,2.47126626968384,0,1,35.9099998474121,15,1.70471298694611,0.922798097133636,0.300789654254913,0,0,0,0,0,0,0.157453954219818,-0.0850270092487335,0.908560276031494,4.45943164825439,-0.0320557951927185,2.0800838470459,0,2.11262774467468,0.0512915141880512,3.30192732810974,0,0,2,,2.67232036590576,-0.0342541374266148,0,0,3.43565249443054,0,0.867978751659393,0,99,148,0,0,0,0,0,0.0555555559694767,0,9.09090900421143,0.272165536880493,0,0.205950379371643,0,0,0,3.59999990463257,0,0.0333333350718021,566.039978027344,0,1.9753086566925,0.114907123148441,0,0,7.31880331039429,0.614219546318054,0,3.94983816146851,52,0,1,1,0.333333343267441,3.31675934791565,0.210818514227867,2.45592308044434,2,0,0,0,1.44320571422577,0,0.5,0,0,0.770496428012848,2.30940103530884,0.393541038036346,0,2,0,0.0960515365004539,12.8544330596924,0,12.7443799972534,2,0,0,572.942687988281,16.8829479217529,3,0,0,638.022399902344,0,4,841.944946289062,16.6889133453369
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,1051.31408691406,24.0400447845459,920.039855957031,0,12.8364992141724,0.800000011920929,0.560572743415833,8.04091262817383,0.598572313785553,7.03268384933472,2.52506470680237,0.641880691051483,5.130539894104,0,0,2,3.62277698516846,0,2,68.1999969482422,22,2.73376631736755,1.61946988105774,1.0665534734726,0,0,0.333333343267441,1,0,0,0.502084016799927,-0.327963024377823,0.595275402069092,5.08746290206909,0.12147781252861,2.27924919128418,0,2.31178212165833,-0.0245032403618097,3.67871379852295,0,0,0,0,2.93033885955811,-0.0948633179068565,0,0,3.75760746002197,0,1.21298611164093,0,234,546,4,0,0,0,0,0.0833333358168602,0,15.0588235855103,0.25,0,0.117851130664349,0,0,0,7.43801641464233,0,0.0277777779847383,689.059997558594,0,5.01760005950928,0.0226804614067078,2,0,9.91417217254639,0.490821182727814,0,5.08764410018921,78,0,1,1,0.444444447755814,3.58656692504883,0.0305555555969477,1.79579615592957,1,0,0,0,1.07923436164856,0,3.96540641784668,0,0,0.688663840293884,5.91147565841675,0.304850846529007,0,7,0,0.15500682592392,20.8178520202637,0,19.9062843322754,1,0,0,776.541748046875,26.7597885131836,3,0.25,0,854.248291015625,0.977846026420593,2,1086.45166015625,27.036413192749
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,239.568893432617,4.02417182922363,72.6786575317383,0,5.81999111175537,0.666666686534882,0.182246178388596,3.9318516254425,0.178445711731911,2.91228413581848,0,0.128867506980896,2.30209517478943,0,0,0,1.59538793563843,,1,44.7000007629395,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,0,0.134822562336922,-0.061790119856596,0,4,-0.030154749751091,0,0,0.492799282073975,0.0311528146266937,0,0,0,4,,0.594861328601837,-0.0345791764557362,0,0,0.492799282073975,0,0.20412415266037,0,60,64,0,0,0,0,0,0.102062076330185,0,6.125,0,0,0.0721687823534012,0,0,1,3.11111116409302,0,0.0559016987681389,233.039993286133,,1.79999995231628,0.025000000372529,0,0,4.63110256195068,0.100000001490116,0.25,2.72213649749756,34,0,1.15470051765442,1,0.400000005960464,1.78531277179718,0,1.20885801315308,1,0,0,0,0.734680831432343,0,3.30192732810974,0,0,0.446945697069168,0,0.0788675099611282,0,0,0,0.020412415266037,9.85443305969238,0,9.5781946182251,0,0,,299.339477539062,10.5505771636963,0,0,0,315.014465332031,0,4,353.282562255859,8.35654258728027
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,27.2843933105469,0,0,0,4.28445720672607,0.5,0.0816496610641479,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,1,32.6699981689453,2,0,0,0,0,0,0,0,0,0,0.0653609186410904,-0.041026946157217,0.5,3.32192802429199,0.0393256060779095,0,0,0.40824830532074,-0.0309791192412376,0,0,0,0,,0,0,0,0,0,0,0.40824830532074,0,19,18,0,0,0,0,0,0,0,5,0,0,0,0,0,0,2.25,0,0,80.0299987792969,0,4,0,0,0,3.30267548561096,0.200000002980232,0,1.27700138092041,16,0,1,1,0.333333343267441,0.928863227367401,0,0.163299322128296,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.49444532394409,0,5.24582433700562,0,0,0,103.42862701416,4.88583660125732,2,0,0,89.8000946044922,0,0,79.2500381469727,2.66418385505676
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,3632.486328125,47.9851036071777,3387.58374023438,0,16.7338409423828,1,1.69828367233276,11.6090278625488,2.65164566040039,10.7621765136719,6.37087631225586,3.36120462417603,9.46805286407471,3.86431336402893,0,6,8.2356071472168,0,1,66.7600021362305,44,7.29465103149414,5.15149354934692,3.75248956680298,0,0,0,1,0,0,0.409369498491287,-0.195186823606491,0,5.58496236801147,0.036850418895483,0,0,4.69902896881104,-0.00970744155347347,0,0,5,0,0,8.4784049987793,-0.0202386006712914,0,0,13.1987810134888,0,1.80543994903564,0.0680413842201233,394,1164,12,0,0.0680413842201233,0,0,0.492833852767944,0,17.4156379699707,0.611773610115051,0,0.861536383628845,0.0255155190825462,1,0,6.95749998092651,0.0958191603422165,0.148728296160698,1129.0400390625,0,3.02140307426453,0.193665519356728,1,0,12.6391267776489,0.717335224151611,0,7.52967071533203,134,0.0255155190825462,0,0,0.5,5.71003770828247,0.190074488520622,4.31972551345825,0,0.0243760403245687,0,0,3.20492029190063,0,17.0366878509521,0,0,2.32557106018066,25.5196952819824,1.33225119113922,4.62402105331421,14,2,0.825172066688538,27.0978755950928,0,28.6604595184326,0,0,0,1788.55285644531,43.763298034668,0,0.348119169473648,1,2205.14819335938,0.721124768257141,0,3354.70263671875,48.317195892334
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,56.8419914245605,0,0,0,4.40577745437622,0.5,0.0754441767930984,2.8938467502594,0.0662912577390671,2.38962864875793,0,0,1.64384686946869,0,0,0,1.12993609905243,0,0,59.939998626709,2,0.288675129413605,0,0,0,1.31037068367004,0,1,0,0,0.143685355782509,-0.117957346141338,0,3.58496260643005,0.0580769814550877,0,0,0.40824830532074,-0.0119623141363263,0,0,0,1,0,0.433012694120407,0,0,0,0,0,0.288675129413605,0.144337564706802,29,26,0,0,0,0,0,0.144337564706802,1,4.16666650772095,0,0,0,0.0441941730678082,0,3,1.63265311717987,0,0.0220970865339041,114.040000915527,0,0.979591846466064,0,0,0,3.20710682868958,0.0625,1.88988161087036,1.70710682868958,26,0,0,0,0.333333343267441,1.03033006191254,0,0.566941738128662,0,0,0,0,0.309359222650528,0,0,0,0,0.0441941730678082,0.5,0,0,0,0,0,7.43995237350464,0,7.19091415405273,0,0,0,212.850067138672,8.77232265472412,0,0,0,221.123748779297,0,0,248.555191040039,2.52617335319519
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,122.012886047363,3.66978526115417,74.9450073242188,0,4.8284273147583,0.666666686534882,0,2.91421365737915,0,1.70710682868958,0,0,0.95710676908493,0,0,0,0.5,0,0,44.4500007629395,3,0.25,0,0,0,0,0,0,0,0,0.10820547491312,-0.0777033120393753,0,3.58496260643005,0.0275007374584675,1.5,0,0,-0.00359480432234704,0,0,0,1,0,0,-0.000386507163057104,0,0,0,0,0,0,38,35,0,0,0,0,0,0,0,6,0,0,0,0,0,0,5,0,0,70.0199966430664,0,5.33333349227905,0,0,1,4.16352224349976,0,0,1.96870362758636,18,0,0,1,0.400000005960464,0.903224468231201,0,0.414035707712173,0,0,0,0,0.176353126764297,0,1.65096366405487,1,0,0.079056940972805,0,0,0,0,0,0,12.4877414703369,0,7.00215578079224,0,0,0,248.743774414062,6.27964925765991,0,0,1,215.699356079102,0,1,169.27311706543,4.83597040176392
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,28.408899307251,0,0,0,5.154700756073,0.5,0.0539949238300323,2.64273452758789,0,2.48803377151489,1,0,1.33333337306976,0,4,0,0,0,0,0,4,0,0,0,0,0,0,2,0,0,0.3345066010952,-0.111502200365067,0,3.58496260643005,-0.1672533005476,0,0,1.33333337306976,0.111502200365067,0,0,0,0,0,0,0,0,0,0,0,0.666666686534882,0,24,29,0,0,0,0,0,0,0,6,0.333333343267441,0,0,0,0,0,2.22222232818604,0,0,5.03999996185303,0,3,0,0,0,2.5118579864502,0.0714285746216774,0,1.0059289932251,22,0,0,0,0.333333343267441,0.520821630954742,0.00510204071179032,0.142857149243355,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.0081768035889,0,7.32714033126831,0,0,0,55.0831069946289,11.3312282562256,0,0,2,52.2674255371094,0,0,53.1347694396973,10.0081768035889
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InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,4102.3662109375,53.0325355529785,3681.16674804688,0,17.0601139068604,1,2.07414174079895,11.4266519546509,3.05118560791016,11.2200775146484,13.1870088577271,4.04992532730103,9.62755584716797,1.85250663757324,0,7,8.69066524505615,0,1,38.7700004577637,48,7.78535461425781,5.75079965591431,4.37420654296875,0,0,0.25,1,0,0,0.557066082954407,-0.210522040724754,1.08364999294281,5.58496236801147,-0.0990970209240913,5.30222702026367,0,5.20828104019165,-0.232138082385063,7.42786931991577,0,4,0,0,9.3944845199585,0.530371069908142,1.63299322128296,0,15.2365789413452,0,2.55581068992615,0,399,1141,5,0,0.25,0,0,0.224656850099564,0,17.4156379699707,0.546985328197479,0,0.607585906982422,0,1,0,6.3106575012207,0,0.0768057405948639,1564.0400390625,0,2.82333326339722,0.170689880847931,2,2,14.2134103775024,1.33647608757019,0,7.93455600738525,138,0.117851130664349,0,0,0.5,6.65838050842285,0.168203353881836,4.58276700973511,1,0,0,0,3.42604804039001,0,5.80259275436401,3,0,2.55961799621582,17.2723503112793,1.5995512008667,1.65523326396942,9,0,1.04295885562897,26.6833953857422,0,29.1590156555176,0,0,0,1921.11511230469,45.6535682678223,4,0,0,2375.25170898438,0.40824830532074,2,3673.05615234375,52.3180313110352
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%2C1-6H2,1445.25231933594,100.779823303223,1380.51721191406,0,15.5960121154785,1,4.32536792755127,9.36352062225342,2.17406964302063,7.96694564819336,0.5,2.11522603034973,5.81284093856812,0,0,0,2.77195644378662,0,1,54.5699996948242,24,2.52378296852112,1.60339784622192,0.732962906360626,0,0,1.5,0,0,0,0.775110244750977,-0.584031879901886,0,5.32192802429199,0.415919959545135,0,0,2.914057970047,-0.225339785218239,0,0,0,6,6,2.76260256767273,-0.120746485888958,0,0,3.4160749912262,0,1.79280209541321,0,287,910,0,0,0.176776692271233,0,0,0,0,20,0,0,0,0,0,0,10.6875,0,0,776.109985351562,0,9.5625,0,3,0,20.0626068115234,1.88350570201874,0,11.9793787002563,86,0.0186432246118784,0,0,0.5,9.83447360992432,0,8.80783653259277,0,0,0,0,2.1695032119751,0,3.18856120109558,0,0,1.75757551193237,5.5027928352356,1.14420306682587,0,3,0,0.567844867706299,288.296844482422,0,63.6533355712891,3,0,0,1392.84375,85.2536849975586,0,0,0,1414.1875,1.5,6,1564.35595703125,203.039840698242
InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,651.739013671875,17.7090358734131,553.567321777344,0,10.1293916702271,1,0.443629264831543,6.66470384597778,0.506465673446655,6.25553274154663,2.52506470680237,0.414641737937927,4.85859775543213,0,0,2,3.76564860343933,0,2,,16,2.46063017845154,1.74958980083466,0.952015101909637,0,0.816496610641479,0.333333343267441,1,0.142857149243355,0,0.493952929973602,-0.286350935697556,0,4.80735492706299,-0.0646698474884033,0,0,2.28916168212891,0.292658805847168,0,0,0,0,0,2.90863704681396,-0.247293889522552,0,0,3.23302745819092,0,1.12200844287872,0.235702261328697,181,310,2,1,0,0,0,0.321975260972977,1,10.5155553817749,0.25,0,0.435857951641083,0.0634834766387939,0,2,4.24489784240723,0,0.0643191561102867,259.079986572266,0,2.34319519996643,0.060931321233511,1,0,6.81225776672363,0.267970412969589,1,3.67486381530762,72,0,0.365148365497589,0,0.5,2.52946448326111,0.0226729940623045,1.60345101356506,0,0,0,0,1.0183277130127,0,1,0,1,0.504290342330933,3.69772696495056,0.264328092336655,0,3,0,0.114575482904911,18.5378284454346,0,18.4600296020508,1,0,0,575.035888671875,27.0056133270264,0,0.5,0,667.781494140625,0.942809045314789,2,914.364440917969,21.0640640258789
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,241.509704589844,10.0438623428345,144.633926391602,0,7.27602100372314,0.666666686534882,0.203561648726463,4.21874380111694,0.151606187224388,3.20102000236511,0,0.0591247007250786,2.12665247917175,0,0,0,1.37965285778046,0,1,96.9800033569336,9,0.537457466125488,0,0,0,0.333333343267441,0,1,0.5,0,0.255220711231232,-0.131692856550217,0,4.16992521286011,0.0570121109485626,0,0,1.08925569057465,-0.0194794684648514,0,0,0,2,,1.20710682868958,-0.117917880415916,0,0,0.804737865924835,0,0.5,0,63,96,0,0,0,0,0,0,1,9,0.16666667163372,0,0,0,0,0,4.83950614929199,0,0,153.059997558594,0,3.55555558204651,0,0,0,4.61131620407104,0.120710678398609,0,2.21224331855774,34,0,1,1,0.400000005960464,1.25200533866882,0.0158113874495029,0.654852211475372,1,0,0,0,0.280117720365524,0,1,0,0,0.065618097782135,0.816496610641479,0,0,0,2,0,12.4033708572388,0,10.0761938095093,0,0,0,261.248962402344,11.8510341644287,0,0.646330416202545,0,263.628570556641,0,2,284.332672119141,11.7955665588379
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,2593.58520507812,31.9962768554688,2162.2861328125,0,16.4493827819824,1,1.84704899787903,10.9711637496948,2.30468845367432,10.4313611984253,4.67604637145996,2.7332706451416,8.50482082366943,1.55034387111664,0,4,6.37375259399414,0,1,46.5299987792969,37,5.43456125259399,3.42893862724304,2.62289619445801,0,0,0,1,0,0,0.366460055112839,-0.156364575028419,0.5,5.52356195449829,-0.146365821361542,3.04000782966614,0,4.8323769569397,0.165558815002441,2.34095144271851,0,5,3,0,5.68255567550659,-0.0218571331351995,2,0,7.62213659286499,0,2.14877486228943,0,463,1264,8,0,0.20412415266037,0,0,0.234708055853844,0,17.8111991882324,0.888561725616455,0,0.349584937095642,0,1,0,7.48611116409302,0.20412415266037,0.106586590409279,1703.03002929688,0,4.15879011154175,0.147498190402985,1,0,13.5811824798584,1.1556156873703,0,8.07384872436523,122,0.102062076330185,0,0,0.5,6.63018846511841,0.180415511131287,4.53993988037109,0,0.0186339002102613,0,0,3.20663666725159,0,16.3161487579346,0,0,2.37744426727295,20.8120422363281,1.32212722301483,1.79058766365051,12,1,0.8866206407547,25.3234062194824,0,26.3283672332764,1,0,0,1568.2294921875,39.0991134643555,2,0.5,1,1840.39624023438,0.666666686534882,2,2586.29077148438,40.5414886474609
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,529.642578125,10.6644620895386,458.259735107422,0,10.6484184265137,1,0.157735019922256,6.80806064605713,0.111535504460335,4.77696895599365,0,0.0788675099611282,3.24740028381348,0,0,0,1.83080685138702,0,1,32.6699981689453,12,1.16957592964172,0.738626778125763,0.459787994623184,0,0,0,0,0,0,0.0618683211505413,-0.0366798937320709,0.0909090936183929,4.80735492706299,0.0339780114591122,3.81913924217224,0,0.492799282073975,-0.0256960652768612,0,0,0,9,0,0.348461717367172,-0.00233474373817444,0,0,0.246399641036987,0,0.288675129413605,0,237,435,0,0,0,0,0,0,0,14,0,0,0,0,0,0,11.0769233703613,0,0,1187.03002929688,0,11,0,0,0,9.66663646697998,0.141421362757683,0,5.85312223434448,52,0,1,1,0.5,3.93777942657471,0,2.47465872764587,1,0,0,0,1.51533627510071,0,13.1851243972778,0,0,0.946504533290863,0,0.58089143037796,0,8,0,0.348252266645432,15.4944448471069,0,14.2458248138428,0,0,0,615.350280761719,14.0520219802856,2,0,0,600.62890625,0,2,588.972717285156,12.9965543746948
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,35.2940368652344,1,11.3944225311279,0,4.99156379699707,1,0.215165734291077,2.80806040763855,0.107582867145538,1.92166829109192,0,0,1.39384686946869,0,0,0,0.288675129413605,0,1,35.5299987792969,4,0,0,0,0,0,0.5,0,0,0,0.465965896844864,-0.445845037698746,0.25,3.58496260643005,0.371464520692825,0,0,0.577350258827209,-0.193221598863602,0,0,0,0,0,0.288675129413605,0.0346191860735416,0,0,0,0,0.288675129413605,0,29,31,0,0,0,0,0,0,0,6,0,0,0,0,0,0,3.20000004768372,0,0,91.0400009155273,0,3,0,2,0,4.80588388442993,0.107582867145538,0,2.75298833847046,20,0,0,0,0.5,2.08156394958496,0,1.05409252643585,0,0,0,0,0.263523131608963,0,0,0,0,0,0,0,0,0,0,0,13.9738206863403,0,12.9699382781982,0,0,0,59.896915435791,10.481086730957,2,0,0,51.3635177612305,1,0,46.7160263061523,5.32836771011353
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,467.438720703125,10.1587371826172,224.225357055664,0,7.56047773361206,0.666666686534882,0.463156819343567,4.71521425247192,0.491504997014999,4.16961240768433,1,0.390184938907623,3.03412985801697,0,0,2,2.33534574508667,0,2,45.8199996948242,12,1.34171581268311,0.565641164779663,0.240562617778778,0,0,0,0,0,0,0.065136082470417,0.00671548675745726,0,4.32192802429199,-0.0226951669901609,1.3731781244278,0,1.49826681613922,-0.0147978775203228,1.41421353816986,0,1,0,0,2.17455840110779,-0.00175177957862616,0,0,2.13370633125305,0,0.705118358135223,0,76,114,4,1,0,0,0,0.0833333358168602,0,8.10000038146973,0.232307806611061,0,0.131445854902267,0,0,0,3.40828394889832,0,0.0277777779847383,199.029998779297,0,1.99111115932465,0.0402003787457943,0,0,5.57311105728149,0.246155083179474,0,2.91610550880432,46,0,0,0,0.400000005960464,2.04359650611877,0.0480260848999023,1.31215047836304,0,0,0,0,0.768270313739777,0,3.96540641784668,0,0,0.382261961698532,4.29827976226807,0.118254981935024,0,5,0,0.0327086187899113,11.9089260101318,0,11.2731170654297,0,0,0,416.365631103516,14.7710237503052,1,0.5,0,455.863525390625,0,1,567.701110839844,13.8269233703613
InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,1859.51965332031,31.4238185882568,1463.32092285156,0,12.5769853591919,1,1.17214870452881,8.04091262817383,1.54383063316345,7.41695213317871,6.63197565078735,2.00089716911316,6.12906551361084,0,0,3,5.04838275909424,0,2,70.5,29,4.15119504928589,3.02827024459839,1.62775564193726,0,0,0,2,0,0,0.484933018684387,-0.172619238495827,0.16666667163372,5.08746290206909,0.0299207977950573,2.436678647995,0,3.26715970039368,-0.383951812982559,3.02611374855042,0,2,2,0,5.18520259857178,0.393608003854752,0,0,7.75214290618896,0,1.3893735408783,0,204,470,2,0,0,0,0,0.113402299582958,0,13.4320983886719,0.416814535856247,0,0.314383894205093,0,0,0,5.32544374465942,0,0.0414556711912155,752.049987792969,0,2.55999994277954,0.0965318158268929,0,0,9.80440139770508,0.576763868331909,0,5.53851985931396,88,0,0.5,0,0.5,4.11751079559326,0.0959113389253616,2.97862076759338,1,0,1,0,2.02296876907349,0,1.96925938129425,1,0,1.48792099952698,9.57081317901611,0.867717504501343,0,3,1,0.424282401800156,20.0433826446533,0,19.8272018432617,1,0,0,1048.52038574219,29.4599361419678,2,0.944940805435181,1,1239.33227539062,0,5,1773.66137695312,32.9862174987793
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,23.4958324432373,0,0,0,3.41421365737915,0.5,0,1.91421353816986,0,1,0,0,0.5,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0.0173531658947468,-0.0043382914736867,0,3,-0.00867658294737339,0,0,0,0.0043382914736867,0,0,0,0,0,0,0,0,0,0,0,0,0,14,10,0,0,0,0,0,0,0,4,0,0,0,0,0,0,3,0,0,3.01999998092651,2,4,0,0,0,3.26778674125671,0,0,1.38389337062836,10,0,0,0,0.333333343267441,0.566946685314178,0,0.321428567171097,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,19.4255065917969,0,6.90347480773926,0,0,0,120.742179870605,5.90347480773926,0,0,0,95.7451095581055,0,0,58.8698501586914,8.71275329589844
InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,646.311584472656,12.6644620895386,574.810729980469,0,12.0626316070557,1,0.157735019922256,7.80806064605713,0.111535504460335,5.48407554626465,0,0.0788675099611282,3.74740028381348,0,0,0,2.18436026573181,0,1,32.6699981689453,14,1.41957592964172,0.915403425693512,0.584787964820862,0,0,0,0,0,0,0.0618683211505413,-0.0366798937320709,0.0769230797886848,5,0.0339780114591122,4.00271654129028,0,0.492799282073975,-0.0256960652768612,0,0,0,11,0,0.348461717367172,-0.00233474373817444,0,0,0.246399641036987,0,0.288675129413605,0,319,656,0,0,0,0,0,0,0,16,0,0,0,0,0,0,13.0666666030884,0,0,1609.03002929688,0,13,0,0,0,11.080849647522,0.141421362757683,0,6.85312223434448,60,0,1,1,0.5,4.6448860168457,0,2.97465872764587,1,0,0,0,1.8688896894455,0,17.1586456298828,0,0,1.19650459289551,0,0.757668137550354,0,10,0,0.473252266645432,17.4944458007812,0,16.2458248138428,0,0,0,732.109069824219,16.0520210266113,2,0,0,717.381164550781,0,2,705.705749511719,14.9965543746948
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,1023.17156982422,25.4038944244385,886.213745117188,0,10.5520420074463,1,0.485017627477646,6.61339235305786,0.697168111801147,5.96255350112915,2.38110160827637,0.655602872371674,3.63973236083984,0,0,0,3.40121817588806,0,0,,16,2.16166663169861,1.70418262481689,0.670489072799683,0,0,0,2,0,0,0.360783010721207,-0.337742358446121,0.595275402069092,4.80735492706299,0.359437346458435,0.819827675819397,0,1.30262875556946,-0.39618182182312,3.46729731559753,0,0,1,0,2.45553708076477,0.28693875670433,0,0,2.7310836315155,0,1.10517168045044,0,166,319,0,0,0,0,0,0.0680413842201233,0,12.0714282989502,0,0,0.164266422390938,0,0,3,5.77777767181396,0,0.0180421955883503,718.059997558594,1,4.3878116607666,0.0365953594446182,0,0,9.39012813568115,0.533665716648102,4.0612621307373,5.11545133590698,64,0,0,2,0.5,3.60706901550293,0,1.68543088436127,0,0,0,0,1.23819923400879,0,0,0,0,0.682373344898224,1.07456994056702,0.463609933853149,0,1,0,0.144208952784538,23.5126934051514,0,17.6135902404785,2,0,0,820.031860351562,25.9030170440674,3,0,0,895.083557128906,0,4,1123.84509277344,21.7315120697021
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,170.74543762207,6.38383531570435,119.114356994629,0,6.56891393661499,0.666666686534882,0.221034348011017,3.66390252113342,0.269662320613861,3.14296913146973,0,0.0996624082326889,1.57069683074951,0,0,0,0.971404492855072,0,1,52.9000015258789,6,0.333333343267441,0,0,0,0,0,0,0,0,0.148202463984489,-0.0514361634850502,0.25,4,-0.0150112127885222,1,0,0.6910440325737,0.0180034972727299,1.15470051765442,0,0,1,,0.902368903160095,-0.0496573746204376,0,0,0.666666686534882,0,0.696923434734344,0,54,71,0,0,0,0,0,0,0,8,0,0,0,0,0,0,3.9375,0,0,233.039993286133,0,5,0,0,0,5.03434610366821,0.323995530605316,0,2.38981294631958,30,0,1,1,0.400000005960464,1.77089428901672,0,0.667832374572754,1,0,0,0,0.41572168469429,0,0,0,0,0.048240453004837,1,0,0,1,1,0,10.2689142227173,0,8.57791614532471,1,0,0,245.543685913086,9.71620559692383,2,0.200000002980232,0,239.752548217773,0,2,251.288970947266,7.55002069473267
InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,222.952270507812,10.5847434997559,127.536903381348,0,7.27602100372314,0.666666686534882,0.203561648726463,4.21874380111694,0.148143723607063,3.20102000236511,0,0.0527002476155758,2.12665247917175,0,1,0,1.37965285778046,0,1,76.75,9,0.537457466125488,0,0,0,0.333333343267441,0,1,0.5,0,0.266876935958862,-0.13503660261631,0,4.16992521286011,0.0543853454291821,0,0,1.08925569057465,-0.0157875139266253,0,0,0,2,,1.20710682868958,-0.126832947134972,0,0,0.804737865924835,0,0.5,0,63,96,0,0,0,0,0,0,1,9,0.16666667163372,0,0,0,0,0,4.83950614929199,0,0,124.059997558594,0,3.55555558204651,0,0,0,4.54206705093384,0.120710678398609,0,2.16327667236328,34,0,1,1,0.400000005960464,1.21738076210022,0.0158113874495029,0.639367640018463,1,0,0,0,0.26545050740242,0,1,0,0,0.0554574131965637,0.816496610641479,0,0,0,1,0,13.1309461593628,0,10.3258867263794,0,0,0,241.743118286133,12.1007270812988,0,0.25,0,245.457412719727,0,2,265.988586425781,12.0867547988892
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%2C1-2H3,1607.73693847656,16.3323707580566,1106.58752441406,0,11.7067422866821,0.800000011920929,1.2087961435318,7.57538747787476,1.19862878322601,7.05539989471436,5.26933193206787,1.42745113372803,5.94414329528809,0,0,6,4.03467750549316,0,0,52.0400009155273,24,3.39886808395386,2.18593811988831,1.32471287250519,0.111111111938953,0,0,0,0,0,0.0538342781364918,-0.0175249241292477,0.142857149243355,5,-0.00833664275705814,3.06523776054382,0,3.11453151702881,-0.00101510877721012,3.78969693183899,0,4,0,0,3.48781371116638,0.00022139296925161,0,0,4.9586329460144,0,1.27614235877991,0,230,440,6,0,0,0,0,0.136082768440247,0,12.4567470550537,0.416666656732559,0,0.350732952356339,0,0,0,5.10416650772095,0,0.0481125228106976,849.02001953125,0,2.83111119270325,0.0999465584754944,0,0,9.61880207061768,0.622008442878723,0,5.30341815948486,82,0,0,0,0.444444447755814,4.14273452758789,0.124002821743488,2.87293410301208,0,0,0,0,1.71052324771881,0,5.46963167190552,0,0,1.18796277046204,15.0080585479736,0.627955734729767,0,8,0,0.329027146100998,16.7199764251709,2,17.3323707580566,0,0,0,1078.5830078125,24.6647415161133,2,0,0,1235.54272460938,0,2,1686.6318359375,24.9971122741699
InChI%3D1S%2FC18H25NO6%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%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,3135.76635742188,53.9104270935059,3042.1279296875,0,18.1898708343506,0.5,2.67461323738098,11.9012327194214,3.43654584884644,10.8681240081787,7.17539262771606,3.42996501922607,10.0932712554932,2.47687101364136,0,0,7.70803689956665,0,2,96.3000030517578,46,5.21671295166016,3.9629693031311,2.98981118202209,0,0,0.200000002980232,4,0,0,0.842974901199341,-0.427885949611664,0.200000002980232,5.64385604858398,-0.00616595475003123,3.2093026638031,2,6.14030265808105,0.0275149717926979,3.49456715583801,0,2,6,0,9.12922191619873,0.0242754928767681,0.63245552778244,0,10.1778497695923,0,2.11449432373047,0.19245009124279,396,1297,0,0,0.117851130664349,0,0,0.383276641368866,0,19.7530860900879,0.975561857223511,0,0.594116032123566,0.127240225672722,1,0,7.93499994277954,0.16666667163372,0.225366085767746,2104.07006835938,0,3.70408153533936,0.301487296819687,2,2,14.6040258407593,1.14418661594391,0,8.69950199127197,134,0.0456435456871986,0,0,0.333333343267441,7.0288348197937,0.329530596733093,5.58913707733154,1,0.0398821197450161,0,0,3.85256600379944,0,6.79064464569092,2,0,2.34076189994812,17.0301761627197,1.45734167098999,2.16097092628479,4,2,0.92769855260849,30.0068016052246,0,30.1552925109863,3,0,0,1758.13452148438,45.8666915893555,2,1.28049027919769,2,2092.56127929688,1.90000247955322,6,3021.44165039062,55.0207138061523
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,301.876861572266,8.494553565979,191.92448425293,0,7.27602100372314,0.666666686534882,0.27824130654335,4.21874380111694,0.297906488180161,3.20102000236511,0,0.158441662788391,2.12665247917175,0,0,0,1.37965285778046,0,2,45.8199996948242,9,0.537457466125488,0,0,0,0,0,1,0,0,0.0521444082260132,-0.00174343504477292,0.200000002980232,4.16992521286011,-0.00744068343192339,2.80396580696106,0,1.08925569057465,-0.0075646466575563,0.816496610641479,0,0,2,0,1.20710682868958,-0.00805394724011421,0,0,0.804737865924835,0,0.5,0,63,96,0,1,0,0,0,0,0,9,0.16666667163372,0,0,0,0,0,4.83950614929199,0,0,289.029998779297,0,3.55555558204651,0,0,1,5.75527381896973,0.12855489552021,0,3.05344557762146,34,0,0,0,0.400000005960464,1.71437311172485,0.0152145158499479,1.0364955663681,0,0,0,0,0.583597242832184,0,1.65096366405487,2,0,0.218873172998428,2.38110160827637,0,0,2,0,0,10.9089260101318,0,9.27311706542969,0,0,0,325.473388671875,10.7710237503052,2,0.5,0,321.606689453125,0,2,337.726470947266,10.660737991333
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,537.389099121094,12.3289251327515,474.413299560547,0,9.94131088256836,1,0.182246178388596,6.34606504440308,0.207735031843185,4.26583766937256,0,0.182246178388596,3.009202003479,0,0,0,1.91861128807068,0,1,32.6699981689453,12,1.18972265720367,0.82887876033783,0.450523793697357,0,0,0,0,0,0,0.0583857148885727,-0.0322742648422718,0.100000001490116,4.70043992996216,0.0289573762565851,3.94930672645569,0,0.492799282073975,-0.0211942940950394,0,0,0,8,,0.594861328601837,-0.00434269802644849,0,0,0.492799282073975,0,0.20412415266037,0,174,314,0,0,0,0,0,0,0,13,0,0,0,0,0,0,10.0833330154419,0,0,1000.03002929688,0,8.33333301544189,0,0,0,8.95952987670898,0.100000001490116,0,5.42924308776855,48,0,1,1,0.5,3.44952630996704,0,2.15503239631653,1,0,0,0,1.28208804130554,0,9.65811824798584,0,0,0.697569608688354,0,0.466643810272217,0,6,0,0.231685176491737,14.4944448471069,0,13.2458248138428,0,0,0,570.298889160156,13.218207359314,2,0,0,562.29638671875,0,4,567.144653320312,13.3289251327515
InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,1320.46655273438,19.4121551513672,1015.91485595703,0,12.2507123947144,0.833333313465118,0.63097357749939,8.14786720275879,0.765062570571899,7.43030643463135,2.66940569877625,0.775111854076385,5.42332935333252,0,1,4,4.31927299499512,0,0,32.5900001525879,22,3.48821902275085,2.15834188461304,1.5127124786377,0,0,0,1,0,0,0.232618570327759,-0.111382842063904,0,5.08746290206909,0.00183405040297657,1.29867160320282,0,1.99328589439392,-0.00253596203401685,1.19921183586121,0,2,0,0,2.82330298423767,-0.00318893813528121,0,0,3.48612022399902,0,1.23438096046448,0,294,578,8,0,0,0,0,0.16666667163372,0,13.4320983886719,0.0833333358168602,0,0.23848395049572,0,0,0,6.25,0,0.0555555559694767,628.030029296875,0,4,0.0506993904709816,0,0,9.39119338989258,0.404196351766586,0,5.2525372505188,84,0,0,1,0.454545468091965,3.71278405189514,0.0277777779847383,2.33576250076294,0,0,0,0,1.55758905410767,0,9.90748405456543,0,0,1.02642393112183,14.960919380188,0.497108727693558,0,10,1,0.293966561555862,19.6365013122559,0,19.2462482452393,0,0,0,958.198059082031,26.5476837158203,1,0,1,1084.14855957031,0,1,1422.65295410156,23.8280334472656
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,532.935180664062,10.5462961196899,254.359100341797,0,8.43072128295898,1,0.424495458602905,5.10906076431274,0.356338948011398,4.7717170715332,1.65096366405487,0.353600591421127,3.58154726028442,0,0,3,2.19468545913696,0,2,92.0699996948242,14,1.74405467510223,0.978095650672913,0.336287319660187,0,0,0,0,0.200000002980232,0,0.181081563234329,-0.00498130731284618,0,4.45943164825439,-0.0401601046323776,0,0,2.12630128860474,-0.017931966111064,0,0,0,0,0,2.02068448066711,-0.0839555561542511,0,0,2.72215032577515,0,0.971404492855072,0,99,152,3,1,0,0,0,0.0680413842201233,0,9.09090900421143,0.333333343267441,0,0.175366476178169,0,0,0,3.59999990463257,0,0.0240562614053488,179.050003051758,0,2.21453285217285,0.0354054644703865,0,0,5.52032470703125,0.259686440229416,0,2.83907103538513,52,0,0,0,0.5,2.00022840499878,0.0339391753077507,1.22483849525452,0,0,0,0,0.645625233650208,0,1.65096366405487,0,0,0.394091933965683,5.85380077362061,0.142356008291245,0,6,1,0.0305836480110884,14.0433835983276,1,12.7713947296143,0,0,0,443.027709960938,17.767578125,0,0.814325273036957,0,492.999603271484,0,0,634.695434570312,17.2107582092285
InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,346.561798095703,20.9774398803711,320.957824707031,0.56462162733078,11.8449354171753,1,0.209531024098396,6.9135913848877,0.198431700468063,6.43796873092651,0,0.153724387288094,3.10926818847656,0,0,0,2.18477773666382,0,6,165.149993896484,14,1.71696293354034,0.925776898860931,0.736781120300293,0,0,0.908560276031494,0,0,0,0.397429376840591,-0.230479955673218,0,4.90689039230347,0.141419127583504,0,0,1.21957874298096,0.00772737246006727,0,0,0,2,0,1.33776438236237,-0.194886401295662,0,0,1.70570075511932,0,1.42886900901794,0,172,424,0,3,0,0,0,0,0,15,0,0,0,0,0,0,8.18685150146484,0,0,151.119995117188,0,10.2857141494751,0,3,0,7.00743913650513,0.209138229489326,0,3.27271676063538,62,0,0,0,0.5,1.98977029323578,0,0.966812252998352,0,0,0,0,0.51867014169693,0,0.5,0,0,0.255696803331375,2,0.0892033651471138,0,1,0,0.0338578522205353,23.0501861572266,0,19.9774703979492,1,0,0,314.39013671875,25.7971458435059,0,2.65669870376587,0,331.524932861328,4.69194936752319,2,379.246215820312,18.8704147338867
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,274.158325195312,9.32448959350586,172.440216064453,0,7.27602100372314,0.666666686534882,0.19438648223877,4.21874380111694,0.141088843345642,3.20102000236511,0,0.0691462531685829,2.12665247917175,0,0,0,1.37965285778046,0,1,76.75,9,0.537457466125488,0,0,0,0.333333343267441,0,1,0.5,0,0.163310885429382,-0.115903973579407,0,4.16992521286011,0.100237868726254,1.41421353816986,0,1.08925569057465,-0.10156112164259,0.25,0,0,1,,1.20710682868958,0.0342602729797363,0,0,0.804737865924835,0,0.5,0,63,96,0,0,0,0,0,0,1,9,0.16666667163372,0,0,0,0,0,4.83950614929199,0,0,153.050003051758,0,3.55555558204651,0,0,1,4.74145269393921,0.120710678398609,0,2.21251201629639,34,0,1,1,0.400000005960464,1.27604103088379,0.0158113874495029,0.645085036754608,1,0,0,0,0.280756294727325,0,1,1,0,0.0847126021981239,0.816496610641479,0,0,0,1,0,11.6289024353027,0,9.74410152435303,0,0,0,299.018615722656,11.5189418792725,0,0.25,1,298.062164306641,0,1,318.690551757812,11.4082860946655
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,810.793273925781,20.3727874755859,655.753112792969,0.16666667163372,12.4138488769531,1,0.511464953422546,8.05855083465576,0.549318671226501,7.57446479797363,1.55034387111664,0.385653704404831,5.75431346893311,0,0,2,4.50595331192017,0,3,124.220001220703,20,2.8917977809906,1.75651609897614,1.01843369007111,0,0,0,2,0,0,0.63248199224472,-0.331926554441452,0,5.08746290206909,-0.0476022139191628,0,0,2.72668361663818,0.119356773793697,0,0,0,1,0,3.53570580482483,0.0525446124374866,0,0,3.72042369842529,0,1.39516818523407,0.214076176285744,280,580,2,1,0,0,0,0.411866188049316,0,13.4320983886719,0.284517794847488,0,0.523541152477264,0.069376029074192,0,0,5.76000022888184,0,0.0809129029512405,304.089996337891,0,3.48444437980652,0.0591005310416222,0,1,8.30821895599365,0.340259999036789,0.333333343267441,4.42289352416992,86,0,1.33748066425323,2,0.5,3.04593586921692,0.0216940492391586,1.85359787940979,1,0,0,0,1.13159239292145,0,2.10257887840271,0,1,0.524005591869354,5.89347696304321,0.238036543130875,0,3,1,0.114852920174599,22.3122978210449,0,21.7924003601074,0,0,0,708.919311523438,31.5041694641113,0,0.946721136569977,2,812.459045410156,0.907166600227356,2,1088.00964355469,26.0607109069824
InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,2004.92431640625,36.8404197692871,1800.02136230469,0.766309440135956,11.568549156189,0.75,1.08203196525574,8.25401973724365,1.5310800075531,7.90294790267944,6.08364343643188,1.96647226810455,5.72209024429321,0,0,0,5.15855836868286,0,2,43.1699981689453,29,4.21790742874146,2.47045612335205,1.45665061473846,0,0,0,5,0,0,0.514885008335114,-0.217502370476723,0,5.08746290206909,-0.178406208753586,0,0,2.898118019104,0.191740557551384,0,0.866025388240814,0,3,0,5.16036033630371,0.00221714284271002,0,0.5,8.11326122283936,0,1.28645730018616,0,217,461,0,0,0,0,0.670820415019989,0.803452134132385,0,10.8800001144409,0.437474399805069,0.335410207509995,1.49169266223907,0,0,0,3.74609780311584,0,0.312860637903214,817.049987792969,0,1.86555624008179,0.475481152534485,0,1,9.47812843322754,0.621719896793365,0,6.05378532409668,102,0,0,0,0.428571432828903,4.88131093978882,0.138439759612083,2.81718921661377,3,0,0,0,2.12561440467834,0,5.13504266738892,6,0,1.43304240703583,11.8415718078613,0.812445163726807,0,0,0,0.452179193496704,19.6289024353027,0,22.1598510742188,0,0,0,1128.74523925781,24.3254795074463,0,0.200000002980232,0,1425.11242675781,0,6,1714.06115722656,33.3458671569824
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,62.833869934082,0,0,0,4.28445720672607,0.5,0.327326834201813,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0.0280767232179642,-0.0164020527154207,0.5,3.32192802429199,0.00947097409516573,1,1,0.40824830532074,-0.00710728205740452,2,0,0,0,0,0,0,0,0,0,0,0.40824830532074,0,19,18,0,0,0,0,0,0,0,5,0,0,0,0,0,0,2.25,0,0,101.01000213623,1,4,0,0,1,4.21124362945557,0.288675129413605,0,1.94332885742188,16,0,0,0,0.333333343267441,1.40467715263367,0,0.654653668403625,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,12.7127532958984,0,5.95173740386963,0,0,0,202.214141845703,5.95173740386963,2,0,1,177.264175415039,0,2,156.362060546875,5.90347480773926
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0,0,0,0,2.70710682868958,1,0,1.41421353816986,0,0.70710676908493,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0293095912784338,-0.0118375355377793,0,2.58496260643005,-0.00281726010143757,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,0,0,43.0099983215332,0,0,0,0,0,3.67106771469116,0,0,2.09583687782288,6,0,0,0,0.5,1.38873016834259,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46.2580909729004,0,7.65267562866211,0,0,0,111.527198791504,6.65267562866211,1,0,0,78.1987609863281,0,2,31.3256549835205,0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,511.763366699219,9.16246128082275,331.091003417969,,8.26758480072021,0.75,,5.18154048919678,,4.75544691085815,0.965489387512207,,2.94016623497009,0,,2,2.23148417472839,,,52.8199996948242,11,1.74555850028992,0.788991153240204,0.532657027244568,0,0,0,1,0,,0.223567694425583,-0.105715855956078,0,4.45943164825439,0.0160901062190533,0.894427180290222,0,1.05047678947449,-0.0116178514435887,1.14471423625946,0,0,0,,1.38447082042694,-0.0537859573960304,0,0,,,0.901047587394714,0,115,166,4,,0,0,0,0.0833333358168602,,9.09090900421143,0,0,0.142258897423744,0,,,4.13265323638916,0,0.0277777779847383,290.029998779297,,3.26530623435974,0.0248451996594667,,0,6.15104198455811,0.249071195721626,0,3.21579432487488,50,0,0,,0.428571432828903,2.17541480064392,0,1.14061212539673,,0,,,0.71400249004364,,3.30192732810974,0,,0.431203037500381,6.29469060897827,0.141808107495308,0,6,,0.0676819086074829,12.9089260101318,,11.9965543746948,0,0,,492.451721191406,16.0482978820801,1,0.142857149243355,1,529.390014648438,0,1,645.596069335938,12.3286466598511
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,404.566558837891,14.708324432373,312.366851806641,0,8.69023418426514,0.75,0.225358620285988,5.25674867630005,0.234326258301735,3.72296214103699,0,0.170290693640709,2.73259806632996,0,0,0,1.95284569263458,0,1,85.4899978637695,12,0.925528645515442,0.284517794847488,0.0833333358168602,0,0,0,1,0,0,0.305188626050949,-0.188027054071426,0,4.45943164825439,0.112496584653854,0.965489387512207,0,1.06903564929962,-0.0670111775398254,0.333333343267441,0,0,3,0,1.49162459373474,-0.105968192219734,0,0,1.38388347625732,0,0.402368932962418,0,103,172,0,0,0,0,0,0,0,11,0.117851130664349,0,0,0,0,0,6.69421482086182,0,0,331.059997558594,0,4.44444465637207,0,0,0,6.2656364440918,0.115432038903236,0.333333343267441,3.20918464660645,42,0,1.41421353816986,2,0.428571432828903,1.70274019241333,0.0141421351581812,0.940762579441071,1,0,0,0,0.495105147361755,0,1.10520946979523,0,0,0.192866832017899,1.31037068367004,0.0640766695141792,0,0,2,0.0158113874495029,14.4033708572388,0,12.2423791885376,0,0,0,377.940277099609,14.017219543457,1,0.646330416202545,0,384.403167724609,0,4,420.789245605469,15.2938442230225
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,512.227355957031,16.5420475006104,440.531280517578,0,10.1044483184814,0.800000011920929,0.205973833799362,6.25674867630005,0.222784593701363,4.43006896972656,0,0.194541275501251,3.25160050392151,0,0,0,2.23858118057251,0,2,58.9700012207031,14,1.11214172840118,0.689826428890228,0.344913214445114,0,0,0,1,0,0,0.33426496386528,-0.267100095748901,0.111111111938953,4.70043992996216,0.214601621031761,2.81280064582825,0,1.06903564929962,-0.166394397616386,0.471404522657394,0,0,5,,1.45710682868958,0.0677917003631592,0,0,1.3148478269577,0,0.402368932962418,0,159,290,0,0,0,0,0,0,0,13,0.117851130664349,0,0,0,0,0,8.59171581268311,0,0,628.049987792969,0,6.12244892120361,0,1,0,8.15470600128174,0.107978478074074,0,4.53354597091675,50,0,1,1,0.444444447755814,2.61081862449646,0.0117851132526994,1.55059254169464,1,0,0,0,0.87500262260437,0,3.9779007434845,0,0,0.42969337105751,1.67081260681152,0.238839402794838,0,3,0,0.10501516610384,16.0433826446533,0,14.2421007156372,0,0,0,484.14404296875,16.2655143737793,2,0.25,0,486.997894287109,0.70710676908493,4,520.349060058594,17.2659473419189
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0,0,0,0,3.5773503780365,1,0,1.73205077648163,0,1.73205077648163,0,0,0,0,0,0,0,0,0,62.6500015258789,0,0,0,0,0,0,0,1,0,0,0.0396737493574619,-0.0134777948260307,0,3,-0.00635908078402281,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0.577350258827209,0,9,9,0,0,0,0,0,0,1,4,0,0,0,0,0,0,1.33333337306976,0,0,52.0200004577637,0,,0,0,0,3.34164071083069,0.335410207509995,0,1.42082035541534,12,0,0,0,0.5,1.25623059272766,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.4877414703369,0,4.83597040176392,0,0,0,162.695770263672,6.94943475723267,1,0,1,134.804580688477,0,1,103.386726379395,0
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,874.680114746094,35.1359329223633,520.7177734375,0,8.309401512146,0.666666686534882,2.02906656265259,4.46410179138184,1.75142049789429,4.20626735687256,3.96540641784668,2.07920145988464,2.93247842788696,0,0,0,1.2142448425293,0,0,0,12,0.444444447755814,0,0,0,0,0,4,0,0,0.148995578289032,-0.0612578578293324,0,4.32192802429199,-6.364424189087e-05,0,1,2.42848968505859,0.000172497937455773,2.14913988113403,0,0,0,0,2.26581168174744,-0.0604181848466396,0,0,2.60712242126465,0,1.05156683921814,0,70,121,0,0,0,0,0,0,0,10,0.496011286973953,0,0,0,0,0,4,0,0,54.0499992370605,5,3.11111116409302,0,0,0,8.66946697235107,0.909593820571899,0,4.08473348617554,42,0,0,0,0.400000005960464,3.73655438423157,0.413815498352051,2.38946056365967,0,0,0,0,0.888375282287598,0,0,1,0,0.321428567171097,0,0,0,0,0,0,48.5637664794922,0,18.7586860656738,0,0,0,802.017272949219,39.1359329223633,1,0,2,843.957580566406,0,1,1001.26330566406,43.0394058227539
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,786.245300292969,10.9971113204956,535.936096191406,0,9.63998222351074,0.800000011920929,0.238799259066582,6.94948959350586,0.259384572505951,5.58542203903198,0.333333343267441,0.236179545521736,4.43265295028687,0,0,2,3.42303419113159,0,0,24.7199993133545,15,2.70790815353394,1.28445708751678,0.870790839195251,0,0,0,0,0,0,0.100148089230061,0.00117378542199731,0,4.80735492706299,-0.0621533803641796,0,0,0.866025388240814,-0.00502108177170157,0,0,0,0,0,1.18728744983673,0.0115900654345751,0,0,1.33742988109589,0,0.40824830532074,0,212,343,10,0,0,0,0,0.20412415266037,0,10.5155553817749,0,0,0.144337564706802,0,0,0,5.77777767181396,0,0.0641500279307365,443.019989013672,0,3.59183669090271,0.0286887660622597,0,0,7.66792964935303,0.149071201682091,1,4.46858072280884,66,0,0,2,0.444444447755814,2.871098279953,0,1.79332733154297,0,0,0,0,1.10479164123535,0,12.7378730773926,0,0,0.694594323635101,7.16293048858643,0.21729202568531,0,12,0,0.114548899233341,14.7199764251709,0,15.6923589706421,0,0,0,724.2197265625,18.9971122741699,0,0,0,789.3232421875,0,0,946.122192382812,16.3294811248779
InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,31.8128147125244,0,0,0,4.28445720672607,0.5,0.0456435456871986,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,0,53.310001373291,2,0,0,0,0,0,0,1,0,0,0.259615421295166,-0.229266658425331,0,3.32192802429199,0.142307981848717,0,0,0.40824830532074,-0.0428490415215492,0.5,0,0,0,0,0,0,0,0,0,0,0.40824830532074,0,19,18,0,0,0,0,0,0,1,5,0,0,0,0,0,0,2.25,0,0,61.0299987792969,0,4,0,1,0,2.85546183586121,0.0456435456871986,0,1.08597922325134,16,0,0,0,0.333333343267441,0.509276688098907,0,0.193349167704582,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,6.90892601013184,0,5.16246128082275,0,0,0,93.8053283691406,5.88140106201172,1,0,0,81.2131805419922,0.5,0,72.0409851074219,2.49827718734741
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0,0,0,0,2.70710682868958,1,0,1.41421353816986,0,0.70710676908493,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.104592353105545,-0.0697282329201698,0,2.58496260643005,0.0174320582300425,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,0,0,10.0200004577637,2,0,0,0,0,2.97489356994629,0,0,1.60356748104095,6,0,0,0,0.5,0.909137308597565,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18.4255065917969,0,5.90347480773926,0,0,0,91.8749542236328,8.71275329589844,0,0,0,64.7898406982422,0,0,24.6561908721924,0
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%2C1H3,2815.28833007812,42.7606887817383,2709.72338867188,1,16.2338409423828,0.666666686534882,1.10123932361603,11.236382484436,1.6854362487793,9.47519779205322,4.68954133987427,2.15956854820251,8.28871440887451,0,0,2,7.2416205406189,0,2,40.6199989318848,37,5.93089008331299,3.83419013023376,2.73833060264587,0,0,0,2,0,0,0.353176176548004,-0.12696361541748,0,5.52356195449829,-0.0523943454027176,2.13182950019836,0,3.24205446243286,-0.028117498382926,0.913967549800873,0,1,3,0,6.18063640594482,0.048309899866581,0,0,9.50682735443115,0,1.07653844356537,0.0641500279307365,380,1109,10,0,0,0,0,0.451859205961227,0,17.8111991882324,0.433583050966263,0,0.63146436214447,0.0288675129413605,0,0,8.39273357391357,0,0.137000188231468,1519.0400390625,0,3.81944441795349,0.149133294820786,0,0,13.1830968856812,0.456542521715164,0,8.01674842834473,118,0,0,0,0.400000005960464,5.66599464416504,0.10667135566473,4.06157636642456,2,0,0,0,2.87698173522949,0,17.9505424499512,0,0,2.0102436542511,18.2539119720459,1.13316130638123,0,15,0,0.694051146507263,25.268913269043,0,26.6889133453369,1,0,0,1599.06652832031,37.4329681396484,1,0.25,2,1895.3642578125,0,1,2687.67358398438,41.7613372802734
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%2C1H3,2515.92114257812,34.3729400634766,1942.91186523438,0,12.861442565918,1,1.38155233860016,8.6090612411499,1.8607474565506,7.98535537719727,13.8563365936279,2.42774963378906,7.46243953704834,0,0,6,6.25888252258301,0,2,60.1599998474121,35,5.26281070709229,3.4858717918396,2.42994666099548,0,0,0,2,0,0,0.270862251520157,-0.0393170639872551,0,5.16992521286011,-0.0155247217044234,1.22054314613342,0,3.985595703125,-0.0846310555934906,2.41710042953491,0,5,0,0,6.73738718032837,-0.109173581004143,0,0,10.8864765167236,0,1.33241188526154,0,237,519,6,0,0,0,0,0.175925925374031,0,13.0050001144409,0.601001560688019,0,0.445511013269424,0,0,0,4.83555555343628,0,0.0642361119389534,655.030029296875,0,1.98347103595734,0.129106134176254,0,0,9.85794830322266,0.597574770450592,0,5.68495750427246,100,0,0,0,0.5,4.42252826690674,0.155536323785782,3.35151839256287,0,0,0,0,2.3164176940918,0,5.15518665313721,2,0,1.65098083019257,15.9953508377075,0.93836784362793,0,7,0,0.546919941902161,19.9089260101318,1,20.8303699493408,0,0,0,1291.48315429688,31.660737991333,1,0.200000002980232,0,1571.24890136719,0,1,2338.84375,38.321475982666
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,2240.19482421875,27.9962768554688,1857.11157226562,0,18.1649265289307,0.875,2.29137563705444,11.2200508117676,3.15134692192078,10.5079345703125,1.97008371353149,3.1732976436615,7.01395225524902,1.32402980327606,0,0,5.15379476547241,0,1,26.2999992370605,31,3.14590311050415,2.64973950386047,1.09547412395477,0,0,0,5,0,0,0.283362030982971,-0.17776820063591,2.0915675163269,5.58496236801147,0.0595415756106377,11.431601524353,4,3.59375286102295,-0.0149074355140328,6.3576922416687,0,0,4,0,5.07159423828125,-0.0144465304911137,1.72758090496063,0,5.3940372467041,0,2.38962864875793,0,569,1709,0,0,0.20412415266037,0,0,0.0589255653321743,0,22.0416660308838,0.367851138114929,0,0.218443363904953,0,1,0,10.87109375,0.0833333358168602,0.0441941730678082,2584.02001953125,0,8.79238796234131,0.158098042011261,1,6,16.1090259552002,1.62271893024445,0,8.75565433502197,112,0.176776692271233,0,0,0.466666668653488,7.28530263900757,0.225261896848679,4.46549701690674,0,0.0510310381650925,0,0,2.9908652305603,0,10.9012756347656,6,0,1.62169170379639,12.6900701522827,1.20536088943481,2.61049914360046,3,0,0.37843519449234,25.5489387512207,0,24.9962768554688,0,0,0,1637.86596679688,33.7707443237305,6,0,1,1798.31701660156,0.5,7,2320.2080078125,31.6641845703125
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,539.649047851562,13.9017562866211,293.870300292969,0,8.43072128295898,0.666666686534882,0.398336470127106,5.10906076431274,0.402203172445297,4.80337953567505,1.65096366405487,,3.37654876708984,0,,3,2.50549149513245,,,92.0699996948242,14,1.89818668365479,0.653482377529144,0.307529658079147,0,0,0,0,0.25,,0.187772318720818,0.00578310946002603,0,4.45943164825439,-0.0449167415499687,0,0,1.85140001773834,-0.0886714607477188,0,0,0,0,,2.5294976234436,-0.0249165501445532,0,0,3.35758996009827,,0.993793487548828,0,89,148,3,,0,0,0,0.0680413842201233,,9.09090900421143,0.232307806611061,0,0.175366476178169,0,0,,3.59999990463257,0,0.0240562614053488,179.050003051758,,2.21453285217285,0.0354054644703865,,0,5.52032470703125,0.262592285871506,0,2.83907103538513,52,0,0,,0.400000005960464,2.00526142120361,0.0274249538779259,1.19616663455963,,0,,,0.686696887016296,,1.65096366405487,0,,0.404188603162766,5.85380077362061,0.114351935684681,0,6,,0.0311635658144951,14.0433835983276,1,12.7713947296143,0,0,,444.764465332031,17.767578125,0,0.944940805435181,0,495.660827636719,0,0,639.095947265625,17.2107582092285
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0,0,0,0,3.5773503780365,1,0,1.73205077648163,0,1.73205077648163,0,0,0,0,0,0,0,0,0,44.0800018310547,0,0,0,0,0,0,0,1,0,0,0.0965122357010841,-0.0441818237304688,0,3,-0.00407429318875074,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0.577350258827209,0,9,9,0,0,0,0,0,0,1,4,0,0,0,0,0,0,1.33333337306976,0,0,52.0200004577637,0,,0,0,0,2.44721364974976,0.111803397536278,0,0.973606824874878,12,0,0,0,0.5,0.585410177707672,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5.13445711135864,0,3.49827718734741,0,0,0,79.0419998168945,4.0517430305481,1,0,1,64.1731872558594,0,1,52.4556083679199,0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1046.67150878906,14.7821063995361,718.500915527344,0,10.6733617782593,1,0.554505228996277,7.23718357086182,0.540796756744385,6.48749780654907,1.53261888027191,0.602014720439911,4.93752384185791,0,0,4,3.60103964805603,0,0,35.25,18,3.21497464179993,1.65425360202789,1.06531405448914,0,0,0,0,0,0,0.226807937026024,-0.0856026187539101,0,4.90689039230347,-0.0193824786692858,0,0,1.62954914569855,-0.012159657664597,0,0,0,0,0,1.96420383453369,-0.0921676307916641,0,0,2.76322031021118,0,0.985598564147949,0,240,404,8,0,0,0,0,0.16666667163372,0,11.484375,0,0,0.284517794847488,0,0,0,5.36507940292358,0,0.0555555559694767,466.029998779297,1,3.5,0.0702150091528893,1,0,8.73829460144043,0.421290040016174,0,4.9066047668457,74,0,0,0,0.5,3.56145358085632,0,2.18141603469849,0,0,0,0,1.30057799816132,0,8.69190216064453,0,0,0.918176889419556,12.3619976043701,0.361859768629074,0,12,0,0.180626302957535,23.8472099304199,1,18.7821063995361,0,0,0,867.363525390625,26.5642127990723,0,0,0,963.750732421875,0,0,1225.615234375,23.5642127990723
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,112.257606506348,4.21764993667603,54.1669654846191,0,5.69867038726807,0.666666686534882,0.157735019922256,3.30806040763855,0.085546188056469,2.30209517478943,0,0.0182574186474085,1.47839784622192,0,0,0,0.696923434734344,0,1,52.9000015258789,5,0.20412415266037,0,0,0,0,0,0,0,0,0.158046767115593,-0.059879194945097,0,3.80735492706299,-0.0158050321042538,0.816496610641479,0,0.492799282073975,0.0271127112209797,0,0,0,2,,0.40824830532074,-0.0589582063257694,0,0,0.20412415266037,0,0.288675129413605,0,45,50,0,0,0,0,0,0,0,7,0,0,0,0,0,0,4.16666650772095,0,0,154.039993286133,0,3.83999991416931,0,0,0,4.16410255432129,0.141421362757683,0,1.96224331855774,24,0,1,1,0.400000005960464,1.18651235103607,0,0.562991499900818,1,0,0,0,0.185546189546585,0,1,0,0,0.0182574186474085,0,0,0,0,1,0,9.26891422271729,0,7.57791662216187,0,0,0,181.283050537109,7.38411378860474,1,0.200000002980232,0,171.201019287109,0,2,163.016357421875,6.38383531570435
InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,632.646728515625,25.4611034393311,518.903930664062,0,10.430721282959,0.75,0.634818494319916,5.98526954650879,0.538956046104431,5.26460075378418,0.965489387512207,0.381697088479996,3.25796985626221,0,0,0,2.34114027023315,0,1,85.4899978637695,15,0.959681570529938,0.426346361637115,0.358304977416992,0,0,0,1,0,0,0.34562623500824,-0.202249526977539,0.142857149243355,4.70043992996216,0.104724012315273,0.63245552778244,0,1.82679963111877,-0.127821713685989,2.18224716186523,0,0,1,0,2.51716542243958,0.0498066768050194,0,0,2.09006261825562,0,1.11336660385132,0,133,272,0,0,0,0,0,0,0,13,0.232307806611061,0,0,0,0,0,6.45333337783813,0,0,420.070007324219,1,5.33333349227905,0,0,0,8.14001655578613,0.577800571918488,0.333333343267441,4.10362243652344,54,0,1.41421353816986,2,0.428571432828903,3.1215512752533,0.077012374997139,1.31169557571411,1,0,0,0,0.669717490673065,0,0,0,0,0.260017931461334,1.5,0.118283443152905,0,1,2,0.0835764557123184,24.1161251068115,0,16.1941165924072,2,0,0,560.079223632812,22.7433204650879,2,0.577757060527802,0,586.116027832031,0,4,685.151123046875,22.8540382385254
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,301.99365234375,6.49455308914185,126.101943969727,0,6.69023466110229,0.666666686534882,0.189957499504089,4.30453062057495,0.16965363919735,3.6421070098877,0,,2.59263896942139,0,,1,1.80083346366882,,,45.8199996948242,9,1.25044357776642,0.451184451580048,0.235702261328697,0,0,0,0,0,,0.065277062356472,0.00701689021661878,0,4.16992521286011,-0.0229502823203802,0,0,1.04044008255005,-0.0154836475849152,0,0,0,0,,1.05473780632019,-0.00118250551167876,0,0,1.04044008255005,,0.5,0,69,88,5,,0,0,0,0.102062076330185,,7.11111116409302,0.16666667163372,0,0.0589255653321743,0,0,,3.23966932296753,0,0.0320750139653683,124.029998779297,,2,0.0143443830311298,,0,4.65046167373657,0.111803397536278,0,2.49943876266479,40,0,0,,0.400000005960464,1.59265899658203,0.0124225998297334,0.967012107372284,,0,,,0.549710214138031,,6.08364343643188,0,,0.312413334846497,3.04182171821594,0.0692608058452606,0,6,,0.0234242789447308,10.9089260101318,0,10.2731170654297,0,0,,326.585784912109,12.7710237503052,0,0.5,0,350.343994140625,0,0,409.316162109375,10.660737991333
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,211.328048706055,4.21764993667603,63.7756233215332,0,5.81999111175537,0.666666686534882,0.182246178388596,3.9318516254425,0.16547004878521,2.91228413581848,0,0.105219885706902,2.30209517478943,0,0,0,1.59538793563843,0,1,41.9000015258789,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,0,0.246514722704887,-0.114698752760887,0,4,-0.0674794390797615,0,0,0.492799282073975,0.0658413767814636,0,0,0,4,,0.594861328601837,-0.0525126047432423,0,0,0.492799282073975,0,0.20412415266037,0,60,64,0,0,0,0,0,0.102062076330185,0,6.125,0,0,0.0721687823534012,0,0,0,3.11111116409302,0,0.0456435456871986,200.039993286133,0,1.79999995231628,0.020412415266037,1,0,4.53935098648071,0.100000001490116,0,2.59238004684448,34,0,1,1,0.400000005960464,1.64768517017365,0,1.10294711589813,1,0,0,0,0.635363698005676,0,3.30192732810974,0,0,0.364929646253586,0,0.0643950551748276,0,0,0,0.0166666675359011,10.2689142227173,0,9.91000843048096,0,0,0,262.876770019531,10.8823909759521,0,0,0,277.3349609375,0.200000002980232,4,311.561798095703,8.55002021789551
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,3314.45043945312,53.1858177185059,3050.47338867188,0,15.7148141860962,0.800000011920929,2.01895928382874,11.1858720779419,3.26357293128967,10.5820302963257,21.3672943115234,3.96599912643433,9.92727088928223,0,0,5,9.53385257720947,0,2,71.0599975585938,44,7.65975141525269,6.33019351959229,5.1583833694458,0,0,1.51622176170349,2,0,0,0.874386966228485,-0.426560372114182,0,5.52356195449829,0.162557229399681,0.908832609653473,0,4.77183055877686,-0.390155106782913,2.4911732673645,0,5,2,0,9.372727394104,0.457783937454224,0,0,13.8004693984985,0,1.71298611164093,0.29264360666275,371,999,1,0,0,0,0,0.661460280418396,0,15.2702331542969,0.563091933727264,0,1.16455733776093,0.162714943289757,0,0,5.5,0,0.263788491487503,1175.06005859375,0,2.08284020423889,0.357752442359924,4,2,12.4051551818848,0.797630667686462,0,7.66728591918945,138,0,0,0,0.444444447755814,6.22032785415649,0.200447961688042,5.1489052772522,0,0,0,0,4.142991065979,0,2.52726197242737,2,0,2.76151323318481,16.7302055358887,1.88165390491486,0,6,0,1.29783916473389,27.6468143463135,0,30.3209190368652,4,0,0,1635.28662109375,47.8661346435547,1,0.25,2,2078.9736328125,1.44741547107697,1,3283.14013671875,50.6418380737305
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,700.335083007812,8.99627590179443,352.019012451172,0,7.68179845809937,1,0.441986858844757,5.36017322540283,0.569400668144226,4.72284078598022,1.65096366405487,0.627074122428894,3.80187177658081,0,0,2,3.1080687046051,0,1,26.2999992370605,14,2.60960268974304,1.43704426288605,0.811929047107697,0,0,0,1,0,0,0.262897163629532,-0.156746551394463,0,4.45943164825439,0.0508396066725254,0,0,1.29197371006012,-0.0131265455856919,0,0,1,2,0,1.95425176620483,-0.0113057093694806,0,0,2.71106457710266,0,0.622008442878723,0,108,144,4,0,0,0,0,0.151374712586403,0,7.63888883590698,0.0833333358168602,0,0.282117545604706,0,0,0,3.1640625,0,0.0532932952046394,290.019989013672,0,1.60000002384186,0.0708615332841873,1,0,6.04011106491089,0.219913199543953,0,3.64682960510254,56,0,0,0,0.5,2.58179330825806,0.0240562614053488,1.79486393928528,0,0,0,0,1.22033607959747,0,6.63197565078735,0,0,0.839010834693909,8.44211196899414,0.366250514984131,0,7,0,0.177149802446365,12.5489377975464,0,12.9962759017944,0,0,0,552.516235351562,18.1028366088867,0,0,1,629.067138671875,0.5,0,830.081115722656,15.6604595184326
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1375.40869140625,15.6719408035278,951.536987304688,0,10.6733617782593,1,0.897750914096832,7.23718357086182,1.01845073699951,6.48749780654907,1.53261888027191,1.23275125026703,4.93752384185791,0,0,4,3.60103964805603,0,0,77.3399963378906,18,3.21497464179993,1.65425360202789,1.06531405448914,0.100000001490116,0,0,0,0,0,0.0795257166028023,-0.0273062065243721,0,4.90689039230347,-0.00603343173861504,0,0,1.62954914569855,-0.00597999105229974,0,0,0,0,0,1.96420383453369,-0.0344064123928547,0,0,2.76322031021118,0,0.985598564147949,0,240,404,8,0,0,0,0,0.16666667163372,0,11.484375,0,0,0.284517794847488,0,0,0,5.36507940292358,0,0.0555555559694767,574.030029296875,0,3.5,0.100116394460201,0,0,8.99824714660645,0.600698351860046,0,5.44482946395874,74,0,0,0,0.5,4.38706636428833,0,3.01163721084595,0,0,0,0,2.02431726455688,1,8.69190216064453,0,0,1.59137761592865,12.3619976043701,0.807720065116882,0,12,0,0.476289659738541,21.847728729248,2,19.6719417572021,0,0,0,1104.96435546875,28.3438816070557,0,0,0,1239.86193847656,0,0,1581.14050292969,25.3438816070557
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%2C21-22H2,2867.443359375,30.498556137085,2584.720703125,0,15.5267333984375,1,1.07362878322601,10.6310300827026,1.43117260932922,9.63720607757568,6.25644588470459,1.76343166828156,7.81453371047974,0,0,4,6.16699028015137,0,0,75.8899993896484,33,5.49236536026001,3.44690561294556,2.60947561264038,0.300000011920929,0,0,3,0,0,0.0904344841837883,-0.0286737103015184,0,5.45943164825439,-0.0131193269044161,0,2,2.98060655593872,-0.00534767517820001,0,0,2,0,0,4.43136072158813,-0.0140468338504434,0,0,6.58400583267212,0,1.47713649272919,0,360,1026,8,0,0,0,0,0.25,1,16.84375,0.16666667163372,0,0.394337564706802,0,0,0,7.71349859237671,0,0.0833333358168602,1219.03002929688,0,4.30839014053345,0.087630569934845,0,4,12.0829038619995,0.58828341960907,0,7.04145193099976,114,0,0,0,0.5,5.19636726379395,0.0625,3.57229280471802,0,0,0,0,2.43646693229675,0,17.5260677337646,5,0,1.76880323886871,27.5189113616943,0.912832200527191,0,10,0,0.575890302658081,23.079963684082,2,24.498556137085,0,0,0,1723.1337890625,33.9971122741699,0,0,0,2014.00524902344,0,0,2779.34350585938,33.9971122741699
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,400.184600830078,4.33209180831909,157.593872070312,0,6.10444784164429,0.333333343267441,0.314441025257111,4.46632671356201,0.394233018159866,3.73552012443542,1,0.300349175930023,3.21632647514343,0,,0,2.68676519393921,,,13.1400003433228,9,1.77903914451599,0.936856329441071,0.560395419597626,0,0,0,0,0,0,0.163348972797394,-0.0787805616855621,0,4.16992521286011,-0.00726826256141067,0,0,0.942809045314789,0.00396911660209298,0,0,1,0,,1.5,0.000405217084335163,0,0,1.41421353816986,,0.333333343267441,0.117851130664349,70,79,6,,0,0,0,0.25,0,5.76000022888184,0.0833333358168602,0,0.294627815485001,0.0340206921100616,0,0,2.31952667236328,0,0.0670614913105965,184.009994506836,,0.996539771556854,0.0613984279334545,,0,4.87234973907471,0.142258897423744,0,2.88918519020081,46,0,0,,0.25,1.95842659473419,0.0196418557316065,1.3616201877594,,0,,,0.906177043914795,,6.86171770095825,0,,0.494945228099823,6.6689920425415,0.196636587381363,0,6,,0.0925643891096115,9.77446937561035,0,10.6641836166382,0,2,,415.041076660156,13.9962759017944,0,0,0,471.492492675781,0,1,613.159057617188,9.66418361663818
InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,2099.146484375,32.5471611022949,1744.9150390625,0,13.4054126739502,1,1.38852727413177,9.14786720275879,1.71969139575958,8.49438858032227,6.07259321212769,1.83527803421021,7.10202932357788,0,0,4,5.88682413101196,0,2,118.680000305176,29,4.59363174438477,3.30791139602661,2.19343996047974,0,0,0,1,0,0,0.311345279216766,-0.155254080891609,0,5.24792766571045,0.0260030757635832,0,0,3.28471231460571,0.0467441938817501,0,0,1,0,0,4.77707195281982,-0.132208362221718,0,0,6.46119165420532,0,1.3717850446701,0.117851130664349,318,701,6,1,0,0,0,0.274971663951874,0,13.9591836929321,0.414266437292099,0,0.544827580451965,0.102062076330185,0,1,5.78000020980835,0,0.148484319448471,558.070007324219,0,2.88000011444092,0.181132480502129,0,0,10.424334526062,0.658393144607544,0.5,6.33429670333862,102,0,0.400000005960464,1,0.5,5.07208108901978,0.107262946665287,3.86295175552368,0,0,0,0,2.70886492729187,0,4.70643424987793,0,0,1.7320464849472,11.3806419372559,1.03120076656342,0,8,1,0.591856837272644,28.5311241149902,0,26.6095199584961,1,0,1,1356.65380859375,40.8041305541992,0,0.595275402069092,1,1621.06530761719,0,2,2288.08251953125,41.4958534240723
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,409.581604003906,5.66418409347534,192.192230224609,0,6.69023466110229,0.666666686534882,0.399440497159958,4.30453062057495,0.343092858791351,3.6421070098877,1,0.266293674707413,2.59263896942139,0,0,1,1.80083346366882,0,0,20.2299995422363,9,1.25044357776642,0.451184451580048,0.235702261328697,0,0,0,0,0,0,0.0754704624414444,-0.0237307958304882,0,4.16992521286011,-0.013014174066484,1.34123075008392,0,1.04044008255005,-0.000956042436882854,1.41421353816986,0,1,0,0,1.05473780632019,-3.3714204619173e-05,0,0,1.04044008255005,0,0.5,0,69,88,5,0,0,0,0,0.102062076330185,0,7.11111116409302,0.16666667163372,0,0.0589255653321743,0,0,0,3.23966932296753,0,0.0320750139653683,289.010009765625,0,2,0.0185185186564922,0,0,5.41131544113159,0.225324496626854,0,3.03490781784058,40,0,0,0,0.400000005960464,2.08665704727173,0.0430331490933895,1.28197705745697,0,0,0,0,0.731555283069611,0,6.08364343643188,0,0,0.417401641607285,4.74510288238525,0.129875838756561,0,6,1,0.0536005049943924,9.77446937561035,0,9.33209228515625,1,0,0,423.320892333984,11.6641836166382,1,0,0,451.376800537109,0,1,533.544982910156,9.66418361663818
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,7427.69482421875,96.7215347290039,6595.490234375,0,31.7000961303711,1,6.50152826309204,20.9625301361084,10.8333721160889,19.643497467041,8.10690975189209,14.6406936645508,17.206615447998,7.92202663421631,0,2,14.3236303329468,0,3,104.139999389648,85,11.5602998733521,8.4569091796875,6.21558332443237,0,0,0,4,0,0,0.893446266651154,-0.343497186899185,0.16666667163372,6.45943164825439,-0.219470143318176,5.09344291687012,1,10.575098991394,0.23560830950737,4.04143524169922,0,5,13,0,17.9087390899658,-0.0485673546791077,2.31898379325867,0,26.2441005706787,0,3.996497631073,0.0721687823534012,1757,8301,4,0,0.321975260972977,1.10520946979523,0,0.508357048034668,0,35.3107643127441,1.86477935314178,0,1.22368335723877,0.0721687823534012,3,0,14.6319446563721,0.55756676197052,0.366010159254074,6757.08984375,2,6.95155715942383,0.80411422252655,1,3,27.2856616973877,2.52933573722839,0,17.0294246673584,240,0.224923878908157,0,0,0.5,14.3354663848877,1.06487166881561,11.668119430542,1,0.272967100143433,0,0,9.41854858398438,0,0,5,0,6.94144344329834,31.6506214141846,4.91856336593628,9.53602313995361,14,2,3.38395380973816,64.4323120117188,0,54.7266731262207,4,0,0,3620.32958984375,81.3277893066406,2,1.43938672542572,1,4396.54541015625,1.09162104129791,7,6668.5380859375,97.0793228149414
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,512.916015625,8.72638034820557,180.876937866211,0,6.85337114334106,0.666666686534882,0.48582935333252,4.19837713241577,0.461769163608551,3.87279200553894,1.65096366405487,0.50458174943924,2.86036610603333,0,0,3,1.81676292419434,0,0,52.0400009155273,10,1.33160018920898,0.504473328590393,0.0680413842201233,0.333333343267441,0,0,0,0,0,0.101354710757732,-0.0194577928632498,0,4.16992521286011,-0.0227998718619347,0,0,1.47827804088593,-0.0152000021189451,0,0,0,0,0,1.55802857875824,-0.0146148819476366,0,0,2.07593297958374,0,0.760079681873322,0,67,84,3,0,0,0,0,0.0680413842201233,0,7.11111116409302,0.16666667163372,0,0.20412415266037,0,0,0,2.72222232818604,0,0.0240562614053488,184.029998779297,1,1.70414197444916,0.0550550147891045,0,0,5.5206446647644,0.355648905038834,0,2.88233089447021,42,0,0,0,0.400000005960464,2.20967483520508,0.0277777779847383,1.28393113613129,0,0,0,0,0.726155757904053,0,1.65096366405487,0,0,0.444296807050705,5.85380077362061,0.13738726079464,0,6,0,0.00801875349134207,17.4327297210693,2,11.2841081619263,0,0,0,496.256896972656,16.5682163238525,0,0,0,538.678894042969,0,0,672.976928710938,14.9282035827637
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,118.846786499023,4.0517430305481,43.5250205993652,0,5.69867038726807,1,0.131200969219208,3.34606528282166,0.0734002366662025,2.09077024459839,0,0,1.73205077648163,0,0,0,0.866025388240814,0,1,56.4599990844727,6,0,0,0,0,0.333333343267441,0,0,0.5,0,0.147364437580109,-0.0776967480778694,0,3.80735492706299,0.059097658842802,1.15470051765442,0,0.61237245798111,-0.0777772441506386,0,0,0,1,,0.61237245798111,0.0226941145956516,0,0,0,0,0.20412415266037,0,36,48,0,0,0,0,0,0,0,7,0,0,0,0,0,0,4.16666650772095,0,0,79.0400009155273,0,2.66666674613953,0,0,0,3.95699596405029,0.0707106813788414,0,1.85312235355377,24,0,1,1,0.5,0.897412657737732,0,0.513527154922485,1,0,0,1,0.146703124046326,0,0.5,0,0,0,0,0,0,0,0,0,8.85443305969238,0,7.41200971603394,0,0,0,169.15576171875,7.41200971603394,1,0,0,160.652328491211,0,2,153.962753295898,7.35654258728027
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,139.16032409668,3.33209204673767,92.1725997924805,0,5.5355339050293,1,0,3.41421365737915,0,2.06066012382507,0,0,1.20710682868958,0,0,0,0.676776707172394,0,1,17.0699996948242,4,0.353553384542465,0.176776692271233,0,0,0,0,0,0,0,0.139346495270729,-0.0563381053507328,0,3.80735492706299,-0.012733674608171,1.91925978660583,0,0,-0.0030517578125,0,0,0,0,0,0,-0.00335530028678477,0,0,0,0,0,0,54,56,0,0,0,0,0,0,0,7,0,0,0,0,0,0,6,0,0,154.009994506836,0,6,0,0,5,4.29499959945679,0,0,2.14638590812683,22,0,0,0,0.5,1.04676640033722,0,0.493239730596542,0,0,0,0,0.220622062683105,0,5.67623996734619,4,0,0.0903391689062119,0,0.0261891391128302,0,0,0,0,7.77446889877319,0,6.33209180831909,0,0,0,247.237609863281,5.33209180831909,1,0,1,223.977874755859,0,1,185.55012512207,4.33209180831909
InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,859.573547363281,16.0210056304932,663.902526855469,0,9.09601211547852,0.75,0.674624979496002,6.41501474380493,0.988320231437683,5.1611762046814,1,0.893050968647003,4.49757766723633,0,0,1,3.75531578063965,0,1,45.560001373291,16,2.58075833320618,1.39961671829224,0.870627224445343,0,0,0,0,0,0,0.121242843568325,-0.0612588860094547,0,4.70043992996216,0.0318026170134544,0,0,1.42949759960175,-0.0421247072517872,0,0,1,3,0,2.47093868255615,0.0364178828895092,0,0,2.85722470283508,0,0.469416111707687,0.117851130664349,150,241,4,0,0,0,0,0.253436774015427,0,9.55102062225342,0.136082768440247,0,0.286596477031708,0.0912870913743973,0,0,4.48148155212402,0,0.111313574016094,469.040008544922,0,2.08333325386047,0.10412809252739,0,0,7.2579607963562,0.26916179060936,0.200000002980232,4.41433906555176,64,0,1,1,0.428571432828903,3.18910694122314,0.0592965446412563,2.39860916137695,1,0,1,0,1.76104366779327,0,7.57547664642334,0,0,0.931074023246765,6.88320255279541,0.457889795303345,0,5,0,0.234466820955276,14.8544330596924,0,15.5781946182251,1,0,0,698.113159179688,19.7167625427246,0,0,0,801.762329101562,0,3,1056.57495117188,17.8274803161621
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,98.8671493530273,0,0,0,5.154700756073,0.5,0.437030732631683,2.64273452758789,0,2.48803377151489,1,0,1.33333337306976,0,0,0,0,0,1,37.2999992370605,4,0,0,0,0,0,0,1,0,0,0.332954734563828,-0.10978115350008,0,3.58496260643005,-0.157440677285194,0,0,1.33333337306976,0.100744463503361,0,0,0,0,0,0,0,0,0,0,0,0.666666686534882,0,24,29,0,0,0,0,0,0,0,6,0.333333343267441,0,0,0,0,0,2.22222232818604,0,0,19.0400009155273,2,3,0,0,0,4.200599193573,0.423858374357224,0,2.0257134437561,22,0,0,0,0.333333343267441,1.73519885540009,0.067763090133667,0.560031235218048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,22.9744453430176,0,9.56765842437744,1,0,0,210.162460327148,19.0548820495605,0,0.5,1,200.022796630859,0,1,194.496383666992,15.7279424667358
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,81.895637512207,1,14.3390026092529,0,5.91421365737915,1,0.538770139217377,3.12132024765015,0.248858496546745,2.87132024765015,0,0,1.91421353816986,0,0,0,0.25,0,1,45.3400001525879,6,0,0,0,0,0,0.5,0,0,0,0.423558920621872,-0.336556941270828,0.908560276031494,3.80735492706299,0.242875069379807,0,0,1.70710682868958,-0.152551680803299,0,0,0,0,0,1,0.0344540998339653,0,0,0,0,1.20710682868958,0,34,44,0,0,0.25,0,0,0,0,7,0,0,0,0,0,0,2.34375,0,0,183.039993286133,0,2.66666674613953,0,2,0,4.89590072631836,0.381244421005249,0,2.30964756011963,28,0.0456663854420185,0,0,0.5,1.70556962490082,0,0.995433986186981,0,0,0,0,0.11185934394598,0,0,0,0,0,0,0,0,0,0,0,14.9738206863403,0,15.5487785339355,0,0,0,111.335556030273,14.4773626327515,3,0,0,106.816329956055,1,0,121.275115966797,7.32836771011353
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,222.678283691406,19.6369514465332,43.3590660095215,0,4.99156379699707,1,1.75631833076477,2.80806040763855,1.26254642009735,1.92166829109192,0,0,1.39384686946869,0,0,0,0.288675129413605,0,0,0,4,0,0,0,0,0,0,0,0,0,0.116667233407497,-0.0204532295465469,0,3.58496260643005,-0.0550944581627846,0,0,0.577350258827209,-0.00328892027027905,0,0,0,2,2,0.288675129413605,0.0205029882490635,0,0,0,0,0.288675129413605,0,29,31,0,0,0,0,0,0,0,6,0,0,0,0,0,0,3.20000004768372,0,0,70.0299987792969,1,3,0,0,0,7.05337905883789,0.566946685314178,0,4.14090394973755,20,0,0,0,0.5,3.15693640708923,0,3.37808275222778,0,0,0,0,0.642857134342194,0,0.5,0,0,0,2,0,0,1,0,0,100.228935241699,0,18.2570877075195,1,0,0,433.149627685547,23.9097633361816,0,0,0,403.634490966797,0,2,368.651885986328,73.4994583129883
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,164.179504394531,0,0,0,5.3284273147583,0.5,0.403014659881592,3.20710682868958,0.446163654327393,3.37132024765015,0,0.0834376960992813,1.95710682868958,0,0,0,1.33210682868958,1,2,,4,0.5,0,0,0,0,0,0,0,0,0.27516970038414,-0.162889316678047,0,3.80735492706299,0.111723847687244,0,0,1.20710682868958,-0.0864193812012672,0,0,0,3,0,1.45710682868958,0,0,0,0.5,0,1.20710682868958,0.125,34,39,0,0,0.25,0,0,0.25,0,5.14285707473755,0,0,0.125,0.125156536698341,0,0,1.5,0,0.102189891040325,127.040000915527,0,1.1851851940155,0.0208594240248203,1,0,4.21317529678345,0.365569025278091,0,2.96380305290222,34,0.0417188480496407,0,0,0.333333343267441,2.42603993415833,0,1.5402774810791,0,0,0,0,1.02061414718628,0,2.38110160827637,0,0,0.20437978208065,0,0,0,1,0,0,15.4511604309082,0,16.6710758209229,0,0,0,355.687530517578,16.9913463592529,0,0.5,0,378.366729736328,1,2,506.468109130859,5.32836771011353
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,450.038970947266,11.6610174179077,384.436340332031,0,9.23420429229736,0.800000011920929,0.182246178388596,5.84606504440308,0.207735031843185,3.91228413581848,0,0.196890845894814,2.759202003479,0,0,0,1.72839784622192,0,1,52.9000015258789,11,1.12993609905243,0.696923434734344,0.297430664300919,0,0,0,0,0,0,0.142045959830284,-0.0646494701504707,0,4.58496236801147,0.0279550813138485,1.8757506608963,0,0.492799282073975,-0.0127619644626975,0,0,0,7,,0.594861328601837,-0.047811146825552,0,0,0.522692561149597,0,0.20412415266037,0,146,246,0,0,0,0,0,0,0,12,0,0,0,0,0,0,9.09090900421143,0,0,709.039978027344,0,7.43801641464233,0,0,0,7.69963645935059,0.100000001490116,0,4.53836441040039,44,0,1,1,0.444444447755814,2.81957983970642,0,1.70959281921387,1,0,0,0,0.940201878547668,0,7.87963724136353,0,0,0.577419936656952,0,0.29785630106926,0,4,1,0.129558876156807,14.2689142227173,0,12.5779161453247,0,0,0,479.172729492188,12.5502986907959,1,0.142857149243355,0,474.752380371094,0,4,480.580535888672,12.6610174179077
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0,0,0,0,2.70710682868958,1,0,1.41421353816986,0,0.70710676908493,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.161535024642944,-0.105048194527626,0,2.58496260643005,0.0242806822061539,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,0,0,10.0200004577637,1,0,0,0,0,2.21896457672119,0,0,1.06904494762421,6,0,0,0,0.5,0.303045749664307,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.2147979736328,0,4.533522605896,0,0,0,44.1005363464355,4.66901445388794,0,0,0,30.7144584655762,0,0,11.5047273635864,0
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,6892.85302734375,81.5191421508789,6327.033203125,0,22.8885402679443,0.875,5.95402526855469,15.2075281143188,10.7455549240112,14.7850160598755,10.2642030715942,15.4995212554932,13.5930318832397,10.1948347091675,0,0,12.3924255371094,0,2,,71,10.5872917175293,8.17338466644287,6.52989435195923,0,0,0.5,3,0,0,0.768288135528564,-0.299510478973389,0.360562384128571,6,-0.148866072297096,6.27754020690918,1,9.07065677642822,0.0683135539293289,5.5061936378479,0,4,8,0,17.7277679443359,0.0495181567966938,2.41510200500488,0,28.1064052581787,0,3.29683494567871,0.142258897423744,762,2570,0,0,0.278838753700256,1.10520946979523,0,0.605919063091278,0,23.7283954620361,1.59919655323029,0,1.60370373725891,0.0867033451795578,3,0,8.29369831085205,0.428103029727936,0.384256362915039,4192.06005859375,0,3.22222232818604,0.926156997680664,2,3,19.3804264068604,2.25624179840088,0,12.3069734573364,188,0.214858189225197,0,0,0.466666668653488,11.0787210464478,1.00078225135803,9.64035224914551,0,0.24469967186451,0,0,8.25800037384033,0,10.9696893692017,5,0,6.47380352020264,25.1329002380371,4.84951257705688,8.88564300537109,9,2,3.65960550308228,36.6468124389648,0,38.6567344665527,6,0,0,2860.12353515625,63.423755645752,3,0.858639419078827,0,3650.84497070312,1.48225665092468,5,6008.17041015625,78.5265960693359
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,562.710083007812,6.8303689956665,251.54670715332,0,7.56047773361206,1,0.559739589691162,4.73638200759888,0.490197271108627,4.04189395904541,1.65096366405487,0.502622425556183,3.28412985801697,0,0,3,2.02984499931335,0,0,35.25,12,1.56730246543884,0.786590874195099,0.232307806611061,0,0,0,0,0,0,0.197909101843834,-0.102171890437603,0.200000002980232,4.32192802429199,0.00447640102356672,1.94416129589081,0,1.5738000869751,-0.000457373913377523,2.40685200691223,0,1,0,0,1.63432478904724,-0.0410887002944946,0,0,2.11185693740845,0,0.675528645515442,0,88,117,3,0,0,0,0,0.0680413842201233,0,8.10000038146973,0.16666667163372,0,0.184195280075073,0,0,0,3.40828394889832,0,0.0240562614053488,351.019989013672,0,1.99111115932465,0.0477660782635212,1,0,6.21764945983887,0.295712292194366,0,3.1390814781189,46,0,0,0,0.5,2.22251844406128,0.0481125228106976,1.4769674539566,0,0,0,0,0.775159418582916,0,1.65096366405487,0,0,0.479032725095749,5.85380077362061,0.183215394616127,0,5,0,0.0505410879850388,11.1344566345215,1,10.8303689956665,0,0,0,493.006164550781,13.9965543746948,2,0,0,535.625183105469,0,1,676.755126953125,13.1627397537231
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,868.334594726562,33.3348693847656,701.925476074219,0,10.4413108825684,1,0.898287653923035,6.72649192810059,1.35477447509766,5.48896408081055,0,1.61784827709198,4.27465677261353,0,0,0,3.22316241264343,0,1,51.3800010681152,19,2.53118348121643,1.22888016700745,0.650524497032166,0,0,0,0,0,0,0.477108985185623,-0.397071927785873,0,4.80735492706299,0.344842195510864,0,0,2.18041300773621,-0.114247798919678,0,0,0,7,0,3.33692455291748,-0.287226319313049,0,0,4.0737771987915,0,0.946923434734344,0,162,307,0,0,0.144337564706802,0,0,0.0721687823534012,0,12.0714282989502,0.27629292011261,0,0.174230858683586,0,0,1,5.77777767181396,0.0721687823534012,0.0433229357004166,659.070007324219,2,3.27272725105286,0.0699819251894951,1,0,9.65240097045898,0.378565520048141,0,6.06197643280029,64,0.0250125098973513,0.5,0,0.5,4.24890756607056,0.0862803980708122,2.88193941116333,1,0.0125062549486756,0,0,2.16484761238098,0,6.77558326721191,0,0,1.55598962306976,0,0.758107721805573,0,1,0,0.390322476625443,37.3448333740234,0,27.6194343566895,0,0,0,641.551086425781,32.3978004455566,0,0,0,689.76708984375,0.5,6,855.246337890625,31.7766342163086
InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,517.897277832031,9.74452495574951,277.186370849609,0,8.26758480072021,0.75,0.422969400882721,5.23638200759888,0.37721773982048,4.40548419952393,0.333333343267441,0.314856290817261,3.509202003479,0,1,2,2.18823194503784,0,1,32.6699981689453,13,1.62847018241882,0.959815144538879,0.396574229001999,0,0,0,0,0,0,0.145099326968193,-0.0579651221632957,0,4.45943164825439,0.0254335515201092,1.15470051765442,0,1.49750399589539,-0.0256006047129631,0.63245552778244,0,0,0,0,1.6887115240097,-0.0369738638401031,0,0,1.85322630405426,0,0.6910440325737,0,113,160,4,0,0,0,0,0.0833333358168602,0,9.09090900421143,0.117851130664349,0,0.131445854902267,0,0,0,4.13265323638916,0,0.0277777779847383,214.039993286133,0,2.5,0.0229216124862432,0,0,5.99004125595093,0.237529680132866,0,3.06374406814575,50,0,1,1,0.428571432828903,2.08167314529419,0.0333333350718021,1.32276964187622,1,0,0,0,0.703969180583954,0,3.30192732810974,0,0,0.409326761960983,5.65685415267944,0.162500277161598,0,6,0,0.048956498503685,13.9964895248413,0,12.8276100158691,0,0,0,452.202880859375,16.3817768096924,1,0,0,495.525665283203,0,0,615.223083496094,15.4924955368042
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,399.434936523438,5.66418409347534,189.687911987305,0,6.10444784164429,0.666666686534882,0.314661234617233,4.46632671356201,0.331264495849609,3.73552012443542,1,0.273924201726913,2.64982986450195,0,0,1,2.07697582244873,0,0,12.5299997329712,9,1.44570577144623,0.589255630970001,0.333333343267441,0,0,0,0,0,0,0.174522250890732,-0.081748865544796,0,4.16992521286011,-0.0046101943589747,0,0,0.70710676908493,-0.000872706063091755,0,0.288675129413605,1,1,0,0.916666686534882,-2.8990589271416e-05,0,0.16666667163372,0.942809045314789,0,0.333333343267441,0,79,87,5,0,0,0,0.16666667163372,0.268728733062744,0,5.76000022888184,0.0833333358168602,0.0833333358168602,0.294627815485001,0,0,0,2.31952667236328,0,0.087630569934845,252.009994506836,0,1.27999997138977,0.0826685503125191,1,0,5.07945680618286,0.179558381438255,0,3.13198447227478,46,0,0,0,0.400000005960464,2.23265886306763,0.0277777779847383,1.3380241394043,0,0,0,0,0.860139191150665,0,6.94562911987305,0,0,0.491639584302902,6.08555364608765,0.172737121582031,0,6,0,0.0783464834094048,9.77446937561035,0,10.6641836166382,1,0,0,410.767578125,10.3320922851562,0,0,0,464.388854980469,0,1,490.266815185547,9.66418361663818
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,107.139686584473,0,0,0,4.24264049530029,0,0,3,0,2.12132024765015,0,0,1.5,0,0,0,1.06066012382507,0,0,12.8900003433228,3,0.75,0,0,0,0,0,0,0,0,0.0639998093247414,-0.0352250933647156,0,3.58496260643005,0.000525138864759356,0,0,0,0.00270005012862384,0,0,0,0,0,0,0,0,0,0,0,0,0,36,27,5,0,0,0,0,0.125,0,4.16666650772095,0,0,0,0,0,0,2.22222232818604,0,0.0286887660622597,91.0100021362305,0,1.33333337306976,0,0,0,3.33396482467651,0,0,1.84973108768463,24,0,0,0,0,1.02456390857697,0,0.566487431526184,0,0,1,0,0.312602013349533,0,6.08364343643188,0,0,0.172132596373558,0,0,0,3,0,0,6.35998821258545,0,6.33237028121948,0,0,0,214.527816772461,6.33237028121948,0,0,0,214.456436157227,0,2,214.338394165039,3.16618514060974
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,312.490753173828,12.2096767425537,220.754776000977,0,7.98312759399414,1,0.226684510707855,4.75674867630005,0.220512956380844,3.34253525733948,0,0.12795202434063,2.59750962257385,0,0,0,1.78445708751678,0,2,58.9700012207031,11,0.471404522657394,0.235702261328697,0,0,0,0,1,0,0,0.334340661764145,-0.266960173845291,0.16666667163372,4.32192802429199,0.214348167181015,1.78885436058044,0,1.11785113811493,-0.165701419115067,0.666666686534882,0,0,2,,1.55473780632019,0.0661273673176765,0,0,1.04044008255005,0,0.402368932962418,0,81,130,0,0,0,0,0,0,0,10,0.117851130664349,0,0,0,0,0,5.76000022888184,0,0,271.049987792969,0,3.70247936248779,0,1,0,6.03338575363159,0.107978478074074,0,3.03354573249817,38,0,1,1,0.5,1.49633288383484,0.0117851132526994,0.876657068729401,1,0,0,0,0.418154150247574,0,0.25,0,0,0.131939724087715,1,0.0574286580085754,0,0,0,0,13.0433835983276,0,11.2421007156372,0,0,0,304.970703125,13.2655143737793,2,0.25,0,304.520385742188,0.70710676908493,4,329.330139160156,14.0997619628906
InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,435.026336669922,8.38411331176758,233.989822387695,0,7.39734125137329,1,0.293502807617188,4.8425350189209,0.26573771238327,3.78362226486206,0,0.210975825786591,3.09851837158203,0,0,1,2.03653573989868,0,1,45.560001373291,11,1.41711032390594,0.569035589694977,0.319035589694977,0,0,0,0,0,0,0.122604943811893,-0.0842245668172836,0,4.32192802429199,0.0687755942344666,1.01626551151276,0,1.08925569057465,-0.0674891173839569,0.5,0,0,0,0,1.33925569057465,0.0335234068334103,0,0,1.37377345561981,0,0.402368932962418,0,90,121,4,0,0,0,0,0.102062076330185,0,8.10000038146973,0.117851130664349,0,0.0589255653321743,0,0,0,4,0,0.0248451996594667,199.039993286133,0,2.28571438789368,0.0111111113801599,0,0,5.55928993225098,0.157735019922256,0.333333343267441,2.82387542724609,44,0,1.41421353816986,1,0.5,1.79319286346436,0.0258198883384466,1.1033102273941,1,0,1,0,0.586996495723724,0,3.96540641784668,0,0,0.327829211950302,2.14913988113403,0.0999727174639702,0,3,0,0.0402100346982479,11.8544330596924,0,11.5781946182251,0,0,0,412.525329589844,13.7443799972534,1,0,0,443.564331054688,0,2,529.376586914062,12.8550987243652
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%2C1-2H3,1634.99267578125,30.9851036071777,1428.64172363281,0,17.0373229980469,1,0.736499011516571,11.846866607666,1.02304577827454,9.20195770263672,3.30192732810974,1.18211340904236,7.28209543228149,0,0,4,5.86873388290405,0,0,46.1500015258789,29,4.37867212295532,3.17443227767944,2.29109382629395,0,0,1.78301441669464,0,0,0,0.876128256320953,-0.528389751911163,0.0625,5.58496236801147,-0.0886074230074883,3.93795084953308,0,1.79911375045776,0.368712812662125,1.04504311084747,0,2,11,0,2.95090103149414,-0.262058645486832,0,0,3.88759779930115,0,0.666666686534882,0.117851130664349,644,1767,2,0,0,0,0,0.222222223877907,0,20.3136005401611,0.16666667163372,0,0.312285453081131,0.0294627826660872,0,0,12.3688888549805,0,0.0548540242016315,2473.05004882812,0,7.42439746856689,0.0733043998479843,5,0,14.9741163253784,0.321975260972977,0,8.99367046356201,110,0,0,0,0.5,5.85506391525269,0.0555555559694767,3.85796165466309,0,0,0,0,2.53094530105591,0,14.9108333587646,0,0,1.64000129699707,11.9529457092285,0.97466778755188,0,8,0,0.5744309425354,27.8723449707031,0,28.3209190368652,0,0,0,1229.59497070312,34.0953903198242,2,0,0,1352.02099609375,0,8,1695.08544921875,32.8735809326172
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,306.787048339844,10.8779554367065,209.1337890625,0,7.98312759399414,1,0.203561648726463,4.71874380111694,0.164600849151611,3.55457329750061,0,0.0990471839904785,2.39565467834473,0,0,0,1.47517478466034,0,1,96.9800033569336,10,0.642228543758392,0.380039840936661,0,0,0.333333343267441,0,1,0.5,0,0.243824675679207,-0.13923205435276,0,4.32192802429199,0.0976844355463982,0,0,1.08925569057465,-0.111065544188023,0,0,0,3,,1.17258894443512,0.0899481326341629,0,0,0.735702276229858,0,0.5,0,85,134,0,0,0,0,0,0,1,10,0.16666667163372,0,0,0,0,0,5.76000022888184,0,0,234.059997558594,0,4.48000001907349,0,0,0,5.31842279434204,0.120710678398609,0,2.71224331855774,38,0,1,1,0.5,1.60555863380432,0.0158113874495029,0.871079981327057,1,0,0,0,0.405874669551849,0,2.38110160827637,0,0,0.170729443430901,1.04004192352295,0.046399001032114,0,1,2,0,13.4033708572388,0,11.0761938095093,0,0,0,320.495330810547,12.8510341644287,0,0.57235711812973,0,324.013061523438,0,2,347.727752685547,12.7403774261475
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,120.336395263672,3.32793498039246,26.9302577972412,0,5.86180734634399,1,0.207906872034073,3.18073916435242,0.0477985441684723,2.62954902648926,0,0.00912870932370424,1.78202176094055,0,0,0,0.471404522657394,0,1,76.75,6,0,0,0,0,0.333333343267441,0,1,0.5,0,0.161995515227318,-0.115917377173901,0,3.80735492706299,0.099287636578083,0,0,1.27614235877991,-0.0974544435739517,0.5,0,0,0,0,0.70710676908493,0.0330864191055298,0,0,0.235702261328697,0,0.569035589694977,0,36,46,0,0,0,0,0,0,1,7,0.235702261328697,0,0,0,0,0,3.06122446060181,0,0,79.0500030517578,0,2.66666674613953,0,0,0,3.74988913536072,0.150000005960464,0,1.52700138092041,26,0,1,1,0.5,0.928863227367401,0.0223606806248426,0.428999245166779,1,0,0,0,0.0386698320508003,0,0,0,0,0,0,0,0,0,1,0,9.62890243530273,0,7.74410200119019,0,0,0,173.517120361328,9.35275650024414,1,0.25,0,168.463088989258,0,0,178.251937866211,8.07591533660889
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,161.451797485352,6.38383531570435,111.816459655762,0,6.56891393661499,0.666666686534882,0.192995429039001,3.66390252113342,0.221862941980362,3.14296913146973,0,0.0813052505254745,1.57069683074951,0,0,0,0.971404492855072,0,2,49.7400016784668,6,0.333333343267441,0,0,0,0,0,1,0,0,0.198614105582237,-0.0550663843750954,0.25,4,-0.0354104600846767,1,0,0.6910440325737,0.0175745915621519,1.15470051765442,0,0,1,,0.902368903160095,-0.0552095547318459,0,0,0.666666686534882,0,0.696923434734344,0,54,71,0,0,0,0,0,0,0,8,0,0,0,0,0,0,3.9375,0,0,169.039993286133,,5,0,0,0,4.91803073883057,0.285758912563324,0,2.203693151474,30,0,1,1,0.400000005960464,1.59942781925201,0,0.590872824192047,1,0,0,0,0.35110929608345,0,0,1,0,0.0406526252627373,1,0,0,0,0,0,10.2689142227173,0,8.57791614532471,0,0,0,232.83464050293,9.71620559692383,2,0.200000002980232,0,226.687774658203,0,2,239.3955078125,7.55002069473267
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,225.49836730957,7.93730115890503,153.703948974609,0,7.27602100372314,1,0.254854738712311,4.20190715789795,0.236957997083664,3.26254224777222,0,0.138024941086769,2.19858479499817,0,0,0,1.02022004127502,0,1,73.129997253418,8,0.569035589694977,0.117851130664349,0,0,0,0,0,0,0,0.253093600273132,-0.0632299184799194,0,4.16992521286011,-0.078432209789753,0.70710676908493,0,0.910683631896973,0.0158358979970217,0.333333343267441,0,0,2,,0.902368903160095,0.00314717483706772,0,0,0.922589004039764,0,0.577350258827209,0,72,100,0,0,0,0,0,0,0,9,0,0,0,0,0,0,4.83950614929199,0,0,252.050003051758,,4.5,0,0,0,5.18866634368896,0.270520806312561,0,2.53693866729736,34,0,1,1,0.5,1.75827062129974,0,0.825106739997864,1,0,0,0,0.396067321300507,0,0.5,0,0,0.122032262384892,2,0.0105409258976579,0,1,2,0,12.0433835983276,0,9.91000843048096,1,0,0,274.317718505859,11.0482978820801,1,0.669432938098907,0,274.027954101562,0,2,291.339630126953,10.6565818786621
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,127.645317077637,0,0,0,5.49156379699707,0.5,0.923733294010162,3.12782716751099,0.478695034980774,3.42830395698547,0,0.0589255653321743,2.55574822425842,1,0,0,0.866025388240814,0,1,26.2999992370605,5,0.288675129413605,0,0,0,0,0,1,0,0,0.272739320993423,-0.153966680169106,0.5,3.80735492706299,0.0748017728328705,1,0,2.42532134056091,-0.0572047531604767,1,0,0,1,0,1.35882472991943,0,2,0.144337564706802,0.288675129413605,0,1.2546010017395,0.433012694120407,35,40,0,0,0.20412415266037,0,0,0.433012694120407,0,5.14285707473755,0.492799282073975,0.0721687823534012,0.144337564706802,0.173800349235535,1,0,1.23966944217682,0.144337564706802,0.131094351410866,183.020004272461,0,0.666666686534882,0.0294627826660872,1,0,4.52360343933105,0.998773455619812,0,2.30047678947449,36,0.176776692271233,0,0,0.333333343267441,2.46001601219177,0.100592233240604,1.11669290065765,0,0.0294627826660872,0,0,0.347600698471069,0,0,0,0,0.0589255653321743,0.5,0,1,0,0,0,8.54893779754639,0,7.99627590179443,0,0,0,239.955505371094,10.4386529922485,2,0,1,266.517852783203,0.5,3,297.67236328125,6.66045999526978
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,817.472778320312,41.906608581543,606.471252441406,0,9.72361469268799,0.75,1.00509333610535,5.54011106491089,1.10625565052032,4.48929786682129,3.96540641784668,1.08679091930389,3.91238260269165,0,0,0,1.7799928188324,0,0,80.9199981689453,16,0.753101885318756,0.268245965242386,0.0555555559694767,0,0,0,0,0,0,0.443036794662476,-0.026647724211216,0,4.58496236801147,-0.243061184883118,0,0,2.47916269302368,0.00106764759402722,0,0,0,2,2,2.86081576347351,0.00247908150777221,0,0,3.16954231262207,0,0.856304705142975,0,114,206,0,0,0,0,0,0,0,12,0.383276641368866,0,0,0,0,0,5.61224508285522,0,0,397.059997558594,0,3.515625,0,0,0,9.44039058685303,0.382951110601425,0,5.6267523765564,50,0,0,0,0.428571432828903,3.71944761276245,0.0766553282737732,2.78131771087646,0,0,0,0,1.40377366542816,0,0.200000002980232,0,0,0.695703029632568,3.61440801620483,0.35623100399971,0,4,4,0.214285716414452,101.614059448242,0,23.6337184906006,4,0,0,681.130615234375,27.9620876312256,0,1.66881787776947,0,706.594787597656,0,2,827.613708496094,47.3452606201172
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0,0,0,0,2.99156379699707,1,0,1.89384686946869,0,1.68252193927765,0,0,0.577350258827209,0,0,0,0,0,0,12.5299997329712,0,0,0,0,0,0,0,0,0,0,0.174877882003784,-0.0811988413333893,0,3,-0.00624010059982538,0.5,0,0,0,1,0.288675129413605,0,1,0,0,0,0,0.288675129413605,0,0,0.288675129413605,0,13,8,0,0,0,0,0.16666667163372,0,0,2.25,0,0.16666667163372,0,0,0,0,0.479999989271164,0,0,88.0100021362305,0,0.444444447755814,0,1,0,2.69270539283752,0.16666667163372,0,1.50997591018677,18,0,0,0,0.5,1.1439505815506,0,0.333333343267441,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,4.77446889877319,0,4.66418409347534,1,0,0,86.3492736816406,2.33209204673767,1,0,0,88.6049194335938,0,2,39.8453102111816,0
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%29,4121.736328125,91.8885192871094,4517.76220703125,0,38.5513114929199,0.909090936183929,2.86808753013611,23.26194190979,3.33178734779358,21.4922695159912,18.2536315917969,3.65672850608826,13.6391639709473,0,0,0,10.2030916213989,0,6,288.510009765625,67,7.80283355712891,4.33341693878174,2.8762583732605,0,0,0.333333343267441,6,0,0,1.58742237091064,-0.684777438640594,0.60151731967926,6.64385604858398,0.217532187700272,7.78535652160645,0,6.76315259933472,0.176066890358925,8.43891620635986,0,4,14,0,8.44970035552979,-1.26083564758301,0,0,12.2703666687012,0,4.36735963821411,0,1620,11054,0,0,0,0,0,0,0,50,0.733301997184753,0,0,0,0,0,27.5625,0,0,9214.16015625,0,24.1229667663574,0,2,0,29.6468296051025,1.8962630033493,0,17.3447036743164,226,0,0,0,0.476190477609634,13.6074419021606,0.191798701882362,8.61160182952881,0,0,0,0,5.67879629135132,0,14.2584552764893,0,0,3.60171437263489,35.7020988464355,2.13798570632935,0,20,7,1.36850333213806,61.9770240783691,1,54.8117485046387,10,0,0,2751.74194335938,76.2852096557617,4,7.88361215591431,6,3028.30224609375,3.92770051956177,4,3817.12817382812,78.1247863769531
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,219.282913208008,6.32836771011353,100.646934509277,0,6.56891393661499,1,0.424466192722321,3.71874403953552,0.400776028633118,2.8205931186676,0,0.0430331490933895,1.99156379699707,0,0,0,1.23148417472839,0,2,45.8199996948242,8,0,0,0,0,0,0,0,0,0,0.0652778372168541,0.00702095637097955,0.25,4,-0.0229397993534803,2.30940103530884,0,1.13807117938995,-0.0154998060315847,1,0,0,2,0,1.30473780632019,-0.00122026947792619,0,0,0.333333343267441,0,0.5,0,43,67,0,1,0,0,0,0,0,8,0.16666667163372,0,0,0,0,0,3.9375,0,0,268.029998779297,0,2.8125,0,0,0,5.25527381896973,0.172132596373558,0,2.85405731201172,30,0,0,0,0.5,1.75567424297333,0.0215165745466948,1.24064099788666,0,0,0,0,0.586817502975464,0,0.5,0,0,0,2,0,0,3,0,0,9.90892601013184,0,8.27311706542969,1,0,0,253.120635986328,9.77102375030518,2,0.5,0,247.869186401367,0,2,259.322479248047,9.66073799133301
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0,0,0,0,2.70710682868958,1,0,1.41421353816986,0,0.70710676908493,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0278811901807785,-0.0112892696633935,0,2.58496260643005,-0.00265132472850382,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,0,0,19.0100002288818,1,0,0,0,1,2.41835045814514,0,0,1.06290197372437,6,0,0,0,0.5,0.462910056114197,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.7127532958984,0,3.95173740386963,0,0,0,81.0053176879883,2.95173740386963,0,0,2,56.6020469665527,0,0,23.3460159301758,0
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,100.647361755371,2.66418385505676,39.5500373840332,0,5.11288404464722,1,0.182246178388596,3.4318516254425,0.207735031843185,2.55873084068298,0,0.040824830532074,2.05209517478943,0,0,0,1.41861128807068,0,1,32.6699981689453,4,0.492799282073975,0.20412415266037,0,0,0,0,0,0,0,0.0585289783775806,-0.0315862894058228,0,3.80735492706299,0.032451119273901,0,0,0.492799282073975,-0.0246056914329529,0,0,0,4,,0.594861328601837,-0.00552362622693181,0,0,0.20412415266037,0,0.20412415266037,0.144337564706802,44,43,0,0,0,0,0,0.102062076330185,0,5.14285707473755,0,0,0.102062076330185,0.111803397536278,0,0,2.34375,0,0.0500000007450581,183.029998779297,0,1.1851851940155,0.020412415266037,0,0,4.13110256195068,0.100000001490116,0,2.51502966880798,30,0,1,1,0.5,1.74241960048676,0,1.19792556762695,1,0,0,0,0.782087981700897,0,4.24264049530029,0,0,0.157735019922256,0,0.040824830532074,0,2,0,0,8.49444484710693,0,8.24582481384277,0,0,0,241.054504394531,9.21820735931396,0,0,0,255.353698730469,0,2,290.967102050781,4.99655437469482
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,461.595001220703,7.77074480056763,220.76725769043,0,6.97469139099121,0.666666686534882,0.343271672725677,4.86017322540283,0.418364018201828,4.36928701400757,1.65096366405487,0.357420712709427,3.55187177658081,0,0,3,2.93724489212036,0,0,38.689998626709,11,2.07214522361755,1.23621129989624,0.668470025062561,0,0,0.5,0,0,0,0.423450261354446,-0.268928557634354,0,4.32192802429199,0.0918945372104645,0,0,1.29197371006012,-0.0764918774366379,0,0,0,1,0,1.95425176620483,0.0343445725739002,0,0,2.23966002464294,0,0.622008442878723,0.117851130664349,86,108,3,0,0,0,0,0.234708055853844,0,6.69421482086182,0.0833333358168602,0,0.330230087041855,0.0294627826660872,0,0,2.55999994277954,0,0.0580769516527653,199.029998779297,0,1.24099719524384,0.058547168970108,2,0,5.20286798477173,0.192386731505394,0,2.94723916053772,52,0,0,0,0.400000005960464,2.03756427764893,0.0138888889923692,1.35615253448486,0,0,0,0,0.885225236415863,0,2.44948983192444,0,0,0.499630033969879,6.89817905426025,0.21403905749321,0,6,1,0.0907282754778862,12.3234071731567,0,12.6604595184326,0,0,0,427.274810791016,17.7670211791992,0,0,0,490.998901367188,0.447213590145111,0,658.041564941406,12.9925518035889
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,442.55859375,7.66418409347534,295.777954101562,0,7.51866149902344,0.75,0.174792468547821,5.44948959350586,0.175430983304977,4.52476167678833,0.333333343267441,0.175288170576096,3.11615633964539,0,0,1,2.23589444160461,0,0,21.7600002288818,10,1.68728744983673,0.877930760383606,0.518728733062744,0,0,0.333333343267441,0,0,0,0.352454751729965,-0.156075268983841,0,4.45943164825439,-0.0912750735878944,0,0,0.577350258827209,0.090378537774086,0,0.288675129413605,0,2,0,0.676977038383484,-0.008987239561975,0,0.20412415266037,0.786566078662872,0,0.40824830532074,0,134,173,5,0,0,0,0.16666667163372,0.185395404696465,0,7.63888883590698,0,0.117851130664349,0.19001992046833,0,0,0,3.59999990463257,0,0.0561312772333622,374.019989013672,0,2.5,0.0408723466098309,2,0,6.19481182098389,0.185892507433891,0,3.74435687065125,54,0,0,0,0.428571432828903,2.57939863204956,0,1.41479992866516,0,0,0,0,0.802116632461548,0,7.72895765304565,0,0,0.504359722137451,5.79553556442261,0.207858890295029,0,7,0,0.104887083172798,12.5489377975464,0,13.3283681869507,1,0,0,466.648834228516,13.3283681869507,0,0,0,513.386840820312,0,2,542.556518554688,11.7707452774048
InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,1783.37622070312,29.8476505279541,1480.482421875,0.333333343267441,13.1209554672241,1,1.30808699131012,8.63022899627686,2.06618690490723,7.53480291366577,2.94168281555176,2.28798365592957,6.30224084854126,0,0,1,5.36687803268433,0,2,52.9799995422363,28,3.69942998886108,2.19055509567261,1.36769187450409,0,0,0,1,0,0,0.256706386804581,-0.144242733716965,0.25,5.16992521286011,0.0306790769100189,2.98093318939209,0,2.80392289161682,0.037467248737812,3.26598644256592,0,1,2,0,4.99121141433716,-0.104746624827385,0,0,6.55738353729248,0,1.145756483078,0,279,596,5,0,0,0,0,0.157617628574371,0,14.4099721908569,0.317509919404984,0,0.241395398974419,0,0,0,6.43787002563477,0,0.0654083490371704,990.049987792969,0,3.32179927825928,0.114277958869934,0,0,10.6138029098511,0.668660879135132,0,6.09103918075562,90,0,1,1,0.5,4.72973823547363,0.135838285088539,3.27039837837219,2,0,0,0,2.49168848991394,0,6.97049140930176,0,0,1.42127394676208,9.52628040313721,0.754258751869202,0,7,0,0.32911878824234,20.6289024353027,0,21.076473236084,2,0,0,1110.07092285156,28.9346904754639,2,0.142857149243355,1,1285.29052734375,0,4,1757.34606933594,31.3496513366699
InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,1187.27197265625,16.1632976531982,847.483947753906,0,12.0875759124756,0.833333313465118,0.732135653495789,8.25401973724365,0.641809463500977,7.10620880126953,0.793700516223907,0.560363829135895,5.54212856292725,0,0,3,4.09079313278198,0,0,27.9599990844727,21,3.1776864528656,1.94663918018341,1.24664199352264,0,0,0,0,0,0,0.194113105535507,-0.0597707368433475,0.5,5.08746290206909,-0.0466382242739201,2.92057275772095,0,1.90646553039551,-0.01195446588099,1.39247667789459,0,0,0,0,2.17398381233215,-0.0282172840088606,0,0,2.34318876266479,0,0.90824830532074,0,305,606,9,0,0,0,0,0.185395404696465,0,13.4320983886719,0.16666667163372,0,0.179206877946854,0,0,0,6.80529308319092,0,0.0598527938127518,817.030029296875,0,4.30178308486938,0.0391895808279514,0,0,10.0377931594849,0.447213590145111,1,5.49729824066162,82,0,0.365148365497589,2,0.454545468091965,3.94637417793274,0.0745356008410454,2.40324068069458,1,0,0,0,1.42757225036621,0,10.268575668335,0,0,0.882434666156769,9.12838077545166,0.400378197431564,0,12,0,0.195322379469872,18.079963684082,0,19.1909141540527,0,0,0,958.616821289062,24.3294811248779,2,0,0,1057.57214355469,0,0,1328.20788574219,22.6618518829346
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,817.435668945312,15.0482978820801,620.254272460938,0,11.0960121154785,1,0.537357211112976,7.23638200759888,0.529394805431366,5.81969785690308,1,0.471258908510208,4.50788068771362,0,0,1,2.93131685256958,0,1,65.7900009155273,17,2.04615592956543,1.13496792316437,0.731604814529419,0,0,0,0,0,0,0.203396216034889,-0.0900159850716591,0,4.90689039230347,0.033572468906641,1.38399720191956,0,1.513019323349,-0.062670610845089,0.365148365497589,0,1,3,0,1.67341959476471,0.0167278330773115,0,0,1.74270904064178,0,0.6910440325737,0,231,434,4,0,0,0,0,0.102062076330185,0,13.0666666030884,0.117851130664349,0,0.0589255653321743,0,0,0,7.30246925354004,0,0.0248451996594667,690.049987792969,0,5.03999996185303,0.0143443830311298,0,0,8.70517444610596,0.328933507204056,0.125,4.86155271530151,66,0,0.755928933620453,1,0.5,3.4072904586792,0.0304290316998959,2.16785454750061,1,0,1,0,1.29403209686279,0,7.29830408096313,0,0,0.763243794441223,6.55071020126343,0.390224277973175,0,5,1,0.211878970265388,17.6289024353027,0,16.9102878570557,1,0,0,709.075988769531,20.0485763549805,1,0.142857149243355,0,761.583435058594,0,3,903.098937988281,19.3252010345459
InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0,0,0,0,3.5773503780365,1,0,1.73205077648163,0,1.73205077648163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0.00335499970242381,-0.00190073996782303,1.5,3,0.000223240029299632,0,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0.577350258827209,0,9,9,0,0,0,0,0,0,0,4,0,0,0,0,0,0,1.33333337306976,0,0,109,0,,0,0,0,3.20710682868958,0.353553384542465,0,1.35355341434479,12,0,0,0,0.5,1.20710682868958,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,3,0,0,0,124.397674560547,3,2,0,1,101.47240447998,0,2,83.0596542358398,0
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,2172.67553710938,36.2536315917969,1775.14074707031,0,13.568549156189,1,1.35336184501648,9.1133918762207,1.85652232170105,8.4211950302124,8.85754203796387,2.29266738891602,7.42805814743042,0,0,4,6.33482837677002,0,2,76.0699996948242,33,5.03627824783325,3.9440438747406,2.76206827163696,0,0,0.5,2,0,0,0.772533893585205,-0.373258113861084,0,5.24792766571045,0.064703606069088,1.4938952922821,0,3.77826809883118,-0.353391855955124,1.56385934352875,0,2,3,0,6.12174844741821,0.376757025718689,0,0,8.81991004943848,0,1.43403172492981,0.117851130664349,256,629,2,0,0,0,0,0.267583131790161,0,13.9591836929321,0.500147879123688,0,0.465643167495728,0.0294627826660872,0,0,5.41311120986938,0,0.0776757970452309,814.059997558594,0,2.38016533851624,0.126792818307877,2,0,10.3807916641235,0.580065310001373,0,6.07092189788818,104,0,0,0,0.5,4.51632928848267,0.12127523124218,3.49631857872009,1,0,0,0,2.46926474571228,0,2.85294985771179,1,0,1.73282647132874,13.104603767395,1.08592689037323,0,5,1,0.633212924003601,23.2323341369629,0,23.8232002258301,1,0,0,1177.12780761719,35.8704147338867,1,0.944940805435181,1,1429.06811523438,0.889682471752167,3,2112.5,37.649845123291
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,91.6969985961914,3.66446256637573,56.0203437805176,0,5.69867038726807,0.666666686534882,0.16666667163372,3.27005553245544,0.0745356008410454,2.53607535362244,0,0.0304290316998959,1.13502776622772,0,0,0,0.61237245798111,0,1,38.6599998474121,4,0.40824830532074,0,0,0,0,0,0,0,0,0.0988028720021248,-0.0633709132671356,0.5,3.80735492706299,0.0365481041371822,1,0,0.288675129413605,-0.0186936315149069,2,0,1,1,0,0.20412415266037,-0.00326011050492525,0,0,0.20412415266037,0,0.40824830532074,0,47,52,0,0,0,0,0,0,0,7,0,0,0,0,0,0,4.16666650772095,0,0,183.029998779297,0,6,0,1,0,4.54816722869873,0.40824830532074,0,2.21677231788635,24,0,0,1,0.400000005960464,1.76414859294891,0,0.460573554039001,0,0,0,0,0.179500222206116,0,0,0,0,0.0608580633997917,1,0,0,0,0,0,8.90892601013184,0,7.43902397155762,1,0,0,183.268737792969,7.27274608612061,2,0,0,170.179931640625,0.5,3,160.31867980957,5.16246128082275
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,681.418579101562,6,303.666290283203,0,6.81155490875244,0.666666686534882,0.38490018248558,4.96632671356201,0.5,4.08907318115234,1,0.513200223445892,3.46632647514343,0,0,0,2.85758924484253,0,0,0,12,2.31649661064148,1.14011943340302,0.70412415266037,0,0,0,0,0,0,0,0,0,4.32192802429199,0,0,0,0.942809045314789,0,0,0,2,0,0,1.5,0,0,0,1.88561809062958,0,0.333333343267441,0,90,109,8,0,0,0,0,0.16666667163372,0,6.69421482086182,0.0833333358168602,0,0.235702261328697,0,0,0,2.93877553939819,0,0.0555555559694767,271,0,1.38271605968475,0.0641500279307365,0,0,5.61880207061768,0.16666667163372,0,3.40470051765442,50,0,0,0,0.400000005960464,2.34715056419373,0.0277777779847383,1.65868926048279,0,0,0,0,1.13290584087372,0,11.6786317825317,0,0,0.756600141525269,8.59655952453613,0.303561210632324,0,8,0,0.153877794742584,10,0,11,0,2,0,575.871765136719,14,0,0,0,650.17529296875,0,0,835.183166503906,12
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%2C1H3,2406.98168945312,37.8409767150879,1914.26245117188,0,16.3969764709473,0.833333313465118,1.13458657264709,11.0585508346558,1.42490601539612,10.0904054641724,6.72347736358643,1.6287670135498,8.27890110015869,0,0,5,6.83906745910645,0,3,87.2799987792969,37,5.78041744232178,3.55745267868042,2.48789691925049,0,0,0,2,0,0,0.274023592472076,-0.00790868327021599,0,5.52356195449829,-0.148182988166809,1.4901704788208,0,3.67789196968079,-0.0568680018186569,1.49918401241302,0,3,0,0,5.69190645217896,0.0794850513339043,0,0,8.2508716583252,0,1.59929239749908,0,432,1204,7,1,0,0,0,0.206930264830589,0,17.8111991882324,0.423946142196655,0,0.435882389545441,0,0,1,7.92000007629395,0,0.0726673752069473,938.059997558594,0,4.15879011154175,0.118647456169128,0,2,12.3153247833252,0.610982358455658,1,6.96616077423096,120,0,0.577350258827209,1,0.454545468091965,5.13476133346558,0.0827620327472687,3.50165772438049,0,0,0,0,2.35384774208069,0,8.92957592010498,4,0,1.60738503932953,17.8824920654297,0.771543741226196,0,9,0,0.409838229417801,26.4033718109131,0,27.2975673675537,0,0,0,1460.64099121094,38.4323196411133,1,0.595275402069092,0,1714.18090820312,0,1,2375.431640625,41.7340431213379
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%29,1555.71618652344,30.6373195648193,1372.50964355469,0,14.0875759124756,1,0.743748545646667,9.16823387145996,1.05117642879486,7.44298601150513,0.685006737709045,1.15451741218567,5.2708568572998,0,0,2,4.12040996551514,0,1,40.5400009155273,23,3.07757043838501,2.05220913887024,1.27523279190063,0,0,0,1,0,0,0.383713841438293,-0.177990913391113,0,5.24792766571045,-0.0983399823307991,0,0,1.66449689865112,0.13393446803093,0,0,1,7,0,2.31749081611633,-0.0159243531525135,0,0,2.72201633453369,0,0.945705771446228,0,343,846,4,0,0,0,0,0.0833333358168602,0,17.0526313781738,0.0833333358168602,0,0.107038088142872,0,0,0,9.83364868164062,0,0.0277777779847383,1102.05004882812,2,6.81656789779663,0.0320644564926624,0,0,12.329610824585,0.36873984336853,0,7.41583490371704,84,0,0,0,0.5,5.03468084335327,0.0372678004205227,3.20450973510742,1,0,0,0,2.29928851127625,0,15.6577882766724,0,0,1.51010203361511,10.6466913223267,0.877377927303314,0,8,1,0.436116397380829,36.3344345092773,0,24.0662136077881,0,0,0,1153.22277832031,29.0068683624268,0,0.5,1,1251.40393066406,0,4,1534.23889160156,28.8810997009277
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,644.07080078125,13.4354858398438,426.329650878906,0,8.97469139099121,0.75,0.417923778295517,5.75321865081787,0.42943599820137,4.64273881912231,1,0.397046655416489,3.93491888046265,0,0,1,2.49635076522827,0,2,49.7400016784668,15,1.67180705070496,0.749133408069611,0.446383982896805,0,0,0,1,0,0,0.179676458239555,-0.0850052237510681,0,4.58496236801147,0.0551848858594894,1.05421149730682,0,1.70677959918976,-0.0864850506186485,0.816496610641479,0,1,0,0,2.14343500137329,0.0287821013480425,0,0,2.48146510124207,0,0.594819009304047,0,127,202,5,0,0,0,0,0.102062076330185,0,10.0833330154419,0.232307806611061,0,0.0589255653321743,0,0,0,4.88888883590698,0,0.0320750139653683,268.040008544922,0,2.77777767181396,0.0160375069826841,0,0,6.59767532348633,0.228976875543594,0,3.41820240020752,54,0,1,1,0.428571432828903,2.27643442153931,0.0356269292533398,1.43712949752808,1,0,0,0,0.804643392562866,0,6.08364343643188,0,0,0.461761653423309,4.74510288238525,0.155487105250359,0,5,0,0.0712520033121109,14.2689142227173,0,13.5779161453247,0,0,0,535.942077636719,16.9375801086426,1,0.25,1,586.662292480469,0,0,722.033752441406,17.7124824523926
InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,2443.60107421875,39.9677352905273,1904.44226074219,0,13.6103658676147,1,1.85788643360138,8.35794830322266,2.5028281211853,8.05367279052734,16.5081443786621,3.23729252815247,7.05027866363525,0,0,0,5.84164619445801,0,2,,35,4.27511739730835,2.70922517776489,1.80700981616974,0,0,0,7,0,0,0.534853518009186,-0.163181290030479,0.766309440135956,5.16992521286011,0.0398467965424061,0.825481832027435,4,4.52908420562744,-0.401315569877625,8.84905338287354,0,1,0,0,7.65756464004517,0.380061894655228,0,0,11.6955518722534,0,1.69714093208313,0,217,526,0,0,0,0,0,0.0925925895571709,0,14.4099721908569,0.738833427429199,0,0.35532808303833,0,0,0,5.17479181289673,0,0.0352668538689613,783.049987792969,0,2.28435444831848,0.113163016736507,1,1,10.3512229919434,0.7866490483284,0,5.64225053787231,96,0,0,0,0.5,4.55693292617798,0.244888201355934,3.51713538169861,0,0,0,0,2.30671811103821,0,0,2,0,1.48100566864014,3.63971734046936,0.76691722869873,0,1,2,0.430223941802979,21.8723449707031,0,20.9925518035889,2,0,0,1243.77893066406,32.763298034668,3,1.6836930513382,2,1501.87438964844,0.737787961959839,3,2234.20458984375,39.9813804626465
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,801.541137695312,13.1144771575928,540.240295410156,0,9.84493541717529,1,0.673308968544006,6.09222412109375,0.459647655487061,5.5829005241394,0.965489387512207,0.55603301525116,3.97861790657043,0,0,2,2.36276650428772,0,1,32.3400001525879,15,2.03083920478821,1.00364136695862,0.59160703420639,0,0,0,1,0,0,0.284462541341782,-0.240545764565468,0.5,4.70043992996216,0.208984345197678,1.46059346199036,0,1.99129748344421,-0.110226586461067,1.56827390193939,0,0,0,0,1.60202610492706,-0.0174932423979044,0,0,2.31512570381165,0,1.0618349313736,0,157,268,4,0,0,0,0,0.0833333358168602,0,11.0769233703613,0.235702261328697,0,0.142258897423744,0,0,1,5.02422142028809,0,0.0277777779847383,420.040008544922,1,3.70370364189148,0.0453859269618988,0,0,8.29875659942627,0.541565895080566,0,4.21047210693359,60,0,0.5,0,0.5,3.26790857315063,0.0456435456871986,1.75364923477173,1,0,0,0,0.89448881149292,0,3.30192732810974,0,0,0.660433828830719,6.29469060897827,0.272253513336182,0,6,0,0.112152680754662,22.2071990966797,0,16.1147556304932,0,0,0,706.278747558594,22.7027645111084,2,0,0,765.173095703125,0,0,946.469360351562,20.730676651001
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%29,706.653442382812,11.6604595184326,450.573394775391,0,9.84493541717529,1,0.391465961933136,6.09222412109375,0.371276557445526,5.60484266281128,2.10257887840271,0.387579053640366,3.85904479026794,0,0,3,2.49027848243713,0,1,77.7600021362305,15,2.07856464385986,1.142218708992,0.638022303581238,0,0,0,1,0,0,0.364778965711594,-0.14227195084095,0,4.70043992996216,-0.0722370445728302,0,0,1.8026887178421,0.0472131818532944,0,0,1,0,0,1.80753147602081,0.0136766033247113,0,0,2.51422595977783,0,1.08377695083618,0,157,270,3,0,0,0,0,0.0680413842201233,0,11.0769233703613,0.16666667163372,0,0.184195280075073,0,0,0,5.02422142028809,0,0.0240562614053488,285.040008544922,0,3.70370364189148,0.0354054644703865,0,2,6.63664054870605,0.27802911400795,0,3.52366209030151,60,0,0,0,0.5,2.41972279548645,0.0166666675359011,1.4178307056427,0,0,0,0,0.811644434928894,0,4.55655384063721,2,0,0.520403027534485,9.3907413482666,0.213545233011246,0,5,3,0.0839137211441994,16.0978755950928,0,14.3283681869507,0,0,0,593.827270507812,19.7670211791992,0,1.16340255737305,1,652.186828613281,0,0,816.09326171875,17.7670211791992
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%29,345.830230712891,10.9928302764893,306.242279052734,0,8.85337162017822,0.75,0.227266326546669,5.01974439620972,0.248860046267509,4.7059178352356,0.333333343267441,0.179323434829712,2.11058974266052,0,0,0,1.54044008255005,0,1,73.129997253418,9,0.872779250144958,0.272165536880493,0.272165536880493,0,0,0,2,0,0,0.359595775604248,-0.144698187708855,0.5,4.45943164825439,-0.0191472489386797,0.894427180290222,0,0.89516818523407,0.0491924658417702,0.942809045314789,0,0,2,0,1.13807117938995,-0.226598292589188,0,0,1.10848152637482,0,1.10517168045044,0,109,184,0,0,0,0,0,0,0,11,0,0,0,0,0,0,5.625,0,0,374.049987792969,0,7.90123462677002,0,0,0,6.61131620407104,0.335260391235352,0,3.17647862434387,44,0,1,1,0.428571432828903,2.25717997550964,0,0.877904295921326,1,0,0,0,0.499600201845169,0,1,0,0,0.220643550157547,2.82842707633972,0.0713865458965302,0,2,2,0.0427730940282345,14.0433835983276,0,11.8548192977905,0,0,0,397.461730957031,14.9889516830444,2,0.814325273036957,2,398.048126220703,0,0,438.204193115234,10.8821125030518
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,998.515747070312,14.1627397537231,713.195434570312,0,10.5102252960205,1,0.392278760671616,7.38134145736694,0.454688489437103,6.0347375869751,0.965489387512207,0.462386935949326,4.93508815765381,0,0,3,3.76968121528625,0,1,41.4599990844727,18,3.02161502838135,1.68752896785736,1.10703253746033,0,0,0,0,0,0,0.110058352351189,-0.0166268162429333,0,4.90689039230347,-0.024740943685174,0,0,1.30585181713104,-0.00768898380920291,0,0,0,0,0,1.79898548126221,-0.0368259772658348,0,0,2.14255714416504,0,0.61237245798111,0,240,408,9,0,0,0,0,0.185395404696465,0,11.484375,0,0,0.19001992046833,0,0,1,5.91499996185303,0,0.0598527938127518,466.029998779297,0,3.5,0.0423489958047867,0,0,8.05161476135254,0.241202265024185,0.200000002980232,4.63823175430298,72,0,0,1,0.5,3.12918663024902,0,2.03517818450928,0,0,0,0,1.29377436637878,0,11.3306121826172,0,0,0.855744063854218,10.1704950332642,0.347172290086746,0,12,0,0.18889881670475,16.4944458007812,0,17.0520210266113,0,0,0,813.424011230469,21.3292026519775,0,0,0,907.79736328125,0,0,1140.24304199219,19.6612949371338
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,302.818725585938,11.6014852523804,248.818557739258,0,7.98312759399414,1,0.250920206308365,4.70190715789795,0.302690118551254,3.69249796867371,0,0.205912604928017,2.0790114402771,0,0,0,1.56355690956116,0,1,73.129997253418,9,0.891010880470276,0.235702261328697,0,0,0,0,0,0,0,0.240894138813019,-0.0702354088425636,0,4.32192802429199,-0.0694987028837204,0.877205312252045,0,0.702015101909637,0.0811028182506561,1,0,0,3,,1.05889523029327,-0.0802550092339516,0,0,1.03240871429443,0,0.61237245798111,0,81,134,0,0,0,0,0,0,0,10,0,0,0,0,0,0,5.76000022888184,0,0,351.049987792969,0,5.53086423873901,0,0,0,5.89577341079712,0.28257417678833,0,3.07505488395691,38,0,1,1,0.5,2.06690835952759,0,0.948556900024414,1,0,0,0,0.585876286029816,0,1.65096366405487,0,0,0.239434629678726,1.31037068367004,0.0590822473168373,0,1,2,0,13.0433835983276,0,10.910008430481,1,0,0,336.996612548828,12.2144832611084,1,0.56462162733078,0,339.507019042969,0,4,363.764099121094,11.2696714401245
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,60.3793907165527,0,0,1,5.154700756073,0.5,0.22996598482132,2.64273452758789,0,2.48803377151489,0,0,1.33333337306976,0,0,0,0,0,2,49.060001373291,4,0,0,0,0,0,0,0,0,0,0.0815666615962982,-0.0678412094712257,0.5,3.58496260643005,0.0813138857483864,0,0,1.33333337306976,-0.0542560070753098,0,0,0,0,0,0,0,0,0,0,0,0.666666686534882,0,24,29,0,1,0,0,0,0,0,6,0.333333343267441,0,0,0,0,0,2.22222232818604,0,0,91.0400009155273,0,3,0,0,0,3.71092367172241,0.233333334326744,0,1.45957553386688,22,0,0,0,0.333333343267441,1.08504855632782,0.0333333350718021,0.326598644256592,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.26891422271729,0,6.79929065704346,0,0,0,123.311973571777,8.21377182006836,2,0.5,0,113.897346496582,0,0,115.523597717285,5.32836771011353
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%29,473.473083496094,18.9851036071777,470.404693603516,0,10.430721282959,1,0.323773354291916,5.9135913848877,0.44395050406456,5.75467252731323,0.75,0.307429105043411,2.41421365737915,0,0,0,2.28867506980896,0,3,115.139999389648,12,1.15470051765442,1.15470051765442,0,0,0,0,3,0,0,0.722767889499664,-0.352232396602631,0,4.70043992996216,-0.24138905107975,0,0,1.06066012382507,0.63241720199585,0,0,0,3,0,1.9112309217453,-0.122904643416405,0,0,1.74740028381348,0,1.42886900901794,0,114,270,0,0,0,0,0,0,0,13,0,0,0,0,0,0,6.45333337783813,0,0,285.070007324219,0,8.33333301544189,0,0,0,6.6349196434021,0.351763039827347,0,3.29253625869751,54,0,0,0,0.5,2.32637763023376,0,1.07660162448883,1,0,0,0,0.741566359996796,0,1.5,0,0,0.286930650472641,4.32674884796143,0.122729115188122,0,0,3,0,18.0068016052246,0,14.4911079406738,0,0,0,444.532653808594,19.8145141601562,0,3.1143274307251,3,467.885620117188,0,3,549.9990234375,15.3207960128784
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,1437.21264648438,30.2314853668213,1259.67846679688,0.482744693756104,16.2338409423828,1,0.923427939414978,11.1141939163208,1.1531366109848,10.0750560760498,1.55034387111664,1.04165661334991,8.00765419006348,0,0,2,6.3950834274292,0,3,,29,4.59691095352173,3.01796126365662,2.00903558731079,0,0,0.408528983592987,1,0,0,0.909408450126648,-0.510808706283569,0,5.52356195449829,-0.192745238542557,0,0,3.15342998504639,0.475537300109863,0,0,0,6,0,4.24204921722412,-0.177909776568413,0,0,4.77639818191528,0,1.51474142074585,0.214076176285744,531,1396,2,1,0,0,0,0.485744595527649,0,17.8111991882324,0.284517794847488,0,0.586881160736084,0.071288488805294,0,0,8.39273357391357,0,0.138733416795731,1175.09997558594,0,4.9886622428894,0.113020822405815,2,1,12.2903861999512,0.541957318782806,0,7.1808762550354,118,0,1.02598559856415,1,0.5,5.17853832244873,0.0205692183226347,3.53724527359009,2,0,0,0,2.40542578697205,0,8.43766212463379,0,1,1.44998145103455,8.80964183807373,0.729140222072601,0,4,0,0.441610813140869,29.0867671966553,0,29.9548606872559,1,0,0,1122.14208984375,41.6938323974609,0,0.550321221351624,1,1290.88732910156,1.44948661327362,7,1724.99304199219,35.807933807373
InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,763.073791503906,14.6644620895386,691.538146972656,0,13.4768447875977,1,0.157735019922256,8.80806064605713,0.111535504460335,6.1911826133728,0,0.0788675099611282,4.24740028381348,0,0,0,2.53791379928589,0,1,32.6699981689453,16,1.66957592964172,1.09218013286591,0.709787964820862,0,0,0,0,0,0,0.0618683211505413,-0.0366798937320709,0.0666666701436043,5.16992521286011,0.0339780114591122,4.14462566375732,0,0.492799282073975,-0.0256960652768612,0,0,0,13,0,0.348461717367172,-0.00233474373817444,0,0,0.246399641036987,0,0.288675129413605,0,413,941,0,0,0,0,0,0,0,18,0,0,0,0,0,0,15.0588235855103,0,0,2095.03002929688,0,15,0,0,0,12.4950637817383,0.141421362757683,0,7.85312223434448,68,0,1,1,0.5,5.35199308395386,0,3.47465872764587,1,0,0,0,2.22244310379028,0,21.215217590332,0,0,1.44650459289551,0,0.934444844722748,0,12,0,0.598252296447754,19.4944458007812,0,18.2458248138428,0,0,0,848.897766113281,18.0520210266113,2,0,0,834.167785644531,0,2,822.486511230469,16.9965553283691
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,571.095458984375,8.83064746856689,378.933258056641,0,8.81155490875244,1,0.377151131629944,5.8256983757019,0.342168807983398,4.59480619430542,0,0.321392446756363,3.48938250541687,0,0,1,2.20015907287598,0,1,32.6699981689453,12,1.70750749111176,0.857710719108582,0.504431009292603,0,0,0,0,0,0,0.0618681348860264,-0.0366808958351612,0,4.58496236801147,0.0339740552008152,1.55299711227417,0,0.925812005996704,-0.0256839655339718,0.25,0,1,2,,0.91561895608902,-0.00234928331337869,0,0,0.977640509605408,0,0.492799282073975,0,148,226,5,0,0,0,0,0.102062076330185,0,10.0833330154419,0,0,0.0721687823534012,0,0,0,5.61224508285522,0,0.0320750139653683,444.029998779297,0,4,0.0226804614067078,0,0,7.10364055633545,0.259272485971451,0,3.91025257110596,52,0,1,1,0.5,2.69850420951843,0,1.70629465579987,1,0,0,0,0.976404905319214,0,9.56307411193848,0,0,0.649025022983551,4.44554471969604,0.275388777256012,0,6,0,0.132806643843651,13.4944448471069,0,13.2458248138428,0,0,0,561.208374023438,15.0520219802856,1,0,0,596.182495117188,0,1,691.960754394531,12.9965543746948
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%29,3280.7109375,62.662036895752,2949.25024414062,0,20.4219207763672,1,1.79032766819,13.2737646102905,2.40507578849792,12.4878435134888,16.7636432647705,3.11953163146973,9.9665355682373,0,0,6,8.4501428604126,0,2,116.419998168945,47,6.88363075256348,4.27321147918701,2.85468578338623,0,0,0,3,0,0,0.755511164665222,-0.322475910186768,0,5.80735492706299,0.0452834330499172,0.915256500244141,0,4.99356889724731,-0.0741009041666985,2.30004644393921,0,4,2,0,7.97306680679321,-0.130924910306931,0,0,12.3901224136353,0,2.27563285827637,0,634,2061,6,0,0,0,0,0.202978551387787,0,22.6800003051758,0.625762522220612,0,0.422605067491531,0,0,0,9.87128162384033,0,0.0709505453705788,1548.07995605469,1,5.38903045654297,0.132178902626038,1,0,15.6805086135864,0.962798416614532,0,8.94531059265137,146,0,0,1,0.5,6.93182516098022,0.151590794324875,4.77017259597778,0,0,0,0,3.36330151557922,0,7.50630474090576,0,0,2.37065768241882,17.8811626434326,1.20155489444733,0,12,3,0.686477243900299,40.719554901123,0,34.6087532043457,2,0,0,1849.86596679688,52.4932632446289,1,1.87071561813354,3,2181.7900390625,0.957248628139496,1,3080.41528320312,59.1099891662598
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%29,1087.93786621094,19.3254795074463,894.109619140625,0,11.9662551879883,0.833333313465118,0.599646627902985,7.63022899627686,0.650233328342438,6.52986717224121,2.18224716186523,0.666209399700165,4.50526475906372,0,0,2,3.4747622013092,0,1,53.1599998474121,19,2.44781398773193,1.56547617912292,0.949337959289551,0,0,0,1,0,0,0.231188222765923,-0.102847494184971,0.481411129236221,5,-0.00441793631762266,2.71033310890198,0,1.65835106372833,3.39187172357924e-05,3.01495409011841,0,2,1,,2.33684420585632,0.00385844125412405,0,0,2.66977548599243,0,1.01474142074585,0,258,511,4,0,0,0,0,0.0833333358168602,0,14.0625,0.117851130664349,0,0.107038088142872,0,0,3,7.34999990463257,0,0.0277777779847383,985.039978027344,0,5.26446294784546,0.0335307456552982,0,0,10.0021066665649,0.540890634059906,0.784136950969696,5.42597389221191,72,0,0,0,0.454545468091965,3.92863917350769,0.0170103460550308,2.10518312454224,0,0,0,0,1.30994391441345,0,4.88359355926514,0,0,0.852125883102417,8.42557334899902,0.436431765556335,0,5,0,0.211846768856049,17.8544330596924,0,17.3568210601807,1,0,0,874.340515136719,21.8826694488525,3,0,1,946.996643066406,0,3,1167.48107910156,20.8272018432617
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%29,1647.79052734375,31.9696884155273,1444.73779296875,0,14.2507123947144,0.833333313465118,0.910252571105957,9.07891750335693,1.15270662307739,7.5752387046814,2.10257887840271,1.29520225524902,5.72019958496094,0,0,2,4.05061149597168,0,1,66.5599975585938,25,3.19717860221863,1.93070554733276,1.21269464492798,0,0,0,1,0.142857149243355,0,0.431531876325607,-0.174160584807396,0,5.24792766571045,-0.167792469263077,0,0,2.52585816383362,0.17798188328743,0,0,1,5,0,2.76043796539307,-0.0096966614946723,0,0,3.69580769538879,0,1.10649311542511,0,317,804,4,0,0,0,0,0.0833333358168602,0,17.0526313781738,0.319035589694977,0,0.107038088142872,0,0,0,9.03125,0,0.0277777779847383,1027.06005859375,2,5.87755107879639,0.0320644564926624,0,0,12.0700979232788,0.474745899438858,0,7.09253787994385,86,0,0,0,0.454545468091965,4.93624353408813,0.0587843731045723,3.12122869491577,1,0,0,0,2.16621041297913,0,11.577112197876,0,0,1.44670987129211,10.9631490707397,0.788060188293457,0,7,1,0.385311663150787,36.6944198608398,1,24.2323989868164,1,0,0,1175.71276855469,30.3392391204834,0,0.5,1,1289.5498046875,0,4,1617.03442382812,32.1542167663574
InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,2022.69958496094,40.1584091186523,1721.22998046875,0,13.568549156189,0.800000011920929,1.46010899543762,9.09655570983887,1.99121499061584,8.49987030029297,7.26615476608276,2.13348245620728,7.32745742797852,0,0,2,6.4482626914978,0,0,154.220001220703,30,4.59021759033203,3.52473711967468,2.28035736083984,0,1.10520946979523,0,1,0.25,2,0.653517544269562,-0.380833715200424,0,5.24792766571045,0.119103193283081,0,0,3.59046268463135,-0.21305239200592,0,0,0,2,0,6.02878427505493,0.263420313596725,0,0,7.78564262390137,1,1.50166130065918,0.19245009124279,292,671,1,0,0,0,0,0.454530030488968,1,13.9591836929321,0.393228679895401,0,0.808083415031433,0.0844230726361275,0,2,5.41311120986938,0,0.154783397912979,954.090026855469,0,2.49215793609619,0.222736716270447,1,0,10.8397083282471,0.727306067943573,1.14471423625946,6.42766666412354,104,0,1.19055080413818,0,0.444444447755814,5.0637674331665,0.128314524888992,3.67353582382202,0,0,2,0,2.65042018890381,0,0.843432664871216,0,0,1.56382727622986,7.08457851409912,0.982081174850464,0,4,2,0.529296457767487,29.2511005401611,0,25.660005569458,4,0,0,1259.44665527344,40.1263198852539,0,0.25,0,1512.41455078125,0.666666686534882,4,2206.89453125,41.2104454040527
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,321.633178710938,7.39401006698608,118.685508728027,0,5.81999111175537,0.666666686534882,0.254376620054245,3.9318516254425,0.237054884433746,2.91228413581848,0,0.149319648742676,2.30209517478943,0,0,1,1.59538793563843,0,0,,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,0,0.109555825591087,-0.0494030229747295,0,4,0.00274968962185085,0,0,0.492799282073975,-0.0377670302987099,0,0,1,1,0,0.594861328601837,0.0438475050032139,0,0,0.492799282073975,0,0.20412415266037,0,60,64,4,0,0,0,0,0.102062076330185,0,6.125,0,0,0.0721687823534012,0,0,0,3.11111116409302,0,0.0248451996594667,140.020004272461,1,1.79999995231628,0.0175682101398706,0,0,5.09761476516724,0.117851130664349,0,2.91575193405151,34,0,0,0,0.400000005960464,1.76216542720795,0,1.18570220470428,0,0,1,0,0.635264992713928,0,4.94145393371582,0,0,0.346842378377914,3.49413561820984,0.104142971336842,0,2,0,0.0398409552872181,16.0727424621582,0,10.2841081619263,0,0,0,382.307495117188,11.2841081619263,0,0,0,397.193206787109,0,3,444.167877197266,11.2358455657959
InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,229.585571289062,9.43529987335205,159.579406738281,0,7.11288404464722,1,0.182246178388596,4.34606504440308,0.1709805727005,2.85162401199341,0,0.0705412477254868,1.9711971282959,0,0,0,1.3690824508667,0,1,73.129997253418,8,0.696923434734344,0.144337564706802,0,0,0,0,0,0,0,0.250739067792892,-0.0786714255809784,0,4.16992521286011,-0.0701884999871254,0,0,0.492799282073975,0.0912355184555054,0,0,0,4,,0.679412364959717,-0.0843341127038002,0,0,0.492799282073975,0,0.20412415266037,0,70,102,0,0,0,0,0,0,0,9,0,0,0,0,0,0,6.125,0,0,252.050003051758,0,4.5,0,0,0,5.0255298614502,0.100000001490116,0,2.64748525619507,32,0,1,1,0.5,1.48252630233765,0,0.831697821617126,1,0,0,0,0.424317121505737,0,2.94168281555176,0,0,0.136514842510223,0,0.0223606806248426,0,0,2,0,12.0433835983276,0,9.91000843048096,0,0,0,268.402252197266,9.88239097595215,0,0.56462162733078,0,265.09375,0,4,265.697113037109,10.1034860610962
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,1062.43762207031,22.1558494567871,900.896728515625,0,11.7067422866821,1,0.610212504863739,7.55855083465576,0.813741445541382,7.25475883483887,3.95055055618286,0.76761931180954,5.33819723129272,0,0,5,4.48048782348633,0,2,84.7399978637695,21,3.06155180931091,2.23499155044556,1.18882620334625,0,0,0,0,0,0,0.378622680902481,-0.181241571903229,0.25,5,-0.102529749274254,1.53261888027191,0,2.56341147422791,0.265766769647598,3.41278743743896,0,0,0,0,3.68636012077332,-0.218448951840401,0,0,4.55300283432007,0,1.41068363189697,0.117851130664349,212,443,3,1,0,0,0,0.20412415266037,0,12.4567470550537,0.25,0,0.446958005428314,0.0340206921100616,0,0,5.10416650772095,0,0.0466586165130138,436.059997558594,0,3.02972650527954,0.071328766644001,0,0,8.79843616485596,0.457096874713898,0.5,4.62946462631226,82,0,0.400000005960464,0,0.5,3.36930751800537,0.0205692183226347,1.97442638874054,0,0,2,0,1.382115483284,0,0.965489387512207,0,1,0.705025732517242,6.12046384811401,0.401874363422394,0,6,0,0.175146132707596,19.4033718109131,0,19.6020431518555,0,0,0,784.321105957031,28.5116806030273,2,0.5,0,903.4619140625,0.666666686534882,4,1234.48657226562,25.3171653747559
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,323.662780761719,7.77965068817139,111.346000671387,0,5.98312759399414,0.333333343267441,0.20674255490303,3.78769373893738,0.235394597053528,3.37694931030273,0.5,0.176258653402328,2.19858479499817,0,0,2,1.73736357688904,0,0,84.8099975585938,7,0.971404492855072,0.451184451580048,0,0,0,0,0,0,0,0.216258510947227,-0.161718457937241,0,4,0.129353448748589,0,0,0.741581618785858,-0.120852306485176,0,0,0,0,0,1.09341299533844,0.0450880602002144,0,0,1.02022004127502,0,0.577350258827209,0,54,61,2,0,0,0,0,0.0833333358168602,0,6.125,0,0,0.16666667163372,0,0,0,2.51999998092651,0,0.0166666675359011,88.0400009155273,0,1.79999995231628,0.0298142395913601,0,0,4.83798217773438,0.191899105906487,0.5,2.44545483589172,36,0,0,0,0.25,1.61483955383301,0,0.843632221221924,0,0,2,0,0.508315861225128,0,1,0,0,0.229576617479324,2.14913988113403,0.081989161670208,0,1,1,0,15.6221981048584,0,10.666618347168,0,0,0,386.681213378906,15.8048448562622,0,0,0,407.735443115234,0,2,477.690734863281,11.336124420166
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%2C16-17H2,1670.65222167969,24.1393203735352,1161.79333496094,0,12.4138488769531,1,1.29484522342682,8.05855083465576,1.36088800430298,7.5029935836792,4.50854015350342,1.53873026371002,6.08022594451904,0,0,6,4.21766519546509,0,0,52.0400009155273,24,3.41826200485229,2.09337735176086,1.29687428474426,0.100000001490116,0,0,0,0,0,0.147420629858971,-0.0306225959211588,0,5.08746290206909,-0.0717990025877953,0,0,2.9750542640686,0.0299100000411272,0,0,2,1,0,3.38035488128662,0.000234583916608244,0,0,4.61595249176025,0,1.35105729103088,0,274,552,6,0,0,0,0,0.136082768440247,0,13.4320983886719,0.333333343267441,0,0.368390560150146,0,0,0,5.76000022888184,0,0.0481125228106976,628.039978027344,2,3.48444437980652,0.116352938115597,0,0,10.593695640564,0.729695737361908,0,5.89441823959351,86,0,0,0,0.5,4.70290756225586,0.109108947217464,3.19262623786926,0,0,0,0,2.00318169593811,0,7.25204372406006,0,0,1.32037937641144,15.8385400772095,0.750921726226807,0,11,0,0.380648612976074,33.1454849243164,2,22.2358455657959,0,0,0,1203.39184570312,33.4716911315918,0,0,0,1366.18395996094,0,0,1817.27648925781,37.3562355041504
InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,1733.95104980469,41.423755645752,1771.13940429688,0,24.5728569030762,1,0.39750462770462,16.0276050567627,0.44918504357338,12.180609703064,1.60789358615875,0.460019141435623,8.27256107330322,0,0,0,5.68509960174561,0,3,78.9000015258789,35,4.08136224746704,2.70396375656128,1.92675793170929,0,0,0.908560276031494,3,0,0,0.829734861850739,-0.474552631378174,0.155218034982681,6.04439401626587,0.0470855385065079,6.56653165817261,0,1.59381365776062,0.157544001936913,1.19216275215149,0,0,20,0,1.94752335548401,-0.254329353570938,0,0,2.35234761238098,0,1.07014954090118,0,940,4270,0,0,0,0,0,0,0,33,0,0,0,0,0,0,25.1036739349365,0,0,5668.06005859375,0,23.5102043151855,0,3,0,21.6689758300781,0.294627815485001,0,13.5362749099731,134,0,0,0,0.5,8.970534324646,0,5.61190223693848,0,0,0,0,3.49576735496521,0,0,0,0,2.15243649482727,14.6694717407227,1.26703691482544,0,19,0,0.712800562381744,37.6468124389648,0,34.988826751709,1,0,0,1573.60046386719,40.6443252563477,3,0.409913837909698,3,1601.96435546875,2.3459746837616,5,1722.99694824219,40.2019500732422
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,3082.201171875,57.5659294128418,2692.6142578125,0,21.9827632904053,1,3.41617727279663,13.4667816162109,4.41437005996704,12.9311943054199,5.91002893447876,4.11309099197388,10.9856805801392,3.28460121154785,0,0,7.80118894577026,0,2,105.529998779297,50,4.67315101623535,3.21163606643677,2.50132727622986,0,0,0.531329274177551,4,0,0,1.01156651973724,-0.495826661586761,2.13618779182434,5.85798120498657,-0.0725586116313934,5.05275774002075,2,8.18569850921631,-0.0712261125445366,7.52207231521606,0,2,4,0,12.3069381713867,0.242607608437538,3.3682267665863,0,14.1611413955688,0,3.27943897247314,0.19245009124279,634,2337,0,0,0.333333343267441,1,0,0.383276641368866,0,25.2622222900391,2.00703620910645,0,0.594116032123566,0.127240225672722,2,0,10.0799999237061,0.739859580993652,0.225366085767746,3157.080078125,0,5.25777769088745,0.301487296819687,3,2,18.0980606079102,1.71761679649353,0,9.88547706604004,150,0.144078254699707,0,0,0.5,8.20239734649658,0.592445373535156,5.98341417312622,1,0.165840044617653,0,0,3.81712508201599,0,4.49389934539795,2,0,2.01912689208984,11.9873542785645,1.18251872062683,1.8595358133316,4,2,0.788366436958313,34.7812728881836,0,33.8194770812988,3,0,0,1837.95202636719,52.1950569152832,6,1.04591155052185,2,2154.55126953125,2.60954189300537,8,3113.5244140625,60.7914581298828
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,24.290111541748,0,0,0,3.41421365737915,0.5,0,1.91421353816986,0,1,0,0,0.5,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0.333333343267441,3,0,2.82842707633972,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,10,0,0,0,0,0,0,0,4,0,0,0,0,0,0,3,0,0,69,0,4,0,0,2,2.56891417503357,0,0,1.14982986450195,10,0,0,0,0.333333343267441,0.471404522657394,0,0.16666667163372,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,4,0,3,0,0,0,119.528099060059,2,0,0,2,94.1822280883789,0,0,58.7082901000977,1
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,302.373962402344,8.67194080352783,205.165328979492,0,6.40577745437622,1,0.212132036685944,3.80806040763855,0.287132024765015,2.68252205848694,0,0.150000005960464,1.56294882297516,0,0,0,1.12993609905243,0,0,63.189998626709,6,0.288675129413605,0.144337564706802,0,0,0,0,1,0,0,0.146802678704262,-0.115468233823776,0.16666667163372,4,0.0761703252792358,1.78885436058044,0,0.40824830532074,-0.0414497964084148,0.666666686534882,0,0,2,0,0.55258584022522,0.00137381989043206,0,0,0.288675129413605,0,0.288675129413605,0,61,75,0,0,0,0,0,0,0,8,0,0,0,0,0,1,5.14285707473755,0,0,305.029998779297,0,5,0,0,0,6.20306777954102,0.150000005960464,0.5,3.22842192649841,28,0,0,1,0.5,1.75188529491425,0,0.94230729341507,0,0,0,0,0.663318455219269,0,0.25,0,0,0.111803397536278,1,0.0559016987681389,0,0,0,0,14.847728729248,0,9.33452606201172,0,0,0,408.538940429688,11.9192867279053,2,0,0,389.878051757812,0,4,381.724670410156,9.67194080352783
InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,261.143829345703,3.33209204673767,96.5602569580078,0,5.98312759399414,1,0.35947185754776,3.84253525733948,0.430451571941376,3.07651543617249,0,0.176353126764297,2.56349611282349,0,0,0,1.82872819900513,0,1,20.3099994659424,7,0.664557635784149,0.25,0.0833333358168602,0,0,0,1,0,0,0.183382913470268,-0.108138963580132,0,4,0.0549030713737011,1.51967132091522,0,1.06903564929962,-0.0361551567912102,0.333333343267441,0,0,3,0,1.40829122066498,-0.00230040540918708,0,0,0.735702276229858,0,0.402368932962418,0.117851130664349,51,61,0,0,0,0,0,0.201184466481209,0,6.125,0.117851130664349,0,0.16666667163372,0.079056940972805,0,0,2.51999998092651,0,0.0779184103012085,233.020004272461,0,1.25,0.0509087592363358,0,1,4.76123905181885,0.155836820602417,0,2.76395916938782,36,0,0,0,0.5,1.87326037883759,0.0263523142784834,1.33039021492004,1,0,0,0,0.862038493156433,0,3.30192732810974,0,0,0.266030073165894,2.37841415405273,0.0831836238503456,0,2,0,0.0131761571392417,9.13445663452148,0,8.83064746856689,0,0,0,352.418762207031,11.3841133117676,0,0,3,379.096984863281,0,1,461.468231201172,7.99627590179443
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,412.456115722656,10.3289251327515,345.194702148438,0,8.52709770202637,1,0.182246178388596,5.34606504440308,0.207735031843185,3.55873084068298,0,0.211535513401031,2.509202003479,0,0,0,1.53818440437317,0,1,32.6699981689453,10,1.07014954090118,0.564968049526215,0.144337564706802,0,0,0,0,0,0,0.0583857148885727,-0.0322742648422718,0.125,4.45943164825439,0.0289574041962624,3.65134453773499,0,0.492799282073975,-0.0211941730231047,0,0,0,6,,0.594861328601837,-0.00434306636452675,0,0,0.55258584022522,0,0.20412415266037,0,116,188,0,0,0,0,0,0,0,11,0,0,0,0,0,0,8.10000038146973,0,0,674.030029296875,0,6.40000009536743,0,0,0,7.54531621932983,0.100000001490116,0,4.42924308776855,40,0,1,1,0.5,2.74241948127747,0,1.65503239631653,1,0,0,0,0.874708950519562,0,6.12046384811401,0,0,0.580877065658569,0,0.271750599145889,0,4,0,0.111803397536278,12.4944448471069,0,11.2458248138428,0,0,0,451.663146972656,11.218207359314,2,0,0,442.697601318359,0,4,445.069641113281,11.3289251327515
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2014.71813964844,35.7520942687988,1560.09875488281,0,12.4662551879883,1,1.46950852870941,8.10822582244873,2.1247763633728,7.17953109741211,2.67269611358643,1.86323297023773,6.324462890625,3.03934264183044,,1,5.65824890136719,,,82.25,31,3.53914260864258,2.31121063232422,1.17533838748932,0,0,0,3,0,0,0.408480614423752,-0.299358695745468,0,5.08746290206909,0.287190735340118,1.63976919651031,0,3.75820827484131,-0.338165611028671,1.17348229885101,0,1,1,,7.24003458023071,0.153257921338081,0.5,0,8.61607551574707,,1.29103946685791,0,210,458,5,,0.0680413842201233,0,0,0.150174587965012,0,13.4320983886719,0.635379731655121,0,0.25716707110405,0,1,0,5.32544374465942,0.130245730280876,0.0445750132203102,628.049987792969,,2.29072308540344,0.0474097840487957,,0,9.29096126556396,0.551823198795319,0.5,5.26710891723633,88,0.0441941730678082,0,,0.5,3.77830338478088,0.175469577312469,2.96345019340515,,0.0324090607464314,,,1.9982715845108,,6.94562911987305,0,,1.08343553543091,7.5181999206543,0.519090533256531,2.62074136734009,6,,0.242734625935555,20.0433826446533,0,19.6610164642334,0,0,,1080.85302734375,29.570405960083,1,0.75,2,1282.33203125,0,1,1854.34838867188,35.3180313110352
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2088.74853515625,26.3286762237549,1553.0087890625,0,12.4662551879883,1,1.5121237039566,7.99803733825684,1.69651734828949,7.73495864868164,1.53261888027191,1.86147832870483,6.1361083984375,0,0,4,4.3415265083313,1,2,94.5599975585938,26,3.3709614276886,2.40543627738953,1.08662402629852,0.100000001490116,0,0,0,0,0,0.209629982709885,-0.0475108176469803,0,5.08746290206909,-0.0172312334179878,0,0,3.72806739807129,0.000906996545381844,0,0,0,0,0,4.81010866165161,-0.0249314326792955,0,0,5.96599149703979,0,1.77670896053314,0,262,516,8,0,0.16666667163372,0,0,0.16666667163372,0,13.4320983886719,0.622008442878723,0,0.25,0,0,0,5.32544374465942,0.16666667163372,0.0555555559694767,628.049987792969,0,3.0625,0.0802477896213531,0,0,9.45710945129395,0.803003132343292,0,5.79518699645996,88,0.0361295826733112,0,0,0.5,4.73720693588257,0.166171491146088,3.38425254821777,0,0.0240863878279924,0,0,2.13867735862732,0,8.69190216064453,0,0,1.49246180057526,12.3619976043701,0.86309826374054,0,12,0,0.415875256061554,25.3966674804688,2,26.784740447998,0,0,0,1333.55053710938,35.446720123291,0,0.5,0,1542.65600585938,0,0,2164.1015625,36.000617980957
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,79.263427734375,0,0,0,5.207106590271,0.5,0.61237245798111,2.56066012382507,0.20412415266037,2.91421365737915,0,0,1.06066012382507,0,0,0,0,0,0,9.22999954223633,3,0,0,0,0,0,0,0,0,0,0.168171614408493,-0.0867317318916321,2.44948983192444,3.58496260643005,-0.0128095149993896,0,0,1.06066012382507,0.0154554387554526,0,0,1,0,0,0.353553384542465,0,3.36358571052551,0,0,0,1.56066012382507,0,24,28,0,0,0.353553384542465,0,0,0,0,6,0,0,0,0,1,0,1.63265311717987,0,0,259.010009765625,0,5.33333349227905,0,1,0,4.90824842453003,1.11237239837646,0,2.11237239837646,24,0.20412415266037,0,0,0.333333343267441,2.31649661064148,0,0.61237245798111,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.77446889877319,0,5.66418409347534,0,0,0,208.438781738281,7.99627590179443,4,0,0,198.32487487793,0,3,230.946090698242,3
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%29,1047.97192382812,21.0993919372559,919.112365722656,0,12.6733617782593,1,0.596261382102966,8.09222412109375,0.661472856998444,7.10056400299072,1.94416129589081,0.678584933280945,4.54611206054688,0,0,1,3.31613230705261,0,0,106.620002746582,19,2.74084258079529,1.70748269557953,1.04676640033722,0.125,0,0.25,2,0,0,0.505027949810028,-0.423970252275467,0,5.08746290206909,0.255309194326401,0,0,1.52015936374664,-0.124336294829845,0,0,2,2,0,1.80274939537048,0.164827808737755,0,0,2.38158059120178,0,1.14982986450195,0,213,564,5,0,0,0,0,0.102062076330185,2,15.0588235855103,0.0833333358168602,0,0.0589255653321743,0,0,0,8.16326522827148,0,0.0320750139653683,689.059997558594,0,6.47933864593506,0.0185185186564922,2,0,9.0892391204834,0.331849694252014,0,4.94866752624512,76,0,0,0,0.5,3.33992052078247,0.0481125228106976,2.11344957351685,0,0,0,0,1.32482039928436,0,8.56995296478271,0,0,0.859748303890228,9.42196369171143,0.396211087703705,0,5,2,0.196899726986885,20.8178520202637,0,19.3249225616455,1,0,0,813.869079589844,25.4269866943359,0,0.125,0,889.7373046875,1.15470051765442,2,1095.99645996094,21.3249225616455
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,269.118988037109,9.32448959350586,170.500854492188,0,7.27602100372314,0.666666686534882,0.203561648726463,4.21874380111694,0.179245501756668,3.20102000236511,0,0.110408402979374,2.12665247917175,0,0,0,1.37965285778046,0,1,76.75,9,0.537457466125488,0,0,0,0.333333343267441,0,1,0.5,0,0.157817736268044,-0.112797528505325,0,4.16992521286011,0.0917201563715935,1.41421353816986,0,1.08925569057465,-0.083023726940155,0.25,0,0,2,,1.20710682868958,0.0258188657462597,0,0,0.804737865924835,0,0.5,0,63,96,0,0,0,0,0,0,1,9,0.16666667163372,0,0,0,0,0,4.83950614929199,0,0,217.050003051758,0,3.55555558204651,0,0,0,5.16410255432129,0.120710678398609,0,2.60312223434448,34,0,1,1,0.400000005960464,1.52839851379395,0.0158113874495029,0.778459012508392,1,0,0,0,0.397199749946594,0,1,0,0,0.146726533770561,0.816496610641479,0,0,1,1,0,11.6289024353027,0,9.74410152435303,0,0,0,293.121551513672,11.5189418792725,1,0.25,0,292.02001953125,0,2,312.041687011719,11.4082860946655
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,745.325378417969,17.0448513031006,600.862182617188,0.16666667163372,11.5436058044434,0.800000011920929,0.477594941854477,7.66470384597778,0.515789449214935,6.92879199981689,0.825481832027435,0.321066826581955,5.50942230224609,0,0,2,4.08218955993652,0,2,107.150001525879,18,2.47233748435974,1.69861924648285,0.947890520095825,0,0,0,1,0,0,0.509424567222595,-0.263898819684982,0,5,-0.0846107676625252,0,0,2.44556045532227,0.205719798803329,0,0,0,2,0,2.89950346946716,-0.041251003742218,0,0,2.66218137741089,0,1.10649311542511,0.235702261328697,244,491,2,1,0,0,0,0.352559179067612,0,12.4567470550537,0.284517794847488,0,0.385379761457443,0.0840206891298294,0,0,5.55765581130981,0,0.0795777291059494,385.079986572266,0,3.25,0.0529007539153099,0,1,8.10707759857178,0.273445844650269,0.333333343267441,4.45783710479736,80,0,1.33748066425323,2,0.444444447755814,2.9825439453125,0.0229262411594391,1.91279399394989,1,0,0,0,1.17203521728516,0,3.19322633743286,0,1,0.501133918762207,5.47991371154785,0.250138759613037,0,3,1,0.120307706296444,20.5378284454346,0,20.4603080749512,0,0,0,685.599182128906,28.6186122894287,0,0.550321221351624,1,779.334838867188,0.793700516223907,3,1023.40362548828,23.1751518249512
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,30.919132232666,0,0,0,4.28445720672607,0.5,0.0372678004205227,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,1,63.3199996948242,2,0,0,0,0,0,0,1,0,0,0.25019508600235,-0.089219331741333,0,3.32192802429199,-0.0849447548389435,0,0,0.40824830532074,0.049066536128521,0,0,0,1,0,0,0,0,0,0,0,0.40824830532074,0,19,18,0,0,0,0,0,0,0,5,0,0,0,0,0,0,2.25,0,0,61.0299987792969,0,4,0,0,0,2.63991904258728,0.0645497217774391,0,1.18953263759613,16,0,0,0,0.333333343267441,0.597862660884857,0,0.174620419740677,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,6.90892601013184,1,4.8303689956665,0,0,0,96.9404983520508,5.60483837127686,0,0.5,1,84.3220977783203,0,1,72.0672760009766,3.10693192481995
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%2918,13292.548828125,321.417358398438,6848.66748046875,0,17,0.5,23.7589130401611,9.5,53.3493461608887,12.25,0,110.983833312988,15,0,0,0,13.75,0,0,0,78,11.8125,9.125,6.140625,0,0,0,0,0,0,0.602841317653656,0.102716021239758,0,5.45943164825439,-0.126361042261124,0,0,19.625,-0.694082379341125,0,0,8,0,0,42.875,0.196705862879753,0,0.125,86.328125,0,5,0.875,232,680,0,0,0.75,25.576530456543,0,3.5625,0,14.3520708084106,6.40625,0.125,11.3125,0.941946685314178,10,0,2.33333325386047,2.6875,4.06130933761597,214.119995117188,12,0.478709995746613,13.5892601013184,0,0,18.6067218780518,5.75434112548828,0,10.3033609390259,172,0.888375282287598,0,0,0.333333343267441,13.6068620681763,8.13638210296631,17.2899150848389,0,3.53702473640442,0,0,15.9015398025513,0,0,0,0,13.7587175369263,0,10.7297611236572,0,2,0,7.26495933532715,114.553039550781,0,49.4208488464355,0,0,0,4164.9453125,133.881103515625,0,0,0,6187.4697265625,0,0,12246.8056640625,318.319915771484
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1551.85754394531,58.8057632446289,752.326538085938,0,9.46410179138184,0.25,2.30384564399719,5.46410179138184,2.87501883506775,5.154700756073,9.12546539306641,3.63859963417053,4.97606754302979,0,,6,2.87293410301208,,,20.2299995422363,21,1.65868926048279,0.829344630241394,0.222222223877907,0,0,0,0,0,,0.343975722789764,-0.00172899139579386,0,4.58496236801147,-0.170084491372108,0,0,3.64273452758789,-0.0847692787647247,0,0,0,0,,4.97606754302979,-4.79899244965054e-06,0,0,7.01965713500977,,1.15470051765442,0,102,174,0,,0,0,0,0.0370370373129845,,10.0833330154419,0.666666686534882,0,0.222222223877907,0,0,,3.3950617313385,0,0.015625,37.060001373291,,1.5625,0.0955731347203255,,0,9.11668109893799,0.764585077762604,0,4.55834054946899,60,0,0,,0.200000002980232,3.80834031105042,0.384815126657486,3.44343066215515,,0,,,1.72171533107758,,0,0,,0.860857665538788,0,0.383553832769394,0,6,,0.0962037816643715,51.3382377624512,0,22.0907783508301,0,0,,991.575927734375,38.1815567016602,0,0,0,1146.26867675781,0,0,1599.27185058594,77.8965454101562
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,1072.81555175781,30.858377456665,922.999877929688,0,14.2925291061401,1,0.906187057495117,8.38264656066895,0.80254328250885,6.87061214447021,4.83240985870361,0.765779078006744,5.92870044708252,0,0,0,3.18461728096008,0,2,163.25,26,1.81755936145782,1.01757073402405,0.487589716911316,0,0,0,1,0,0,0.748675048351288,-0.212614670395851,0,5.16992521286011,-0.118912316858768,0.31622776389122,0,3.51761436462402,-0.0366232059895992,1.13216090202332,0,0,1,0,4.11831283569336,-0.0994823426008224,0,0,4.85045528411865,0,1.25867366790771,0,251,645,0,0,0,0,0,0,0,18,0.510085582733154,0,0,0,0,0,8.99173545837402,0,0,718.099975585938,0,5.68047332763672,0,0,1,9.48806381225586,0.508329510688782,0.333333343267441,4.82691526412964,78,0,1.41421353816986,2,0.5,3.39213800430298,0.0916609987616539,2.09698867797852,1,0,0,0,0.978321194648743,0,0.200000002980232,0,0,0.486869305372238,3.96671056747437,0.21563608944416,0,4,5,0.0790456384420395,24.5012474060059,0,20.5707473754883,4,0,0,746.938659667969,27.3418636322021,1,3.90926790237427,1,820.116760253906,0,1,1026.7890625,34.495361328125
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,423.533020019531,5.66446256637573,171.696548461914,0,6.69023466110229,0.666666686534882,0.291233360767365,4.3425350189209,0.317625373601913,3.43006896972656,1,0.233439296483994,2.81349611282349,0,0,2,1.99955224990845,0,0,35.25,10,1.20977282524109,0.469913214445114,0.176776692271233,0,0,0,0,0,0,0.204444706439972,-0.100946426391602,0,4.16992521286011,-0.0425814725458622,1.01626551151276,0,1.06903564929962,0.060430284589529,0.816496610641479,0,0,0,0,1.40829122066498,-0.0194117818027735,0,0,1.30473780632019,0,0.402368932962418,0,67,86,4,0,0,0,0,0.0833333358168602,0,7.11111116409302,0.117851130664349,0,0.142258897423744,0,0,0,3.23966932296753,0,0.0277777779847383,252.020004272461,0,1.70414197444916,0.027377737686038,1,0,5.29499959945679,0.142258897423744,0,2.72839784622192,40,0,0,0,0.400000005960464,1.74195027351379,0.0196418557316065,1.13892531394958,0,0,0,0,0.666426181793213,0,3.96540641784668,0,0,0.342146188020706,4.29827976226807,0.0970777943730354,0,6,0,0.0292277447879314,10.1344566345215,1,9.8303689956665,0,0,0,405.733917236328,11.9965543746948,1,0,0,434.580871582031,0,0,524.978576660156,11.5500202178955
InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,4304.654296875,73.2762451171875,4083.47192382812,0,19.5766220092773,1,1.93993198871613,13.5832490921021,2.96090459823608,12.3626461029053,27.5482120513916,3.64025974273682,11.7608594894409,0,0,10,11.1883230209351,0,1,92.6800003051758,57,9.12932586669922,7.41669988632202,5.96488189697266,0,0,2.99549388885498,1,0,0,1.22150278091431,-0.518962979316711,0.391486763954163,5.80735492706299,-0.0382516756653786,1.82378327846527,0,5.77586221694946,-0.38195127248764,7.74337148666382,0,4,0,0,11.3392820358276,0.554441809654236,0,0,17.2503566741943,0,1.97248339653015,0.196418553590775,504,1722,2,0,0,0,0,0.499485075473785,0,19.93359375,0.691060602664948,0,1.02427113056183,0.0793816149234772,0,0,7.60183238983154,0,0.160224080085754,1548.07995605469,0,2.92590022087097,0.251238137483597,6,2,15.2690534591675,0.794399976730347,0,8.52770328521729,162,0,0,0,0.5,6.43791484832764,0.176180154085159,5.09723567962646,0,0,0,0,3.85636234283447,0,1.32454168796539,2,0,2.63664174079895,14.1603002548218,1.73660910129547,0,9,1,1.16478872299194,34.1957511901855,0,36.6492881774902,2,0,0,1965.36279296875,56.0842170715332,3,0.25,1,2475.98120117188,2.1991720199585,1,3886.94018554688,67.1833267211914
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,341.955291748047,4.11792278289795,91.2741775512695,0,5.98312759399414,0.666666686534882,0.329329013824463,3.78769373893738,0.259733587503433,3.3650438785553,0.333333343267441,0.316126346588135,2.30453038215637,0,,2,1.4267463684082,,,26.0200004577637,7,1.30473780632019,0.333333343267441,0,0,0,0,0,0,0,0.0672009140253067,-0.0198609493672848,0,4,-0.00337254512123764,0,0,0.816496610641479,-0.00221526832319796,0,0,0,0,,0.760079681873322,-0.0298122633248568,0,0,1.13807117938995,,0.577350258827209,0,58,62,4,,0,0,0,0.0833333358168602,0,6.125,0,0,0.16666667163372,0,0,0,2.51999998092651,0,0.0277777779847383,140.020004272461,,1.79999995231628,0.0475345477461815,,0,5.0206446647644,0.285207271575928,0,2.67698907852173,36,0,0,,0.400000005960464,1.98798704147339,0,1.12198138237,,0,,0,0.588768482208252,,3.30192732810974,0,,0.440440118312836,5.65685415267944,0.095069095492363,0,6,,0,16.0727424621582,1,10.1179227828979,0,0,,411.37646484375,14.2358455657959,0,0,0,436.046875,0,0,513.993774414062,11.2358455657959
InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,3322.1025390625,56.3021469116211,3302.05419921875,0,19.4827632904053,0.666666686534882,2.59340453147888,12.1619396209717,2.49055099487305,11.456976890564,7.17539262771606,2.71952247619629,9.71830940246582,2.47687101364136,0,0,6.34292984008789,0,3,93.1399993896484,49,4.81333684921265,3.73782420158386,2.56253910064697,0,0,0.200000002980232,5,0,0,0.870891332626343,-0.450433939695358,0.928317785263062,5.70043992996216,0.0119366915896535,5.73597860336304,2,6.38302421569824,0.0978848561644554,6.37799167633057,0,2,5,0,7.42681550979614,-0.145314767956734,1.33748066425323,0,9.33353137969971,0,2.53575944900513,0,423,1467,0,0,0.16666667163372,0,0,0,0,22.2908096313477,1.18995404243469,0,0,0,1,0,9.46745586395264,0.235702261328697,0,2266.07006835938,0,5.51770114898682,0,2,2,15.7806034088135,1.30723750591278,0,8.83952713012695,132,0.0645497217774391,0,0,0.400000005960464,7.18122243881226,0.350518107414246,5.14895248413086,1,0.0564018338918686,0,0,2.91905474662781,0,5.49202013015747,3,0,1.97462999820709,14.7560434341431,1.23979723453522,1.53874456882477,3,1,0.749907076358795,31.0068016052246,0,30.1552925109863,2,0,0,1783.03979492188,44.8664131164551,4,1.09913980960846,2,2045.14758300781,2.11227893829346,6,2795.91064453125,57.9655265808105
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,328.240112304688,5.77764797210693,97.3266677856445,0,5.81999111175537,0.666666686534882,0.182246178388596,3.9318516254425,0.280940115451813,2.91228413581848,0,0.315659642219543,2.30209517478943,0,0,0,1.59538793563843,,1,57.9700012207031,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,0,0.0928518250584602,-0.0431623421609402,0,4,-0.00900765787810087,0,0,0.492799282073975,0.0120705673471093,0,0,0,4,,0.594861328601837,-0.0241726636886597,0,0,0.492799282073975,0,0.20412415266037,0,60,64,0,0,0,0,0,0.102062076330185,0,6.125,0,0,0.0721687823534012,0,0,0,3.11111116409302,0,0.136930644512177,200.039993286133,,1.79999995231628,0.0612372420728207,0,0,5.35584735870361,0.100000001490116,0,3.7470805644989,34,0,1,1,0.400000005960464,2.87243008613586,0,2.04544568061829,1,0,0,0,1.51918494701385,1,3.30192732810974,0,0,1.09478890895844,0,0.193185165524483,0,0,0,0.0500000007450581,15.6221981048584,0,12.585394859314,0,0,0,418.847747802734,13.5577774047852,0,0,0,436.269897460938,0,4,484.657897949219,10.1100187301636
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%2C1H3,1998.58044433594,24.660737991333,1520.55810546875,0,12.6983060836792,0.800000011920929,1.22168064117432,8.66470336914062,1.7175041437149,8.04429340362549,5.9316611289978,1.9637246131897,7.00023889541626,0,0,5,5.66181039810181,0,1,40.5400009155273,29,4.6181435585022,3.27479839324951,2.62443423271179,0,0,0,1,0,0,0.171228691935539,-0.0577469021081924,0,5.16992521286011,-0.0283921509981155,1.26940941810608,0,3.42143082618713,0.00774731859564781,1.4816472530365,0,4,1,0,5.02519607543945,-0.00665904162451625,0,0,6.83550786972046,0,1.29794895648956,0.0785674229264259,276,590,7,0,0,0,0,0.37359693646431,0,13.0050001144409,0.480313450098038,0,0.619346439838409,0.0441941730678082,0,0,5.17479181289673,0,0.153896108269691,783.030029296875,0,2.40000009536743,0.218667790293694,0,0,10.0512342453003,0.564284384250641,0,5.87382888793945,98,0,0,0,0.444444447755814,4.50619506835938,0.116837978363037,3.32010507583618,1,0,0,0,2.44508051872253,0,9.72837352752686,0,0,1.68647444248199,17.9952964782715,1.01064896583557,0,9,1,0.663553297519684,19.9089260101318,0,21.2179279327393,0,0,0,1214.70654296875,31.0482978820801,1,0.333333343267441,1,1457.87768554688,0,1,2120.61108398438,31.4352073669434
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,8203.173828125,123.27668762207,7567.369140625,0,39.0010604858398,0.933333337306976,4.13205909729004,25.3850173950195,4.94287729263306,25.87473487854,17.0322761535645,6.25816869735718,19.8502044677734,0,0,14,15.802526473999,3,7,243.429992675781,94,13.6181535720825,10.1518077850342,6.96119689941406,0,0,0,2,0,0,0.957324028015137,-0.370689213275909,0.234268993139267,6.75488758087158,0.0398161225020885,6.36754894256592,0,11.4211730957031,0.032663993537426,5.8851318359375,0,7,0,0,15.9002923965454,-0.139393553137779,0,0,22.8998527526855,0,6.67361116409302,0,2639,15558,16,0,0.781474411487579,0,0,0.413860529661179,0,43.5754089355469,1.69048857688904,0,0.846838653087616,0,0,1,18.0926647186279,0.364250779151917,0.145334750413895,5059.169921875,0,10.9936227798462,0.269423484802246,1,2,29.9956893920898,2.44233775138855,1.29482793807983,18.2410659790039,296,0.094130240380764,0,3,0.482758611440659,14.6299867630005,0.401662617921829,9.90606212615967,0,0.0299336053431034,0,0,6.68479299545288,0,19.22975730896,4,0,4.94550085067749,40.2944183349609,2.9638843536377,0,23,2,1.63562417030334,81.5679016113281,0,89.0658493041992,0,0,0,4515.97607421875,113.970138549805,3,4.263108253479,0,5351.654296875,0.708947658538818,3,7820.77294921875,120.709259033203
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,379.424194335938,9.46347427368164,185.4072265625,0.5,7.39734125137329,1,0.312513738870621,4.86370325088501,0.360740959644318,3.71515321731567,0,0.32061642408371,3.04611206054688,0,0,0,2.14388990402222,0,2,65.3399963378906,11,1.59341299533844,0.745812296867371,0.353553384542465,0,0,0,0,0,0,0.127787634730339,-0.0815860629081726,0,4.32192802429199,0.107379138469696,0,0,0.932625710964203,-0.100789979100227,0,0,0,4,,1.22850155830383,0.0290541704744101,0,0,1.35230541229248,0,0.40824830532074,0,90,121,0,0,0,0,0,0.0833333358168602,0,8.10000038146973,0,0,0.117851130664349,0,0,0,4,0,0.0500000007450581,234.059997558594,0,2.28571438789368,0.0447213612496853,0,0,5.43377828598022,0.200000002980232,0.25,3.03005933761597,44,0,2.30940103530884,2,0.5,2.11838674545288,0,1.38988673686981,2,0,0,0,0.898887276649475,0,3.53277564048767,0,0,0.543834984302521,0,0.159938678145409,0,1,0,0.0480618439614773,12.9888906478882,0,12.4916486740112,0,0,0,367.281616210938,14.4640312194824,0,0.16666667163372,0,400.615081787109,0,2,482.839569091797,13.7130851745605
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%2C1H3,3513.75122070312,56.4026641845703,3183.3310546875,0,16.4219207763672,0.800000011920929,1.65968954563141,11.6858720779419,2.53753423690796,10.9136419296265,21.3672943115234,3.10514354705811,10.2500095367432,0,0,8,9.78564262390137,0,1,74.2200012207031,47,7.89913558959961,6.41362047195435,5.16561126708984,0,0,1.51622176170349,1,0,0,0.8549684882164,-0.342782139778137,0,5.58496236801147,0.0621128529310226,0.944173991680145,0,4.83660221099854,-0.545241296291351,2.4911732673645,0,4,0,0,9.52715587615967,0.66319477558136,0,0,14.2630453109741,0,1.70031785964966,0.196418553590775,391,1132,4,0,0,0,0,0.522165536880493,0,16.1938781738281,0.577658295631409,0,1.01781952381134,0.0793816149234772,0,0,6.02055168151855,0,0.166238144040108,1048.06005859375,0,2.33333325386047,0.245645403862,4,2,12.6072568893433,0.692337870597839,0,7.4696249961853,142,0,0,0,0.444444447755814,5.75286388397217,0.155708998441696,4.50429058074951,0,0,0,0,3.43170738220215,0,3.63587737083435,2,0,2.33435201644897,18.3096237182617,1.52248334884644,0,9,1,1.02271699905396,28.6468143463135,0,31.3209190368652,2,0,0,1693.7197265625,48.7558479309082,1,0.25,1,2133.458984375,1.39629077911377,1,3328.45458984375,54.306022644043
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%29,10151.154296875,158.181365966797,9572.197265625,0,42.8607139587402,0.928571403026581,4.7367959022522,26.7500953674316,5.80765914916992,28.9362106323242,0,7.16057634353638,21.4594135284424,0,0,14,17.9481086730957,4,10,426.420013427734,110,15.1876564025879,10.9210119247437,9.35339832305908,0.0476190485060215,0.868474066257477,0,6,0,0,1.43751335144043,-0.449405342340469,0,6.85798120498657,-0.106053799390793,0,0,14.4179229736328,-0.196426555514336,0,0,6,0,0,21.3481788635254,-0.0428637750446796,0,0,32.1558609008789,0,8.81057643890381,0,2634,17325,10,0,1.15470051765442,0,0,0.33791571855545,0,47.478458404541,2.54207372665405,0,0.937020421028137,0,0,2,17.8752002716064,0.524377405643463,0.125863581895828,4263.259765625,0,10.52734375,0.275738030672073,0,2,30.2115345001221,2.83245873451233,1.29482793807983,18.6347312927246,326,0.129261121153831,0,2,0.481481492519379,15.2974863052368,0.539522230625153,10.2356443405151,0,0.0402007550001144,0,0,7.05727195739746,0,9.36526298522949,8,0,5.0102219581604,37.7282447814941,3.15249872207642,0,18,6,2.10343360900879,97.0624465942383,2,103.401390075684,0,0,0,5111.92529296875,131.952713012695,0,10.797119140625,0,6165.72900390625,0,0,9326.4580078125,144.746276855469
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%29,698.275939941406,17.113899230957,487.068756103516,0,8.26758480072021,1,0.347735911607742,5.21954536437988,0.562226474285126,4.57215070724487,1.5,0.506179809570312,2.9730658531189,0,0,3,2.75758361816406,0,0,84.8099975585938,12,1.56730246543884,1.09929239749908,0.260491460561752,0,0,0,0,0,0,0.214058935642242,-0.159165561199188,0,4.45943164825439,0.12118112295866,1.5,0,1.04670643806458,-0.107235543429852,0.711378633975983,0,0,2,0,2.01430463790894,0.0388003624975681,0,0,2.10376572608948,0,0.781474411487579,0,103,158,1,0,0,0,0,0.0680413842201233,0,9.09090900421143,0,0,0.184195280075073,0,0,0,4.13265323638916,0,0.0144337564706802,331.040008544922,0,2.84444451332092,0.0360260978341103,0,0,7.17484521865845,0.283186197280884,0.5,3.92686486244202,50,0,0,0,0.5,2.66748070716858,0,1.46000862121582,0,0,2,0,1.08458745479584,0,1.65096366405487,0,0,0.531938850879669,4.24583578109741,0.323128581047058,0,4,1,0.0703119933605194,18.6221981048584,0,13.666618347168,0,0,0,619.254333496094,19.9710292816162,1,0,0,667.478820800781,0,2,820.014587402344,16.5023097991943
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,4335.7607421875,41.9925537109375,3458.48876953125,0,17.1125202178955,1,5.0820951461792,11.3430080413818,8.40726089477539,11.4497766494751,5.91708946228027,11.3521718978882,10.0531797409058,5.27934312820435,0,0,8.49035167694092,0,2,43.3699989318848,48,6.93322563171387,5.38246870040894,4.33130502700806,0,0,0,3,0,0,0.390694141387939,-0.18057207763195,0.388067483901978,5.58496236801147,-0.00281045073643327,5.90816974639893,1,6.69865083694458,0.00770367262884974,4.98152256011963,0,3,8,0,11.0493059158325,-0.0109257949516177,1.77338373661041,0,15.3331117630005,0,2.71815133094788,0.0833333358168602,472,1250,0,0,0.235702261328697,0.25,0,0.428855359554291,0,17.4156379699707,1.08504247665405,0,0.957115232944489,0.0721687823534012,2,0,6.02055168151855,0.23848395049572,0.327493518590927,2697.03002929688,0,2.64412069320679,0.699958086013794,1,1,15.2683506011963,2.00180125236511,0,9.74446964263916,140,0.20412415266037,0,0,0.5,9.15160655975342,0.758997678756714,8.10033226013184,0,0.154462784528732,0,0,6.73385620117188,0,10.5026302337646,2,0,5.28741025924683,20.5622844696045,3.90157699584961,6.72457647323608,9,0,2.88096141815186,26.3234062194824,0,28.3283672332764,4,0,0,2061.10766601562,45.7670211791992,3,0.0833333358168602,1,2570.13842773438,0.447213590145111,3,4063.06591796875,50.3246421813965
InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,452.365234375,12.4906749725342,355.061614990234,0,9.39734077453613,1,0.203561648726463,5.71874380111694,0.164600849151611,4.26168012619019,0,0.10823579877615,2.89565467834473,0,0,0,1.84216499328613,0,1,76.75,12,0.84427398443222,0.501885175704956,0.321114271879196,0,0.333333343267441,0,1,0.5,0,0.157817542552948,-0.112798593938351,0,4.58496236801147,0.0917155593633652,1.91925978660583,0,1.08925569057465,-0.0830141082406044,0.142857149243355,0,0,5,,1.17258894443512,0.0257975775748491,0,0,0.71129447221756,0,0.5,0,139,241,0,0,0,0,0,0,1,12,0.16666667163372,0,0,0,0,0,7.63888883590698,0,0,544.049987792969,0,6.25,0,0,0,7.28542280197144,0.120710678398609,0,4.10312223434448,46,0,1,1,0.5,2.58905863761902,0.0158113874495029,1.56651949882507,1,0,0,0,0.873744070529938,0,5.67623996734619,0,0,0.465486645698547,1.34123075008392,0.227304011583328,0,4,1,0.126759469509125,14.6289024353027,0,12.744101524353,0,0,0,469.340362548828,14.5189418792725,1,0.25,0,469.53076171875,0,2,492.973571777344,14.4082860946655
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0,0,0,0,3.5773503780365,1,0,1.73205077648163,0,1.73205077648163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.129209727048874,-0.0963552892208099,0,3,0.031750425696373,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0.577350258827209,0,9,9,0,0,0,0,0,0,0,4,0,0,0,0,0,0,1.33333337306976,0,0,4.03000020980835,2,,0,0,0,4.80909824371338,1.4578629732132,0,2.4432008266449,12,0,0,0,0.5,3.31373596191406,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,62.6835975646973,0,12.5561504364014,1,0,0,228.361831665039,47.9866561889648,0,0,0,194.132553100586,0,0,135.155410766602,0
InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,3828.041015625,67.9626083374023,3968.08642578125,0,21.767219543457,0.571428596973419,2.51704263687134,13.578441619873,2.78579568862915,12.7393999099731,8.32371044158936,3.02801132202148,10.2777090072632,2.95573782920837,0,0,7.54815816879272,0,4,,54,5.65636825561523,3.95794034004211,2.83674836158752,0,0,0.669432938098907,6,0,0,1.06188428401947,-0.586754024028778,1.54588067531586,5.85798120498657,0.0344698429107666,6.53862380981445,2,6.31597709655762,0.22231836616993,8.72923469543457,0,2,4,0,8.83666515350342,-0.341304391622543,1.67081260681152,0,11.7669038772583,0,2.7260901927948,0,512,1982,0,0,0.117851130664349,0,0,0,0,25.2622222900391,1.00134527683258,0,0,0,1,0,11.0394811630249,0.16666667163372,0,2437.080078125,0,6.49108362197876,0,3,3,17.227237701416,1.30777072906494,0,9.41939735412598,146,0.0589255653321743,0,0,0.363636374473572,7.43011665344238,0.29123842716217,5.15448951721191,1,0.0438416190445423,0,0,3.12662506103516,0,5.49202013015747,4,0,2.01743268966675,15.4479932785034,1.19772231578827,1.53874456882477,2,0,0.755622088909149,34.7812728881836,0,33.8194770812988,2,0,0,1997.90466308594,50.3050651550293,4,0.922707974910736,4,2302.00048828125,2.91478443145752,6,3175.60766601562,63.2976188659668
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0,0,0,0,2.70710682868958,1,0,1.41421353816986,0,0.70710676908493,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0164902284741402,-0.00670298840850592,0,2.58496260643005,-0.00154212629422545,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,0,0,19.0100002288818,0,0,0,0,1,3.24841809272766,0,0,1.5421416759491,6,0,0,0,0.5,0.801783740520477,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46.2580909729004,0,7.65267562866211,0,0,0,114.287864685059,6.65267562866211,0,0,2,79.9560928344727,0,0,32.428466796875,0
InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,3462.85815429688,60.2984199523926,3465.81958007812,0,19.9827632904053,0.666666686534882,3.17508316040039,12.5750589370728,3.21128344535828,12.5191698074341,6.5189266204834,3.64859914779663,10.6857433319092,5.24915361404419,0,0,7.0704460144043,0,3,105.669998168945,52,5.40114450454712,4.1686577796936,2.86160159111023,0,0,0.669432938098907,4,0,0,1.05591678619385,-0.484693378210068,0.928317785263062,5.75488758087158,-0.128749445080757,4.66380786895752,1,7.56715869903564,0.249525681138039,6.38911533355713,0.20412415266037,3,5,0,9.09138202667236,-0.158426403999329,2.43803572654724,0.466312855482101,11.4861421585083,0,3.06601619720459,0.262188702821732,454,1588,0,0,0.25,0.333333343267441,0.117851130664349,0.457630306482315,0,21.7027339935303,1.42416501045227,0.260110020637512,0.705784499645233,0.142258897423744,2,0,8.02469158172607,0.294627815485001,0.182282716035843,2434.080078125,0,4.30221223831177,0.24728998541832,3,1,16.1888523101807,1.63951623439789,0,9.27935314178467,148,0.106216385960579,0,0,0.400000005960464,8.01687812805176,0.414033830165863,5.83583927154541,1,0.0633462816476822,0,0,3.40282011032104,0,4.48785066604614,2,0,2.35314273834229,12.1310176849365,1.4930340051651,2.73541784286499,4,1,0.878778457641602,32.7812728881836,0,32.8194770812988,3,0,0,1818.70434570312,48.8626899719238,4,1.09913980960846,2,2156.92553710938,2.92363142967224,6,2943.72680664062,62.8465538024902
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,465.837310791016,7.83092641830444,317.494873046875,0,8.10444831848145,0.75,0.208842352032661,5.2876935005188,0.172654092311859,4.47523307800293,0,0.178267031908035,2.87701010704041,0,0,1,2.04485034942627,0,0,27.9599990844727,10,1.65869188308716,0.739859580993652,0.421097666025162,0,0,0,0,0,0,0.106236204504967,-0.0195449460297823,0.5,4.45943164825439,-0.00304825906641781,1.73832869529724,0,0.721687853336334,-0.0642756372690201,0.5,0,0,0,0,0.760310351848602,0.0209413077682257,0,0,0.953232765197754,0,0.61237245798111,0,120,174,5,0,0,0,0,0.102062076330185,0,9.09090900421143,0,0,0.0721687823534012,0,0,0,4.79289960861206,0,0.0320750139653683,374.029998779297,0,3.78698229789734,0.0143443830311298,0,0,6.72839212417603,0.274535596370697,1,3.42871761322021,48,0,1.41421353816986,2,0.428571432828903,2.37220549583435,0,1.09527039527893,1,0,0,0,0.635743260383606,0,6.08364343643188,0,0,0.413724303245544,3.04182171821594,0.127752721309662,0,6,0,0.0571946054697037,12.079963684082,0,12.2185316085815,0,0,0,495.442016601562,14.1909141540527,2,0,0,518.685913085938,0,0,597.084777832031,11.1632966995239
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,58.087703704834,1.55346596240997,9.7847318649292,0,4.99156379699707,1,0.085546188056469,2.80806040763855,0.0182574186474085,1.92166829109192,0,0,1.39384686946869,0,0,0,0.288675129413605,0,1,56.4599990844727,4,0,0,0,0,0.333333343267441,0,0,0.5,0,0.152077585458755,-0.0806895345449448,0,3.58496260643005,0.0653918832540512,0.5,0,0.577350258827209,-0.091814711689949,0,0,0,0,0,0.288675129413605,0.0310735702514648,0,0,0,0,0.288675129413605,0,29,31,0,0,0,0,0,0,0,6,0,0,0,0,0,0,3.20000004768372,0,0,34.0400009155273,0,3,0,0,0,3.24988913536072,0.100000001490116,0,1.27700138092041,20,0,1,1,0.5,0.705256462097168,0,0.267195850610733,1,0,0,1,0.0182574186474085,0,0,0,0,0,0,0,0,0,0,0,7.85443305969238,0,6.41200971603394,0,0,0,115.448028564453,6.24582433700562,1,0,0,106.515022277832,0,0,98.6348648071289,5.19035720825195
InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,1259.94689941406,21.0993919372559,1005.865234375,0,13.0520420074463,0.800000011920929,1.21754837036133,7.83151721954346,1.20295643806458,7.7953634262085,2.94168281555176,1.21035265922546,5.0818305015564,0.844213604927063,0,3,3.43394470214844,0,0,72.7200012207031,22,2.80642437934875,1.71861755847931,0.870686531066895,0,0,0,0,0,0,0.308349698781967,-0.0953212976455688,1.5,5.08746290206909,-0.0669425427913666,2.62886881828308,0,2.79600358009338,0.0106438305228949,2.07432460784912,0,3,2,0,3.27134704589844,0.0709193646907806,3,0,4.18043899536133,0,2.36539793014526,0,238,560,3,0,0.353553384542465,0,0,0.0680413842201233,0,15.0588235855103,0.235702261328697,0,0.155437618494034,0,1,1,6.25,0,0.0240562614053488,1172.0400390625,0,5.01760005950928,0.0416575223207474,0,0,10.5652551651001,1.60412395000458,0,5.69009733200073,82,0.25,0,0,0.444444447755814,5.19296216964722,0.0567813441157341,2.48441076278687,0,0,0,0,1.46005833148956,0,3.61939930915833,0,0,0.999377191066742,10.3251247406006,0.522112369537354,1.08274495601654,5,3,0.244164258241653,19.6833953857422,0,18.3286457061768,1,0,0,964.824157714844,26.3252010345459,3,0.57235711812973,0,1071.47607421875,0,5,1407.26867675781,25.0442943572998
InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,402.396820068359,6.16246128082275,145.331512451172,0,6.69023466110229,0.666666686534882,0.570301592350006,4.3425350189209,0.625612914562225,3.43006896972656,0,0.617442071437836,2.81349611282349,0,,0,1.99955224990845,,1,32.6699981689453,10,1.20977282524109,0.469913214445114,0.176776692271233,0,0,0,0,0,0,0.0560911558568478,-0.0289624854922295,0,4.16992521286011,0.0252738296985626,1.3731781244278,0,1.06903564929962,-0.0169413592666388,1,0,0,4,,1.40829122066498,-0.00701768137514591,0,0,1.30473780632019,0,0.402368932962418,0,67,86,0,0,0,0,0,0.0833333358168602,0,7.11111116409302,0.117851130664349,0,0.142258897423744,0,0,0,3.23966932296753,0,0.0645497217774391,369.029998779297,,1.70414197444916,0.0934172347187996,0,0,5.7084527015686,0.264223843812943,0,3.44259929656982,40,0,1,1,0.400000005960464,2.58952522277832,0.0577350258827209,1.87278091907501,1,0,0,0,1.20425724983215,,3.96540641784668,0,,0.766185581684113,2.14913988113403,0.223913550376892,0,4,0,0.0524377413094044,10.4944448471069,0,10.2458248138428,1,0,,398.915283203125,12.3843927383423,1,0,0,430.057098388672,0,2,518.270385742188,11.3289251327515
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,99.636474609375,1.33209192752838,19.2929401397705,0,4.99156379699707,1,0.228824555873871,2.80806040763855,0.0707106813788414,1.92166829109192,0,0,1.39384686946869,0,0,0,0.288675129413605,0,0,32.5900001525879,4,0,0,0,0,0,0,1,0,0,0.0238622296601534,0.00603731954470277,0.333333343267441,3.58496260643005,-0.0113967172801495,1.41421353816986,0,0.577350258827209,-0.00616778479889035,1.41421353816986,0,0,1,0,0.288675129413605,-0.000403932470362633,0,0,0,0,0.288675129413605,0,29,31,0,0,0,0,0,0,0,6,0,0,0,0,0,0,3.20000004768372,0,0,166.020004272461,0,3,0,0,0,4.10153388977051,0.15811388194561,0,1.98426699638367,20,0,0,1,0.5,1.18882751464844,0,0.682377934455872,0,0,0,0,0.0707106813788414,0,0,1,0,0,1,0,0,1,1,0,7.13445711135864,0,5.719651222229,0,0,0,184.655426025391,5.66446256637573,2,0,0,168.299468994141,0,2,157.388046264648,4.8303689956665
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1717.30029296875,24.1393203735352,1185.3466796875,0,11.7067422866821,0.800000011920929,1.29506874084473,7.57538747787476,1.27869057655334,7.05539989471436,5.26933193206787,1.53364551067352,5.94414329528809,0,0,6,4.03467750549316,0,0,52.0400009155273,24,3.39886808395386,2.18593811988831,1.32471287250519,0.111111111938953,0,0,0,0,0,0.147421211004257,-0.0306154899299145,0,5,-0.0716841965913773,0,0,3.11453151702881,0.0310735199600458,0,0,2,0,0,3.48781371116638,0.00676789786666632,0,0,4.9586329460144,0,1.27614235877991,0,230,440,6,0,0,0,0,0.136082768440247,0,12.4567470550537,0.416666656732559,0,0.350732952356339,0,0,0,5.10416650772095,0,0.0481125228106976,489.040008544922,2,2.83111119270325,0.106388509273529,0,0,9.88658905029297,0.660660147666931,0,5.43731164932251,82,0,0,0,0.444444447755814,4.28698444366455,0.136886715888977,2.98888921737671,0,0,0,0,1.7744802236557,0,5.46963167190552,0,0,1.23432004451752,15.0080585479736,0.65843939781189,0,10,0,0.351151168346405,32.1454849243164,2,21.2358455657959,0,0,0,1160.93017578125,32.4716911315918,0,0,0,1333.83264160156,0,0,1811.68762207031,37.3562355041504
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,58.8737564086914,8.71275329589844,22.8639373779297,0,4.12132024765015,1,0,2.41421365737915,0,1.35355341434479,0,0,0.70710676908493,0,0,0,0.353553384542465,0,0,9.22999954223633,2,0,0,0,0,0,0,0,0,0,0.28129854798317,-0.241093024611473,0,3.32192802429199,0.153912678360939,0,0,0,-0.0687064453959465,0,0,0,2,0,0,0.0152375204488635,0,0,0,0,0,0,24,20,0,0,0,0,0,0,0,5,0,0,0,0,0,0,4,0,0,44.0299987792969,2,4,0,1,0,4.09024858474731,0,0,2.18091773986816,14,0,0,0,0.5,0.858777821063995,0,0.462910056114197,0,0,0,0,0.262445330619812,0,0.5,0,0,0,0,0,0,0,0,0,21.1999759674072,0,8.56765842437744,0,0,0,156.442977905273,8.86397171020508,0,0,0,131.628326416016,0,0,94.4086608886719,5.90347480773926
InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,2625.38354492188,38.3542404174805,2369.89916992188,0,15.5267333984375,0.833333313465118,1.47375512123108,10.6858720779419,1.90825271606445,9.41941261291504,6.07259321212769,2.14883351325989,7.83605909347534,0,0,4,6.46786022186279,0,2,130.710006713867,33,5.29105520248413,3.94917178153992,2.80592155456543,0,0,0,1,0,0,0.404060304164886,-0.169136300683022,0,5.45943164825439,-0.0703167244791985,0,0,3.23417472839355,0.0892537087202072,0,0,1,2,0,4.8136682510376,-0.100538149476051,0,0,6.75077867507935,0,1.30274939537048,0.117851130664349,397,1059,6,1,0,0,0,0.274971663951874,0,16.84375,0.386082768440247,0,0.528555750846863,0.102062076330185,0,2,7.71349859237671,0,0.150389090180397,982.080017089844,0,3.92561984062195,0.188246607780457,0,0,12.338547706604,0.671913862228394,1.19055080413818,7.52362155914307,114,0,0.536342144012451,1,0.454545468091965,5.74812269210815,0.114354111254215,4.31183767318726,0,0,0,0,3.07579255104065,0,7.03273344039917,0,0,2.05729293823242,13.9972095489502,1.29907333850861,0,8,1,0.790381729602814,31.89111328125,0,29.9418907165527,1,0,1,1619.43774414062,43.9430236816406,0,0.481411129236221,1,1928.32922363281,0,4,2709.48608398438,45.7177848815918
InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,1562.07922363281,42.746940612793,1299.62817382812,0,15.2840929031372,0.833333313465118,1.07959830760956,9.45512580871582,1.29679822921753,7.93339157104492,7.27411651611328,1.42665159702301,6.81060647964478,0,0,0,5.07336950302124,0,1,155.410003662109,32,3.54913663864136,1.90129578113556,1.19747889041901,0,0,0,1,0,0,0.822011291980743,-0.318532943725586,0,5.32192802429199,-0.120017521083355,0,0,3.65507459640503,0.164539396762848,0,0,0,3,0,5.42832183837891,-0.395425349473953,0,0,7.41556262969971,0,1.32572078704834,0,325,830,0,0,0,0,0,0.0453609228134155,0,18.0499992370605,0.499979764223099,0,0.200232788920403,0,0,0,8.44444465637207,0,0.0261891391128302,916.109985351562,1,4.4963264465332,0.0653670728206635,1,0,11.0361700057983,0.53071403503418,0.333333343267441,6.2334156036377,94,0,1.41421353816986,2,0.454545468091965,4.42028713226318,0.0991452634334564,2.9263744354248,1,0,0,0,1.83934283256531,0,0.721124768257141,0,0,1.07265913486481,4.38449954986572,0.500965774059296,0,4,5,0.243076831102371,34.2140007019043,0,25.8545761108398,5,0,0,974.084228515625,35.5663452148438,0,2.74945116043091,0,1103.50927734375,1.62648916244507,4,1464.90405273438,43.9893760681152
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,444.263092041016,17.6776180267334,357.695343017578,0.333333343267441,9.56047821044922,0.75,0.257740557193756,5.61259078979492,0.270169079303741,4.56383609771729,0,0.210943922400475,2.83177065849304,0,0,0,2.19782185554504,0,3,114.370002746582,13,1.03780853748322,0.396574229001999,0.136082768440247,0,0.816496610641479,0,1,0.816496610641479,0,0.153768226504326,-0.0882842466235161,0,4.58496236801147,0.0963400676846504,1.41421353816986,0,1.2741539478302,-0.135909050703049,0.25,0,0,2,,1.91036438941956,0.073542520403862,0,0,1.83604872226715,0,0.810617208480835,0,116,217,0,1,0,0,0,0,1,12,0.117851130664349,0,0,0,0,1,6.50887584686279,0,0,268.079986572266,0,5.32544374465942,0,0,0,6.48059940338135,0.163880184292793,0.333333343267441,3.21827077865601,48,0,2.37841415405273,1,0.428571432828903,1.92231166362762,0.0176776703447104,0.989272713661194,1,0,0,0,0.549440860748291,0,1,0,0,0.233881875872612,0.816496610641479,0.0528659746050835,0,1,0,0.020412415266037,16.123348236084,0,14.0451154708862,0,0,0,402.640899658203,17.179573059082,1,0.721124768257141,0,417.653106689453,0,2,473.449920654297,16.4330615997314
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0,0,0,0,4.5,1,0,2,0,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.165931820869446,-0.0996491611003876,0,3.32192802429199,0.0166832506656647,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,12,16,0,0,0.5,0,0,0,0,5,0,0,0,0,1,0,1,0,0,29.0300006866455,2,,0,0,0,4.14575147628784,1.31440567970276,0,1.82287561893463,20,0.242977157235146,0,0,0.5,2.3943042755127,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21.9275512695312,0,8.48526000976562,0,0,0,174.607330322266,25.5360412597656,1,0,0,164.597854614258,0,2,171.307083129883,0
InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,2405.55786132812,38.7749366760254,2208.69775390625,0,14.5875759124756,0.800000011920929,1.21979415416718,9.58135223388672,1.64333522319794,8.47641754150391,1.75078201293945,1.78433132171631,6.69366836547852,2.37841415405273,0,3,5.66093254089355,0,0,53.310001373291,32,4.58608055114746,2.56053900718689,1.71453738212585,0,0,0,1,0,0,0.292439550161362,-0.226079374551773,0,5.32192802429199,0.11881348490715,2.52216148376465,0,3.31168484687805,-0.0208053570240736,1.0433896780014,0,3,0,0,5.94178485870361,-0.00660611875355244,0.5,0,8.12590408325195,0,1.50997591018677,0,284,747,9,0,0.0833333358168602,0,0,0.185395404696465,1,16.3718814849854,0.380039840936661,0,0.176031038165092,0,1,0,7.31985712051392,0.0833333358168602,0.0598527938127518,709.039978027344,1,3.81440448760986,0.0614234358072281,1,0,11.2628583908081,0.616885542869568,0,6.21952772140503,100,0.0255155190825462,0,0,0.444444447755814,4.54209280014038,0.109708048403263,3.13607048988342,0,0.0170103460550308,0,0,2.10910487174988,0,13.8074445724487,0,0,1.41550195217133,13.2383785247803,0.714063823223114,4.25141477584839,10,1,0.390917837619781,29.6216793060303,0,24.1141986846924,0,0,0,1367.17810058594,35.7811508178711,0,0,0,1596.19555664062,0.5,0,2233.810546875,38.0622100830078
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,114.595428466797,0,0,0,6.07735013961792,0.5,0.70141464471817,2.94337558746338,0.0353479757905006,3.52072596549988,0,0,1.73205077648163,1,3,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0.40569195151329,-0.160426452755928,0,3.80735492706299,-0.168829381465912,0,0,2.5980761051178,0.126409858465195,0,0,0,0,0,0.577350258827209,0,0,0,0,0,1.65470051765442,0,29,42,0,0,0.288675129413605,0,0,0,0,7,0.866025388240814,0,0,0,1,0,1.85185182094574,0.288675129413605,0,7.05000019073486,2,2.66666674613953,0,0,0,4.47903060913086,0.521869122982025,0,2.16492915153503,30,0.0155869917944074,0,0,0.333333343267441,1.93857371807098,0.159065887331963,0.742307484149933,0,0.0200404189527035,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26.9316387176514,0,11.6488304138184,1,0,0,186.186630249023,26.8677158355713,0,0,0,184.513885498047,0,2,207.008987426758,28.0140857696533
InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,18.4236164093018,0,0,0,5.207106590271,0.5,0.0572702661156654,2.56066012382507,0.00721537554636598,2.91421365737915,0,0,1.06066012382507,0,4,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0.407212108373642,-0.154796242713928,0,3.58496260643005,-0.161664739251137,0,0,1.06066012382507,0.112854935228825,0,0,0,1,0,0.353553384542465,0,0,0,0,0,1.56066012382507,0,24,28,0,0,0.353553384542465,0,0,0,0,6,0,0,0,0,1,0,1.63265311717987,0,0,19.0400009155273,0,5.33333349227905,0,0,0,2.71896457672119,0.178520336747169,0,1.1877613067627,24,0.0190900880843401,0,0,0.333333343267441,0.748808205127716,0,0.151522874832153,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,12.0081768035889,0,7.32714033126831,0,0,0,50.2172050476074,13.83327293396,0,0,0,48.1998252868652,0,2,53.7982864379883,7.50613260269165
InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,1816.60241699219,25.4913864135742,1313.25146484375,0,11.0520420074463,1,1.55802476406097,7.05967855453491,2.36946034431458,6.79689693450928,2.38110160827637,2.73772287368774,5.41425704956055,1.31037068367004,0,2,4.96176481246948,0,1,,26,3.45436930656433,2.29371356964111,1.22197389602661,0,0,0,1,0,0,0.0586329735815525,-0.0274568870663643,0.944940805435181,4.90689039230347,0.0122873224318027,3.86175179481506,1,3.28246593475342,-0.00586253497749567,3.32610726356506,0,2,0,0,6.07522583007812,-0.0110518168658018,2.0800838470459,0,8.21102619171143,0,1.67619574069977,0,152,318,4,0,0.20412415266037,0,0,0.122617043554783,0,11.484375,0.484410911798477,0,0.297409504652023,0,1,0,4.10763883590698,0.0833333358168602,0.0439152084290981,690.030029296875,0,1.96875,0.100574560463428,0,1,9.18942642211914,1.10153687000275,0,4.98448848724365,80,0.129099443554878,1,1,0.5,4.39161586761475,0.182469353079796,2.75434899330139,1,0.0288675129413605,0,0,2.12017226219177,0,4.50879764556885,1,0,1.24250483512878,7.18623638153076,0.698824942111969,1.67081260681152,5,0,0.300667107105255,16.4944458007812,0,17.2458248138428,0,0,0,1044.25732421875,25.7167625427246,3,0,0,1241.07421875,0,3,1823.44653320312,27.9936656951904
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,425.739562988281,10.4474334716797,297.954071044922,0,7.98312759399414,0.75,0.251847326755524,4.680739402771,0.199702873826027,3.71708273887634,1,0.206968367099762,2.40109062194824,0,0,0,1.0496461391449,0,1,88.620002746582,9,0.607710719108582,0.394337564706802,0.16666667163372,0,0,0,1,0,0,0.267620921134949,-0.100243918597698,0,4.32192802429199,-0.0597582273185253,1.31037068367004,0,1.20710682868958,0.0223692487925291,0.365148365497589,0,0,3,0,0.617851138114929,-0.0409503616392612,0,0,0.603553414344788,0,0.569035589694977,0,98,143,0,0,0,0,0,0,0,10,0.235702261328697,0,0,0,0,0,5.76000022888184,0,0,394.040008544922,0,5.53086423873901,0,0,0,6.85622787475586,0.170555755496025,0,4.39714527130127,38,0,0,0,0.428571432828903,3.32417607307434,0.0215165745466948,2.02714014053345,0,0,0,0,1.18738877773285,1,1.65096366405487,0,0,0.670563280582428,2.40685200691223,0.376270294189453,0,2,1,0.106932736933231,18.036678314209,1,13.169939994812,1,0,0,506.337524414062,15.1105937957764,1,0.5,1,495.255218505859,0,3,499.298583984375,12.6070861816406
InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,463.092803955078,8.16273975372314,245.802047729492,0,7.39734125137329,1,0.350230097770691,4.8425350189209,0.326507300138474,3.78362226486206,0,0.262808501720428,3.09851837158203,0,0,1,2.03653573989868,0,1,32.6699981689453,11,1.41711032390594,0.569035589694977,0.319035589694977,0,0,0,0,0,0,0.0594926923513412,-0.0335793755948544,0,4.32192802429199,0.0297068208456039,1.34123075008392,0,1.08925569057465,-0.0211885459721088,0.5,0,0,0,0,1.33925569057465,-0.00429599639028311,0,0,1.37377345561981,0,0.402368932962418,0,90,121,5,0,0,0,0,0.102062076330185,0,8.10000038146973,0.117851130664349,0,0.0589255653321743,0,0,0,4,0,0.0320750139653683,234.029998779297,0,2.28571438789368,0.0143443830311298,0,0,5.6894268989563,0.174535602331161,0,2.9640781879425,44,0,1,1,0.5,1.94080567359924,0.0333333350718021,1.25233697891235,1,0,0,0,0.690872430801392,0,6.08364343643188,0,0,0.393913358449936,3.04182171821594,0.116314873099327,0,6,0,0.050590954720974,11.4944448471069,0,11.2458248138428,0,0,0,439.830200195312,13.218207359314,1,0,0,473.59814453125,0,0,565.819396972656,12.3289251327515
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0,0,0,0,4.5,1,0,2,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.175556600093842,-0.140445277094841,0,3.32192802429199,0.0526669770479202,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,12,16,0,0,0.5,0,0,0,0,5,0,0,0,0,1,0,1,0,0,4.03999996185303,4,,0,0,0,5.03557348251343,2.91572594642639,0,2.26778674125671,20,0.826530635356903,0,0,0.5,3.85714292526245,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35.8510131835938,0,11.8069496154785,0,0,0,300.538757324219,52.2765197753906,0,0,0,288.931091308594,0,0,287.442962646484,0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,590.442687988281,27.2384014129639,391.256774902344,0,7.56047773361206,1,1.12669742107391,4.73638200759888,0.96075040102005,4.09142303466797,1.65096366405487,1.11569237709045,3.10194778442383,0,0,0,2.08992266654968,0,0,38.689998626709,10,1.28006839752197,0.835406422615051,0.136082768440247,0,0,0.5,0,0,0,0.448450475931168,-0.232230767607689,0,4.32192802429199,-0.0793997123837471,0.447213590145111,0,1.4851268529892,0.0883279070258141,1.5,0,0,2,0,1.58329737186432,0.0226432234048843,0,0,1.59039437770844,0,0.70412415266037,0.117851130664349,89,121,0,0,0,0,0,0.151374712586403,0,8.10000038146973,0.16666667163372,0,0.267528623342514,0.039283711463213,0,0,3.40828394889832,0,0.050458237528801,351.040008544922,0,1.99111115932465,0.108646027743816,2,0,7.94543743133545,1.01856088638306,0,4.50303983688354,46,0,0,0,0.5,4.28472709655762,0.140859037637711,1.93882322311401,0,0,0,0,1.18412029743195,0,0.5,0,0,0.802286446094513,2.94168281555176,0.429510623216629,0,2,1,0.0621117502450943,122.962066650391,0,21.2263793945312,3,0,0,649.232971191406,34.8988609313965,1,0,0,689.927185058594,0.577350258827209,4,836.4453125,38.2523918151855
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,357.978179931641,13.7676706314087,324.009460449219,0,8.85337162017822,1,0.269924283027649,5.05774927139282,0.355671763420105,4.533371925354,0.25,0.237942516803741,2.18682599067688,0,0,0,1.76289176940918,0,3,66.8099975585938,10,1.05156683921814,0.38490018248558,0,0,0,0,2,0,0,0.331898510456085,-0.0683930963277817,0.16666667163372,4.45943164825439,-0.106270141899586,1.41421353816986,0,0.9112309217453,0.0788701996207237,1.78885436058044,0,0,2,,1.44181478023529,-0.101844497025013,0,0,1.50505578517914,0,1.0206207036972,0,92,172,0,0,0,0,0,0,0,11,0,0,0,0,0,0,5.625,0,0,290.049987792969,0,6.40000009536743,0,0,0,6.53338575363159,0.38867512345314,0,3.13038468360901,44,0,1,1,0.5,2.30835723876953,0,0.925825417041779,1,0,0,0,0.627686977386475,0,0.5,2,0,0.238752201199532,2.30940103530884,0.110862195491791,0,0,0,0,14.0433835983276,0,11.910008430481,0,0,0,380.457885742188,14.5465745925903,2,0.56462162733078,0,388.2646484375,0,4,439.376892089844,12.4358568191528
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,250.010055541992,7.32864665985107,182.89128112793,0,7.98312759399414,0.75,0.203378573060036,4.66390228271484,0.143810361623764,3.83817052841187,0,0.0786566063761711,2.17532134056091,0,0,0,1.07868528366089,0,2,69.9700012207031,8,0.581224262714386,0.485702246427536,0.16666667163372,0,0,0,1,0,0,0.254600375890732,-0.126329034566879,0,4.32192802429199,0.0493883118033409,1.04004192352295,0,0.781474411487579,-0.0204417463392019,0.200000002980232,0,0,3,,0.55258584022522,-0.0723515152931213,0,0,0.34552201628685,0,0.696923434734344,0,98,146,0,0,0,0,0,0,0,10,0,0,0,0,0,0,5.76000022888184,0,0,271.049987792969,0,7,0,0,0,5.77945756912231,0.205971077084541,0,2.92729997634888,38,0,1,1,0.428571432828903,1.96019756793976,0,1.01174747943878,1,0,0,0,0.499932050704956,0,2.38110160827637,0,0,0.210909992456436,1.65096366405487,0.112309105694294,0,2,1,0.0123475287109613,13.0433835983276,0,10.910008430481,0,0,0,313.257110595703,12.4906749725342,1,0.650697648525238,1,309.374664306641,0,1,320.277740478516,9.66073799133301
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,362.278961181641,13.1549510955811,290.172515869141,0,8.69023418426514,0.75,0.284740597009659,5.23991203308105,0.283994674682617,3.8120710849762,0,0.211227580904961,2.70689940452576,0,0,0,1.63259243965149,,1,93.3600006103516,11,1.04337978363037,0.402368932962418,0.0833333358168602,0,0,0,0,0,0,0.345785915851593,-0.0820218622684479,0,4.45943164825439,-0.132803082466125,0,0,0.921654641628265,0.080247737467289,0,0,0,4,,1.09341299533844,-0.0187280792742968,0,0,1.17466759681702,0,0.492799282073975,0,105,176,0,0,0,0,0,0,0,11,0,0,0,0,0,0,6.69421482086182,0,0,374.059997558594,,5.28925609588623,0,0,0,6.05009365081787,0.229099437594414,0,3.22218060493469,42,0,1,1,0.428571432828903,2.05428457260132,0,1.10583126544952,1,0,0,0,0.581884324550629,0,2.40685200691223,0,0,0.269578874111176,2.14913988113403,0.0865333676338196,0,1,3,0.0129099441692233,14.8178520202637,0,12.2421007156372,1,0,0,366.863006591797,13.5465745925903,0,1.16253924369812,0,375.336242675781,0,4,406.310699462891,14.3762331008911
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,946.937438964844,18.685188293457,752.163208007812,0.25,9.96625518798828,0.75,0.740190446376801,6.80886173248291,1.0788791179657,5.79494333267212,1,1.01423323154449,4.82470417022705,0,0,1,4.06289482116699,0,2,55.7299995422363,18,2.78025531768799,1.69196915626526,0.997730374336243,0,0,0,0,0,0,0.160902753472328,-0.0356525667011738,0,4.80735492706299,-0.000926096632611006,0,0,1.77866232395172,-0.050382349640131,0,0,1,3,0,2.972580909729,0.0259293131530285,0,0,3.55309414863586,0,0.75809121131897,0.117851130664349,163,295,4,0,0,0,0,0.234708055853844,0,10.5155553817749,0.136082768440247,0,0.359116762876511,0.0912870913743973,0,0,4.67999982833862,0,0.111313574016094,494.049987792969,0,2.34319519996643,0.114271104335785,0,0,7.66620922088623,0.330019861459732,0,4.59691333770752,70,0,0.894427180290222,1,0.428571432828903,3.39992547035217,0.0592965446412563,2.51217174530029,1,0,0,0,1.85703814029694,0,7.57547664642334,0,0,1.00133526325226,6.88320255279541,0.519241631031036,0,5,0,0.266222029924393,16.6289024353027,0,17.1316604614258,1,0,0,730.971984863281,22.3809471130371,0,0.142857149243355,0,847.509460449219,0,3,1136.900390625,20.4916648864746
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,2298.24780273438,42.8632583618164,1653.79333496094,0,12.861442565918,0.800000011920929,1.91560888290405,8.54171371459961,1.77332270145416,8.36366748809814,9.51926708221436,2.30344223976135,7.18527793884277,0,0,8,5.54163694381714,0,0,18.4599990844727,31,5.05364370346069,3.56174755096436,2.5759220123291,0,0,0.333333343267441,0,0,0,0.523164927959442,-0.147959813475609,0,5.16992521286011,-0.22543115913868,0,0,3.86641621589661,-0.067031167447567,0,0,0,0,0,4.97002696990967,0.0605561919510365,0,0,8.09933853149414,0,1.60947573184967,0,280,571,4,0,0,0,0,0.16666667163372,0,13.0050001144409,0.5,0,0.536491930484772,0,0,0,4.83555555343628,0,0.0520833320915699,270.059997558594,4,2.40000009536743,0.152568072080612,2,0,11.6614713668823,0.890355944633484,0,6.39368438720703,100,0,0,0,0.444444447755814,5.25902843475342,0.242063492536545,3.85741233825684,0,0,0,0,2.19124722480774,0,1.53261888027191,0,0,1.61290204524994,12.8930206298828,0.932097136974335,0,12,0,0.555804252624512,50.3999519348145,0,29.1353168487549,0,0,0,1362.29150390625,48.2706336975098,0,0,0,1614.326171875,0,0,2323.45483398438,65.4706115722656
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,1073.10681152344,20.4314842224121,902.403442382812,0,12.3449354171753,1,1.03775370121002,7.27667570114136,1.07863473892212,7.75414896011353,2.94168281555176,1.0631959438324,4.36939191818237,0.877382695674896,0,3,3.37021446228027,0,0,72.7200012207031,19,2.63435459136963,1.40165019035339,0.699635088443756,0,0,0,0,0,0,0.301530867815018,-0.0819387659430504,1.5,5,-0.0632759258151054,2.21336388587952,0,2.393634557724,0.0296386796981096,2.14474034309387,0,2,1,0,3.18009090423584,-0.0795995742082596,3,0,4.27657032012939,0,2.54037928581238,0,204,468,3,0,0.353553384542465,0,0,0.0680413842201233,0,14.0625,0.117851130664349,0,0.175366476178169,0,1,1,5.55765581130981,0,0.0240562614053488,985.039978027344,0,5.26446294784546,0.0354054644703865,0,0,9.8581485748291,1.58658337593079,0,5.23794031143188,78,0.25,0,0,0.5,4.92944240570068,0.0304290316998959,2.13538026809692,0,0,0,0,1.3311356306076,0,2.24957680702209,0,0,0.871973037719727,8.81719398498535,0.422810584306717,0.924789667129517,6,3,0.192486673593521,18.6833953857422,0,17.3286457061768,1,0,0,876.05859375,25.6572933197021,3,0.646330416202545,0,968.876831054688,0,4,1268.1484375,21.7122039794922
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,90.0037307739258,0,0,0,4.40577745437622,0.5,0.212132036685944,2.8938467502594,0.224999994039536,2.38962864875793,0,0,1.64384686946869,0,0,0,1.12993609905243,0,0,63.189998626709,2,0.288675129413605,0,0,0,0,0,1,0,0,0.155081227421761,-0.111370421946049,0,3.58496260643005,0.0383092723786831,0,0,0.40824830532074,-0.00447946460917592,0,0,0,2,0,0.433012694120407,0,0,0,0,0,0.288675129413605,0.144337564706802,29,26,0,0,0,0,0,0.144337564706802,0,4.16666650772095,0,0,0,0.0559016987681389,0,1,1.63265311717987,0,0.0750000029802322,114.029998779297,0,0.979591846466064,0,0,0,4.20306777954102,0.150000005960464,0.5,2.31420826911926,26,0,0,1,0.333333343267441,1.55571103096008,0,0.956023514270782,0,0,0,0,0.597213566303253,0,1,0,0,0.150000005960464,1,0,0,0,0,0,12.847728729248,0,8.33452606201172,0,0,0,306.804779052734,11.9192867279053,0,0,0,315.960357666016,0,2,352.726928710938,5.33957052230835
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%2C17H2,3470.5986328125,118.756385803223,2836.1240234375,0,13.7316865921021,1,2.17456483840942,9.01974487304688,3.44091868400574,8.53448677062988,17.2629127502441,4.74156284332275,7.78956651687622,0,0,7,6.83024263381958,0,2,60.1599998474121,38,5.66599321365356,3.65047097206116,2.53844237327576,0,0,0,2,0,0,0.336182296276093,-0.0354607626795769,0,5.24792766571045,-0.0117851290851831,0,0,4.3491005897522,-0.1156917065382,0,0,4,0,2,7.69994640350342,-0.175927549600601,0,0,12.7544097900391,0,1.54314255714417,0,250,592,5,0,0,0,0,0.16573129594326,0,13.9591836929321,0.656827688217163,0,0.453905135393143,0,0,0,5.080078125,0,0.0614449754357338,442.049987792969,0,2.08601188659668,0.17352993786335,0,0,12.7085199356079,1.01051509380341,0,7.06558513641357,106,0,0,0,0.5,5.91639375686646,0.262178868055344,4.4208607673645,0,0,0,0,3.58255457878113,0,3.81983685493469,2,0,2.28682661056519,14.0497217178345,1.42971575260162,0,8,0,0.776680588722229,107.425109863281,1,33.1357192993164,0,0,0,1727.15197753906,56.2714385986328,0,0.200000002980232,0,2103.46752929688,0,0,3153.36572265625,76.1769180297852
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,229.686569213867,2.95173740386963,38.188850402832,0,5.11288404464722,0.333333343267441,0.218217894434929,3.3938467502594,0.188982233405113,2.74318218231201,0,0.145478591322899,1.89384686946869,0,,1,1.30671286582947,,,0,5,0.901047587394714,0.20412415266037,0,0,0,0,0,0,,0.0398882701992989,-0.0127770155668259,0,3.80735492706299,-0.00663653016090393,0,0,0.40824830532074,-0.000509866105858237,0,0,0,0,,0.433012694120407,-2.07226748898393e-05,0,0,0.40824830532074,,0.288675129413605,0,45,42,5,,0,0,0,0.102062076330185,0,5.14285707473755,0,0,0.102062076330185,0,0,0,2.34375,0,0.0320750139653683,102.01000213623,,1.5,0.0363696478307247,,0,4.5206446647644,0.188982233405113,0,2.4776303768158,30,0,0,,0.25,1.73200392723083,0,0.985086858272552,,0,,,0.560145676136017,,6.08364343643188,0,,0.31843826174736,3.04182171821594,0.0727392956614494,0,6,,0,14.7127532958984,0,8.95173740386963,0,0,,338.915740966797,11.9034748077393,0,0,0,351.276214599609,0,0,386.591156005859,8.90347480773926
InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,6982.77587890625,88.6613540649414,6748.62548828125,0.100000001490116,33.6058731079102,1,3.61460542678833,22.4561901092529,4.63201332092285,21.3243808746338,8.14331722259521,5.31923675537109,16.5851783752441,0,0,7,13.5008201599121,2,4,131.75,77,11.3291578292847,7.20896577835083,5.97035789489746,0,0,0,3,0,0,0.631647050380707,-0.330660164356232,0.0714285746216774,6.55458879470825,0.0368677377700806,6.60746908187866,2,8.14224433898926,0.00496143940836191,2.71137595176697,0,4,4,0,11.6013278961182,-0.0436751432716846,0,0,15.7033853530884,0,4.70675182342529,0,1697,9514,17,0,0.577350258827209,0,0,0.435395419597626,0,38.2360649108887,1.19935870170593,0,0.452560126781464,0,0,0,17.4798278808594,0.288675129413605,0.143186122179031,5582.10009765625,0,10.5217390060425,0.163336232304573,0,4,27.3687438964844,1.90860903263092,0,17.335750579834,248,0.0646305605769157,0,0,0.5,13.4452695846558,0.312407404184341,9.70031642913818,1,0.0215435195714235,0,0,6.79766273498535,0,0,5,0,4.81918144226074,45.8561210632324,2.80294179916382,0,20,2,2.00477194786072,64.6222991943359,0,70.6750793457031,0,0,0,4017.39208984375,87.6479873657227,2,1.77920365333557,0,4692.3125,0,6,6596.71240234375,88.9937286376953
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,325.592193603516,10.8821125030518,270.526062011719,0,7.98312759399414,1,0.213109582662582,4.70190715789795,0.258598446846008,3.69249796867371,0,0.165027290582657,2.0790114402771,0,0,0,1.56355690956116,0,2,49.7400016784668,9,0.891010880470276,0.235702261328697,0,0,0,0,1,0,0,0.199586123228073,-0.055811945348978,0.16666667163372,4.32192802429199,-0.0336085706949234,2.2941734790802,0,0.702015101909637,0.0163557380437851,0.894427180290222,0,0,2,,1.05889523029327,-0.057588666677475,0,0,1.03240871429443,0,0.61237245798111,0,81,134,0,0,0,0,0,0,0,10,0,0,0,0,0,0,5.76000022888184,0,0,271.040008544922,0,5.53086423873901,0,0,1,5.90959453582764,0.244337573647499,0,2.88920378684998,38,0,1,1,0.5,1.91947746276855,0,0.860496282577515,1,0,0,0,0.532797813415527,0,1.65096366405487,2,0,0.200768440961838,1.31037068367004,0.0642774477601051,0,0,0,0,12.2689142227173,0,10.5779161453247,0,0,0,362.443756103516,11.8823909759521,1,0.200000002980232,1,361.171722412109,0,3,386.356079101562,10.8823909759521
InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,698.206665039062,19.3852005004883,632.132629394531,0,9.25914859771729,0.75,0.440346926450729,6.2708568572998,0.597615480422974,5.62176561355591,1.65096366405487,0.494655221700668,4.52305269241333,0,0,3,3.51516914367676,0,2,100.089996337891,14,2.05578207969666,1.59731233119965,0.848921060562134,0,0,0,0,0,0,0.346709966659546,-0.167393684387207,0,4.70043992996216,-0.0762257650494576,0,0,1.93999695777893,0.15890571475029,0,0,0,0,0,2.45438528060913,-0.0884038358926773,0,0,2.66758871078491,0,0.833333313465118,0.262188702821732,152,250,4,1,0,0,0,0.219416096806526,0,9.55102062225342,0.25,0,0.389442652463913,0.125307783484459,0,0,4.02216053009033,0,0.0778684094548225,168.059997558594,0,2.08333325386047,0.0824442580342293,0,0,7.15331792831421,0.213447719812393,0,4.34238147735596,66,0,0.200000002980232,0,0.428571432828903,2.9873628616333,0.0239986199885607,2.04299592971802,0,0,1,0,1.43887102603912,0,2.14426136016846,0,1,0.649422585964203,5.8319354057312,0.391107171773911,0,4,0,0.201531767845154,22.1711368560791,0,19.6092414855957,0,0,1,692.462463378906,26.2702007293701,0,0.5,0,791.564575195312,0.666666686534882,2,1050.73413085938,19.2670211791992
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%2C5-8H2,830.741027832031,17.1028366088867,705.812133789062,0,10.7946825027466,1,0.33905890583992,7.89897966384888,0.359042286872864,6.94010877609253,1.53261888027191,0.391287118196487,4.67423439025879,0,0,2,3.44684481620789,0,0,43.5200004577637,17,2.67354035377502,1.79911375045776,1.19570577144623,0,0,1.17598414421082,0,0,0,0.707682549953461,-0.306539952754974,0,5,-0.186141282320023,0,0,1.10172760486603,0.115607000887394,0,0.577350258827209,0,4,0,1.40824830532074,0.136561840772629,0,0.40824830532074,1.83155286312103,0,0.816496610641479,0,280,509,4,0,0,0,0.333333343267441,0.25,0,11.1111106872559,0,0.235702261328697,0.353553384542465,0,0,0,5.10416650772095,0,0.0758903026580811,784.039978027344,0,3.76923084259033,0.0782360136508942,4,0,8.92552185058594,0.371785014867783,0,5.48871374130249,84,0,0,0,0.5,4.00755071640015,0,2.14869022369385,0,0,0,0,1.22457730770111,0,7.43807697296143,0,0,0.797466158866882,10.8086843490601,0.427195847034454,0,8,0,0.23789669573307,19.0978755950928,0,20.6567363739014,2,0,0,714.406616210938,20.6567363739014,0,0,0,814.649597167969,0,4,889.694152832031,20.5414905548096
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,59.185001373291,0,0,0,4.28445720672607,0.5,0.144337564706802,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0.00146101729478687,-0.000482969044242054,1.14471423625946,3.32192802429199,-0.000239547895034775,1.88988161087036,1,0.40824830532074,-7.99172357801581e-06,2.38110160827637,0,0,0,0,0,0,0,0,0,0,0.40824830532074,0,19,18,0,0,0,0,0,0,0,5,0,0,0,0,0,0,2.25,0,0,124,0,4,0,0,1,3.49156379699707,0.20412415266037,0,1.55047678947449,16,0,0,0,0.333333343267441,1.05047678947449,0,0.348461717367172,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,5,0,4,0,0,0,186.856338500977,4,1,0,2,163.763259887695,0,1,144.089981079102,2
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,791.269775390625,15.0482978820801,599.973999023438,0,11.0960121154785,1,0.470425963401794,7.23638200759888,0.456942588090897,5.81969785690308,1,0.395342200994492,4.50788068771362,0,0,1,2.93131685256958,0,2,62.6300010681152,17,2.04615592956543,1.13496792316437,0.731604814529419,0,0,0,1,0,0,0.249339327216148,-0.0877894908189774,0,4.90689039230347,0.0136491721495986,1.38399720191956,0,1.513019323349,-0.0732332989573479,0.365148365497589,0,1,3,0,1.67341959476471,0.0251338444650173,0,0,1.74270904064178,0,0.6910440325737,0,231,434,4,0,0,0,0,0.102062076330185,0,13.0666666030884,0.117851130664349,0,0.0589255653321743,0,0,0,7.30246925354004,0,0.0248451996594667,574.049987792969,0,5.03999996185303,0.0124225998297334,0,0,8.58885860443115,0.296923458576202,0.125,4.71410799026489,66,0,0.755928933620453,1,0.5,3.23133563995361,0.0240562614053488,2.00845623016357,1,0,1,0,1.18130207061768,0,7.29830408096313,1,0,0.678420424461365,6.55071020126343,0.331809222698212,0,4,0,0.181962057948112,17.6289024353027,0,16.9102878570557,0,0,0,691.079223632812,20.0485763549805,1,0.142857149243355,0,741.606262207031,0,3,877.742980957031,19.3252010345459
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,2253.8486328125,34.6864929199219,1896.16906738281,0,14.1125192642212,1,1.25963521003723,9.68587207794189,1.42705082893372,8.68543243408203,5.97347211837769,1.5421336889267,7.43196821212769,0,0,4,6.147864818573,0,1,84.1800003051758,31,4.9868631362915,3.53530144691467,2.58990573883057,0,0,0,0,0,2,0.453235328197479,-0.194008052349091,0.16666667163372,5.32192802429199,-0.0437036380171776,2.20206022262573,0,3.28299021720886,-0.080877959728241,2.72542452812195,0,1,0,0,4.85782194137573,0.17779166996479,0,0,6.48925924301147,0,1.30274939537048,0.0962250456213951,336,806,6,0,0,0,0,0.343013048171997,0,14.9173555374146,0.386082768440247,0,0.538794755935669,0.025000000372529,0,0,6.40582704544067,0,0.0869403481483459,776.059997558594,0,3.12244892120361,0.112975768744946,1,0,11.4893493652344,0.631710231304169,1.04004192352295,6.82657623291016,106,0,0,0,0.5,5.00316572189331,0.107110127806664,3.49203848838806,0,0,3,0,2.26754975318909,0,4.0464882850647,0,0,1.52882945537567,12.4941129684448,0.920777857303619,0,8,0,0.521492779254913,28.7566547393799,0,29.5572662353516,0,2,0,1423.94311523438,37.3574066162109,2,0,0,1664.22192382812,0.200000002980232,3,2338.8251953125,37.6894989013672
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,894.075805664062,36.2866058349609,759.905883789062,0,10.4413108825684,0.75,0.898287653923035,6.72649192810059,1.40006458759308,5.48896408081055,0,1.67760372161865,4.25565433502197,0,0,0,3.30588698387146,0,1,51.3800010681152,19,2.48761653900146,1.12009978294373,0.492799282073975,0,0,0,0,0,0,0.475796908140182,-0.399710416793823,0,4.80735492706299,0.346750259399414,0,0,2.18041300773621,-0.089303694665432,0,0,0,7,0,3.36681795120239,-0.291282176971436,0,0,4.10933446884155,0,0.946923434734344,0,149,301,0,0,0.144337564706802,0,0,0.0883883461356163,0,12.0714282989502,0.27629292011261,0,0.139419376850128,0,0,1,5.77777767181396,0.0721687823534012,0.0484365150332451,659.070007324219,2,3.27272725105286,0.0414355918765068,1,0,9.65240097045898,0.378565520048141,0,6.06197643280029,64,0.0250125098973513,0.5,0,0.428571432828903,4.24890756607056,0.0862803980708122,2.8706750869751,1,0.0125062549486756,0,0,2.23238754272461,0,6.77558326721191,0,0,1.5621166229248,0,0.717804193496704,0,1,0,0.31220617890358,37.3448333740234,0,27.6194343566895,0,0,0,652.746704101562,32.3978004455566,0,0,0,702.064270019531,0.5,6,867.816711425781,31.7766342163086
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,1460.42578125,34.7267036437988,1075.4404296875,0,13.1209554672241,0.833333313465118,0.91360330581665,8.55855083465576,1.06673061847687,7.91611242294312,3.08133912086487,1.11805987358093,6.07945203781128,0,0,5,4.59700202941895,0,2,55.0499992370605,25,3.56158638000488,2.30855226516724,1.36995851993561,0,0,0,0,0,0,0.315886288881302,-0.0732816904783249,0,5.16992521286011,-0.0794994905591011,0,0,2.78576731681824,0.0107247615233064,0,0,0,0,0,3.45401000976562,-0.103382162749767,0,0,4.3356409072876,0,1.39516818523407,0,316,667,7,1,0,0,0,0.151374712586403,0,14.4099721908569,0.284517794847488,0,0.291233360767365,0,0,0,6.43787002563477,0,0.0518340393900871,370.059997558594,2,3.99583768844604,0.0881382301449776,1,0,10.4811973571777,0.591416001319885,0,5.69029808044434,90,0,0,0,0.454545468091965,4.27145290374756,0.0509984381496906,2.69974112510681,0,0,0,0,1.76791286468506,0,6.39426708221436,0,0,1.06872153282166,13.0106897354126,0.533206284046173,0,12,0,0.22688926756382,36.1089019775391,0,24.8407764434814,0,0,0,1047.96740722656,36.9063415527344,0,0.5,0,1191.30029296875,0.333333343267441,0,1572.40515136719,38.7280426025391
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,2561.267578125,48.7376441955566,2231.0625,0,17.5267333984375,1,1.62367284297943,11.4904022216797,2.15419459342957,10.1321659088135,6.06963872909546,2.43075942993164,7.76786422729492,0,0,3,5.99651432037354,0,0,114.540000915527,33,4.55765247344971,2.96308016777039,2.03636264801025,0,0,0,2,0,0,0.529648959636688,-0.303849250078201,0.333333343267441,5.58496236801147,0.0705132260918617,2.4551637172699,0,3.09129285812378,-0.0825105085968971,3.82938742637634,0,2,4,0,4.48162126541138,-0.00137907732278109,0,0,5.8220682144165,0,1.58041763305664,0,531,1525,3,0,0,0,0,0.136082768440247,0,20.3136005401611,0.232307806611061,0,0.348461717367172,0,0,2,10.222222328186,0,0.0535190440714359,1752.07995605469,1,6.68244552612305,0.141539007425308,0,0,15.3626708984375,0.891886651515961,1.59817707538605,9.23006629943848,116,0,0,2,0.5,7.09303569793701,0.104443646967411,4.89977693557739,0,0,0,0,3.43097805976868,1,4.02204656600952,0,0,2.27854037284851,11.4985065460205,1.42005097866058,0,5,2,0.865180850028992,40.8293952941895,0,32.2849731445312,2,0,0,1750.42810058594,46.3916473388672,2,0.200000002980232,2,1975.638671875,0,6,2582.20556640625,47.460319519043
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%29,2270.53857421875,42.5695838928223,1917.17565917969,0,15.4054126739502,0.833333313465118,1.56612730026245,9.95239734649658,2.05324554443359,9.27861309051514,6.06963872909546,2.3294997215271,6.80193853378296,0,0,3,5.34840679168701,0,1,99.0199966430664,29,4.09283113479614,2.72409915924072,1.88826680183411,0,0,0,2,0,0,0.476993411779404,-0.276039630174637,0.333333343267441,5.39231729507446,0.106676645576954,2.35995244979858,0,2.97171974182129,-0.156487852334976,3.82938742637634,0,2,2,0,4.24176168441772,0.0368215441703796,0,0,5.58577871322632,0,1.69999074935913,0,372,996,3,0,0,0,0,0.136082768440247,0,17.3553714752197,0.232307806611061,0,0.348461717367172,0,0,2,8.0222225189209,0,0.0535190440714359,1180.06994628906,1,5.28979587554932,0.141539007425308,0,0,13.4622783660889,0.885725677013397,1.19055080413818,8.07812786102295,104,0,0,1,0.454545468091965,6.46521902084351,0.104443646967411,4.48858690261841,0,0,0,0,3.10524916648865,1,2.64142823219299,0,0,2.03520154953003,10.0409135818481,1.23654365539551,0,5,1,0.73370498418808,37.469409942627,0,28.9526023864746,2,0,0,1548.83410644531,43.2802772521973,2,0.5,2,1760.39465332031,0,4,2330.14379882812,43.0176963806152
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%2C1-3H3,2075.08178710938,30.6572933197021,1874.71179199219,0,14.4244394302368,0.800000011920929,1.46302545070648,9.62684535980225,1.75660884380341,8.46176147460938,0.5,1.83521401882172,6.5725212097168,2,0,2,5.15690183639526,0,0,,29,3.91883778572083,2.37833142280579,1.67757701873779,0,0,0,0,0,0,0.329324573278427,-0.174326092004776,0.721124768257141,5.32192802429199,-0.104152172803879,6.18994092941284,0,3.11048603057861,0.230463474988937,1.44224953651428,0,2,2,0,4.81978893280029,-0.133404195308685,1.02598559856415,0,6.19167804718018,0,1.3896895647049,0,296,805,9,0,0.117851130664349,0,0,0.20412415266037,0,16.3718814849854,0.488641947507858,0,0.102062076330185,0,1,0,7.85204076766968,0.117851130664349,0.0569202154874802,1469.03002929688,0,4.4963264465332,0.0284601077437401,1,0,12.4130411148071,0.844265997409821,0,6.88461875915527,98,0.0510310381650925,0.16666667163372,0,0.444444447755814,5.26598930358887,0.164501041173935,3.40756368637085,1,0.0301865022629499,1,0,2.13865041732788,0,14.7575902938843,0,0,1.34826695919037,8.09352588653564,0.753823935985565,4.03263092041016,9,0,0.417979627847672,21.4944458007812,0,22.4951095581055,0,0,0,1300.51037597656,29.9931087493896,3,0,0,1481.28894042969,0,4,2004.01843261719,31.6017646789551
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,352.550903320312,4.66418409347534,137.953765869141,0,6.69023466110229,1,,4.3256983757019,,3.53414583206177,0.333333343267441,,2.7127788066864,0,,2,1.73736357688904,,,29.4599990844727,9,1.37377345561981,0.686886727809906,0.117851130664349,0,0,0,0,0,,0.246773108839989,-0.11570879817009,0,4.16992521286011,0.00146951584611088,1.15470051765442,0,0.901047587394714,-0.00875858776271343,0.63245552778244,0,0,0,,0.937443673610687,-0.0671387538313866,0,0,1.06903564929962,,0.492799282073975,0,77,90,4,,0,0,0,0.0833333358168602,,7.11111116409302,0,0,0.142258897423744,0,0,,3.23966932296753,0,0.0277777779847383,217.020004272461,,2,0.0237628296017647,,0,5.16486310958862,0.142576977610588,0,2.65734648704529,40,0,0,,0.5,1.69802534580231,0,1.0724231004715,,0,,,0.58222097158432,,3.30192732810974,0,,0.347453951835632,5.65685415267944,0.117238402366638,0,6,,0.0226804614067078,10.5489377975464,,9.99627590179443,0,0,,366.640869140625,12.3283681869507,1,0,0,391.148651123047,0.200000002980232,0,466.898284912109,10.3283681869507
InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,285.646087646484,5.66418409347534,135.735977172852,0,6.56891393661499,1,0.51015317440033,3.71874403953552,0.55579674243927,2.8205931186676,0,0.0912870913743973,1.99156379699707,0,0,0,1.23148417472839,0,1,20.3099994659424,8,0,0,0,0,0,0,1,0,0,0.195098370313644,-0.119906604290009,0.75,4,0.0476569049060345,2.88449907302856,0,1.13807117938995,-0.0183780789375305,1.44224953651428,0,0,2,0,1.30473780632019,-0.00692140683531761,0,0,0.333333343267441,0,0.5,0,43,67,0,0,0,0,0,0,0,8,0.16666667163372,0,0,0,0,0,3.9375,0,0,344.019989013672,0,2.8125,0,0,0,5.76967525482178,0.203090488910675,0,2.97440004348755,30,0,0,0,0.5,1.6913081407547,0.0456435456871986,1.20876860618591,1,0,0,0,0.668933987617493,0,0.5,0,0,0,1,0,0,0,0,0,9.13445663452148,0,7.83064794540405,0,0,0,315.930816650391,9.38411331176758,3,0,1,309.743591308594,0,5,333.918701171875,8.66418361663818
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,581.665893554688,0,0,0,7,0.5,6.56038331985474,3.25,2.47959184646606,4.5,0,0,2.25,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0.292480915784836,-0.109680347144604,0,4,-0.146240457892418,0,0,4.5,0.109680347144604,0,0,0,0,0,1.5,0,0,0,0,0,2.5,0,34,58,0,0,0.5,1,0,0,0,8,2.25,0,0,0,2,0,1.75,1.5,0,7.05999994277954,6,2.22222232818604,0,0,0,7.80336046218872,3.38643431663513,0,3.65168023109436,38,0.728931486606598,0,0,0.333333343267441,5.55798292160034,3.7193877696991,2.89285707473755,0,2.81159281730652,0,0,0,0,0,0,0,0,0,0,0,0,0,0,54.2765197753906,0,18.7104244232178,0,0,0,708.911071777344,69.986946105957,0,0,0,771.783020019531,0,2,998.993408203125,78.4147796630859
InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,148.8271484375,4.88103008270264,45.0775375366211,0,5.98312759399414,1,0.205973833799362,3.84253525733948,0.200123250484467,3.07651543617249,0,0.0596225038170815,2.56349611282349,0,0,0,1.82872819900513,0,2,58.9700012207031,7,0.664557635784149,0.25,0.0833333358168602,0,0,0,1,0,0,0.346346616744995,-0.255623072385788,0,4,0.192991003394127,0,0,1.06903564929962,-0.156677961349487,0,0,0,2,,1.40829122066498,0.0461367107927799,0,0,0.735702276229858,0,0.402368932962418,0.117851130664349,51,61,0,0,0,0,0,0.201184466481209,0,6.125,0.117851130664349,0,0.16666667163372,0.0456435456871986,0,0,2.51999998092651,0,0.0390463136136532,88.0500030517578,0,1.25,0.0166666675359011,1,0,4.03338575363159,0.107978478074074,0,2.11933207511902,36,0,1,1,0.5,1.31916093826294,0.0117851132526994,0.837936818599701,1,0,0,0,0.459378451108932,0,1,0,0,0.106544405221939,1,0.025000000372529,0,0,0,0.00340206897817552,11.0433835983276,0,10.2421007156372,0,0,0,216.992462158203,13.2655143737793,0,0.25,0,236.928314208984,0.70710676908493,2,289.521301269531,9.60148525238037
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%29,4915.38671875,129.548065185547,2932.30615234375,0,14.9641017913818,0.5,8.7282886505127,8.45213508605957,14.6585521697998,9.30733489990234,7.18623638153076,22.8885707855225,8.54344654083252,9.59415340423584,0,0,7.15808343887329,0,2,74.5999984741211,46,5.76642847061157,3.09830212593079,1.31312894821167,0,0,0,4,0,0,0.657990097999573,-0.121664300560951,0,5.24792766571045,0.114036560058594,0,0,9.0721492767334,-0.171507894992828,0,0,4,0,0,16.669075012207,-0.719654262065887,0,0,29.0289497375488,0,3.01980042457581,0.0833333358168602,188,540,0,0,0.291666656732559,2.38110160827637,0,0.588782012462616,0,15.3900003433228,2.50982856750488,0,2.0444324016571,0.0729166641831398,3,0,4.01388883590698,0.857122421264648,0.54183828830719,234.100006103516,6,1.36979782581329,1.89923989772797,0,0,13.168984413147,2.56434440612793,0,6.99517583847046,112,0.324377715587616,0,0,0.333333343267441,7.53335857391357,2.61752843856812,7.72673320770264,0,1.0214809179306,0,0,5.53736019134521,0,0,2,0,3.75348925590515,0,2.00239324569702,0,1,2,0.71689248085022,68.374397277832,0,33.0387916564941,2,0,0,2100.45629882812,73.9143829345703,0,1.62865054607391,2,2755.24291992188,0,0,4812.90283203125,145.584228515625
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,202.222763061523,0,0,0,5.27602100372314,0.5,0.594559133052826,3.30453038215637,0.411623746156693,2.88547134399414,0,0.178885444998741,2.29033637046814,0,0,1,1.33083724975586,0,0,56.6199989318848,5,0.471404522657394,0.117851130664349,0,0,0,0,0,0,2,0.166126951575279,-0.149864181876183,0,3.80735492706299,0.0878226011991501,0.816496610641479,0,1.13807117938995,-0.0210218951106071,0.5,0,0,0,0,1.04044008255005,0,0,0,0.471404522657394,1,0.471404522657394,0.117851130664349,36,40,2,0,0,0,0,0.235702261328697,0,5.14285707473755,0.16666667163372,0,0.117851130664349,0.0333333350718021,0,0,1.85185182094574,0,0.0780546963214874,127.029998779297,0,0.959999978542328,0.0447213612496853,0,0,4.89076852798462,0.263263523578644,0,2.41497874259949,32,0,0.5,0,0.333333343267441,1.73814702033997,0.0774596706032753,1.22668921947479,0,0,2,0,0.491068363189697,0,1,0,0,0.156109392642975,1,0.0447213612496853,0,0,0,0,13.847728729248,0,9.50071144104004,0,0,0,345.608642578125,13.9192867279053,1,0,0,367.143646240234,0,2,446.153167724609,10.1755409240723
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%29,1721.62670898438,19.5232849121094,1178.408203125,0,10.4138488769531,0.75,1.03717517852783,7.2708568572998,1.38907468318939,6.68555355072021,5.29611921310425,1.59772276878357,6.15541410446167,0,0,2,5.16485643386841,0,0,52.0099983215332,25,4.26659250259399,2.91870903968811,2.08540463447571,0,0.577350258827209,0,1,0.5,0,0.219338864088058,-0.172578155994415,0,4.90689039230347,0.108524136245251,1.04397451877594,0,2.9106605052948,-0.0647538751363754,1.67081260681152,0,1,0,0,4.71656513214111,0.024546917527914,0,0,6.74198770523071,0,1.00306725502014,0.0785674229264259,182,324,5,0,0,0,0,0.39694020152092,1,10.1730108261108,0.393802672624588,0,0.666987478733063,0.0279508493840694,0,1,3.78559994697571,0,0.114389039576054,519.039978027344,0,1.55555558204651,0.155846387147903,0,0,8.28117847442627,0.431473314762115,0.25,4.74225807189941,84,0,0.63245552778244,0,0.428571432828903,3.56240057945251,0.113039240241051,2.7032482624054,1,0,1,0,1.87449431419373,0,4.20685720443726,0,0,1.25759768486023,9.65257549285889,0.696886301040649,0,7,0,0.403339833021164,16.4399528503418,0,18.3294811248779,0,2,0,1036.88159179688,27.2432613372803,1,0,0,1253.43103027344,0,1,1846.97192382812,26.9942226409912
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,503.162384033203,10.8303689956665,450.078277587891,0,10.6484184265137,1,0.0456435456871986,6.77005577087402,0.0322748608887196,5.01094913482666,0,0.0228217728435993,2.88502788543701,0,0,0,1.86324608325958,0,1,63.3199996948242,11,1.19251394271851,0.754846334457397,0.471256941556931,0,0,0,1,0,0,0.221651524305344,-0.105205483734608,0,4.80735492706299,-0.000899653183296323,0,0,0.288675129413605,-0.00447875773534179,0,0,0,10,0,0.20412415266037,-0.000235530198551714,0,0,0.144337564706802,0,0.40824830532074,0,239,444,0,0,0,0,0,0,0,14,0,0,0,0,0,0,11.0769233703613,0,0,1114.03002929688,0,13.0909090042114,0,0,0,9.00387954711914,0.0645497217774391,0,5.68953275680542,52,0,0,0,0.5,3.76084089279175,0,2.34476637840271,0,0,0,0,1.48122346401215,0,15.159595489502,0,0,0.92238312959671,2.20812511444092,0.563835024833679,0,9,1,0.336191564798355,15.9089260101318,1,13.8303689956665,0,0,0,602.90673828125,14.6048383712769,0,0.5,1,586.766906738281,0,1,566.572570800781,11.8303689956665
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,884.0751953125,13.6604595184326,593.815002441406,0,9.25914859771729,0.75,0.603998422622681,6.30886173248291,0.697288453578949,5.40972709655762,2.94168281555176,0.635595858097076,4.77893209457397,0,0,3,3.5890052318573,0,0,38.689998626709,17,2.52724933624268,1.75920295715332,1.22914946079254,0,0,0.5,0,0,0,0.423907697200775,-0.284491837024689,0,4.70043992996216,0.0898971930146217,1.41036784648895,0,1.98881256580353,0.0134991547092795,1.09204828739166,0,1,1,0,2.75419497489929,-0.0709564462304115,0,0,3.0659646987915,0,0.735702276229858,0.117851130664349,151,241,3,0,0,0,0,0.234708055853844,0,9.55102062225342,0.201184466481209,0,0.301472395658493,0.0294627826660872,0,0,4.02216053009033,0,0.0580769516527653,420.029998779297,0,1.91999995708466,0.061677772551775,2,1,7.06467485427856,0.288611769676208,0,4.01208829879761,66,0,0,0,0.428571432828903,2.79323816299438,0.0387340895831585,1.96140730381012,0,0,0,0,1.23318195343018,0,3.41278743743896,1,0,0.724303960800171,9.72190475463867,0.392604529857635,0,6,1,0.21534937620163,15.3234071731567,0,15.6604595184326,1,0,0,673.000671386719,21.7670211791992,0,0,1,770.127380371094,0.365148365497589,0,1032.09631347656,19.3246440887451
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,44.8993453979492,1.33209192752838,17.0717945098877,0,4.12132024765015,1,0,2.41421365737915,0,1.35355341434479,0,0,0.70710676908493,0,0,0,0.353553384542465,0,1,17.0699996948242,2,0,0,0,0,0,0,0,0,0,0.138594746589661,-0.0584019608795643,0,3.32192802429199,-0.0156823098659515,1.65096366405487,0,0,0.0135728493332863,0,0,0,0,0,0,-0.00878595560789108,0,0,0,0,0,0,24,20,0,0,0,0,0,0,0,5,0,0,0,0,0,0,4,0,0,80.0100021362305,0,4,0,0,3,3.14029908180237,0,0,1.4797191619873,14,0,0,0,0.5,0.661866188049316,0,0.271017521619797,0,0,0,0,0.0785674229264259,0,2.38110160827637,2,0,0,0,0,0,0,0,0,5.77446889877319,0,4.33209180831909,0,0,0,131.091705322266,3.33209204673767,1,0,1,110.655799865723,0,1,79.1377639770508,2.33209204673767
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,45.460277557373,0,0,0,3.69867062568665,0.5,0.117851130664349,2.4318516254425,0,1.85162401199341,0,0,0.985598564147949,0,0,0,0.40824830532074,0,0,12.5299997329712,2,0,0,0,0,0,0,0,0,0,0.174689188599586,-0.0814744234085083,0,3.32192802429199,-0.00539234094321728,1.15470051765442,0,0.20412415266037,-0.000477831112220883,0.5,0.288675129413605,0,2,0,0,0,0,0.20412415266037,0,0,0.20412415266037,0,25,17,0,0,0,0,0.16666667163372,0,0,3.20000004768372,0,0.117851130664349,0,0,0,0,1,0,0,149.009994506836,0,0.639999985694885,0,1,0,3.3998122215271,0.117851130664349,0,2.04798078536987,22,0,0,0,0.333333343267441,1.36359012126923,0,0.6910440325737,0,0,0,0,0.235702261328697,0,0.5,0,0,0,2,0,0,2,0,0,5.77446889877319,0,5.66418409347534,1,0,0,135.374816894531,3.33209204673767,1,0,0,138.872116088867,0,2,82.7509536743164,2.33209204673767
InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,5992.27685546875,89.3111724853516,5504.16259765625,0,25.7587833404541,1,3.00104403495789,16.175687789917,3.75925707817078,17.5305919647217,12.8613319396973,4.55747365951538,12.6238021850586,0,0,5,10.6920518875122,3,7,229.710006713867,64,8.8174295425415,6.61624526977539,5.2650580406189,0,0,0,3,0,0,0.804307997226715,-0.307133346796036,0,6.12928295135498,0.00403519440442324,0,0,8.44734001159668,-0.14001253247261,0,0,4,0,0,12.9377546310425,0.0847859233617783,0,0,18.2748794555664,0,5.54823064804077,0,832,3654,9,0,0.866025388240814,0,0,0.252291202545166,0,28.0193901062012,1.5820347070694,0,0.527537286281586,0,0,1,10.2849998474121,0.380039840936661,0.0907095670700073,1514.15002441406,0,6.02770090103149,0.17900425195694,0,1,18.5214252471924,1.75937747955322,1,11.7927474975586,196,0.0969458445906639,0,1,0.5,9.60219478607178,0.364925593137741,6.50221824645996,0,0.0294289961457253,0,0,4.51679658889771,0,9.74168682098389,4,0,3.19973516464233,25.0843715667725,2.0173921585083,0,12,3,1.28699827194214,61.8479270935059,0,67.0414047241211,0,2,0,3114.677734375,81.6390533447266,0,6.31417560577393,0,3744.04931640625,0,0,5650.06298828125,87.10205078125
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%29,3000.72802734375,50.1462745666504,2537.17846679688,0,20.1480541229248,1,1.46677803993225,13.3481740951538,1.64263105392456,12.5559740066528,4.64250040054321,1.66931140422821,9.69756984710693,0,0,3,7.64509916305542,1,4,,42,5.90492820739746,3.71394181251526,2.47297692298889,0,0,0,4,0,0,0.640699744224548,-0.263950526714325,0,5.80735492706299,0.112697161734104,0,1,4.73117160797119,-0.253977030515671,0,0,0,0,0,6.77989387512207,-0.00457316404208541,0,0,8.36542320251465,0,2.51230525970459,0,742,2428,8,0,0.20412415266037,0,0,0.253436774015427,0,22.6800003051758,0.580769538879395,0,0.32819864153862,0,0,2,10.3469390869141,0.102062076330185,0.0766792371869087,1180.09997558594,0,6.49750089645386,0.0830052196979523,0,3,14.6925964355469,0.865191280841827,1.40566754341125,8.73405265808105,144,0.0361295826733112,0,1,0.5,6.49956655502319,0.113272249698639,4.34638118743896,0,0.0120431939139962,1,0,2.77875185012817,0,10.931378364563,5,0,1.82762670516968,16.0254917144775,0.970848202705383,0,9,1,0.53082811832428,39.4400520324707,0,41.0832366943359,0,0,0,1961.6533203125,53.6796188354492,0,1.48550200462341,1,2257.2490234375,0,2,3089.31811523438,55.6004219055176
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,894.884338378906,15.6604595184326,641.37451171875,0,9.68179798126221,1,0.492496848106384,6.31239175796509,0.624802708625793,4.80440902709961,1.65096366405487,0.60365754365921,3.99413347244263,0,0,3,3.13182878494263,0,0,18.4599990844727,17,2.22964811325073,1.31221628189087,0.770279943943024,0,0,0.333333343267441,0,0,0,0.351178646087646,-0.19277548789978,0.458566069602966,4.70043992996216,-0.0614895410835743,3.90690088272095,0,1.42534029483795,0.163960605859756,2.62798619270325,0,1,1,0,2.22720551490784,-0.122965298593044,0,0,2.5791871547699,0,0.537457466125488,0,151,256,3,0,0,0,0,0.0680413842201233,0,11.0769233703613,0.0833333358168602,0,0.144337564706802,0,0,0,5.671875,0,0.0240562614053488,573.02001953125,0,3,0.0366521999239922,2,1,8.04011154174805,0.235702261328697,0,4.13282871246338,58,0,0,0,0.5,2.68213486671448,0.0138888889923692,1.82799136638641,0,0,0,0,1.1742707490921,0,4.55655384063721,1,0,0.713634252548218,7.67819404602051,0.349420428276062,0,6,0,0.167217239737511,14.5489377975464,0,14.3283681869507,0,0,0,673.650634765625,17.3283672332764,2,0,1,735.050476074219,0,0,924.038940429688,19.1028366088867
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1015.08331298828,13.9962759017944,706.953125,0,9.09601211547852,0.75,0.491756230592728,6.37700986862183,0.650328814983368,5.32368564605713,2.38110160827637,0.685604989528656,4.43315410614014,0,,3,3.60758376121521,,,20.2299995422363,17,2.79330086708069,1.37313032150269,0.885919213294983,0,0,0,0,0,,0.0752628296613693,-0.0240395702421665,0,4.70043992996216,-0.0120746847242117,0,0,1.44017744064331,-0.00144939380697906,0,0,2,0,,2.34362530708313,-6.77500938763842e-05,0,0,3.05891346931458,,0.538451671600342,0,151,240,9,,0,0,0,0.185395404696465,0,9.55102062225342,0.164266422390938,0,0.190371423959732,0,0,,4.48148155212402,0,0.0598527938127518,420.010009765625,,2.26843094825745,0.0423489958047867,,0,7.14336585998535,0.220051839947701,0,4.21164083480835,64,0,0,,0.428571432828903,2.88317441940308,0.0426901616156101,1.9888436794281,,0,,,1.3354606628418,,12.4071960449219,0,,0.861140131950378,11.3998241424561,0.345625728368759,0,10,,0.18893301486969,13.7744693756104,0,14.3320922851562,0,0,,761.106994628906,18.6641845703125,0,0,0,861.534057617188,0,0,1113.91076660156,17.9962768554688
InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,6869.4404296875,493.314270019531,5245.12451171875,0,17.6353092193604,1,11.1241140365601,10.5899991989136,17.7992458343506,10.1545791625977,22.3797340393066,25.9881248474121,9.88047313690186,0,0,12,6.56309461593628,0,0,9.22999954223633,46,4.59918737411499,3.18065547943115,1.79964232444763,0,0,0,0,0,0,0.513111114501953,-0.0549830123782158,0,5.52356195449829,-0.298488467931747,0,0,6.86149024963379,-0.028505040332675,0,0,0,0,10,9.97192478179932,0.123528055846691,0,0,14.8875532150269,0,2.19666647911072,0,368,1096,0,0,0,0,0,0.0740740746259689,0,19.3263893127441,1.20315861701965,0,0.422748655080795,0,0,0,7.08692455291748,0,0.03125,70.1100006103516,0,3.2544379234314,0.319626659154892,1,0,26.0478591918945,2.55701327323914,0,13.2280530929565,122,0,0,0,0.5,11.8301153182983,2.12901735305786,14.5842199325562,0,0,0,0,7.79506397247314,0,0,0,0,4.34945487976074,0,2.70060682296753,0,12,0,1.34049153327942,456.355377197266,0,81.1909408569336,0,0,0,3610.58837890625,151.381881713867,0,0,0,4289.15673828125,0,0,6266.685546875,537.89453125
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,332.0087890625,10.4906749725342,234.012908935547,0,7.98312759399414,1,0.203561648726463,4.71874380111694,0.164600849151611,3.55457329750061,0,0.118591137230396,2.39565467834473,0,0,0,1.47517478466034,0,1,76.75,10,0.642228543758392,0.380039840936661,0,0,0.333333343267441,0,1,0.5,0,0.157817542552948,-0.112798593938351,0,4.32192802429199,0.0917155742645264,1.65096366405487,0,1.08925569057465,-0.083014041185379,0.200000002980232,0,0,3,,1.17258894443512,0.0257974360138178,0,0,0.735702276229858,0,0.5,0,85,134,0,0,0,0,0,0,1,10,0.16666667163372,0,0,0,0,0,5.76000022888184,0,0,310.049987792969,0,4.48000001907349,0,0,0,5.87120962142944,0.120710678398609,0,3.10312223434448,38,0,1,1,0.5,1.88195192813873,0.0158113874495029,1.06651949882507,1,0,0,0,0.493277877569199,0,2.38110160827637,0,0,0.25351893901825,1.04004192352295,0.103751324117184,0,2,1,0,12.6289024353027,0,10.744101524353,0,0,0,352.085113525391,12.5189418792725,1,0.25,0,351.712280273438,0,2,373.659515380859,12.4082860946655
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0,0,0,0,3.5773503780365,1,0,1.73205077648163,0,1.73205077648163,0,0,0,0,0,0,0,0,2,45.8199996948242,0,0,0,0,0,0,0,0,0,0,0.087612047791481,-0.00135040213353932,0,3,-0.0424556247889996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.577350258827209,0,9,9,0,1,0,0,0,0,0,4,0,0,0,0,0,0,1.33333337306976,0,0,24.0300006866455,0,,0,0,0,2.26371026039124,0.0745356008410454,0,0.8123619556427,12,0,0,0,0.5,0.439683973789215,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.90892601013184,0,4.27311706542969,0,0,0,39.6477241516113,4.43865299224854,1,0.5,0,31.6298027038574,0,0,25.3519535064697,0
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,388.949584960938,10.4862394332886,171.336288452148,0,7.56047773361206,1,0.292250484228134,4.73638200759888,0.281288683414459,4.06383609771729,0.5,0.250691950321198,3.13352584838867,0,0,0,2.33458280563354,0,2,82.3300018310547,12,1.39430165290833,0.830066502094269,0.144337564706802,0,0,0,2,0,0,0.327274858951569,-0.223497062921524,0,4.32192802429199,0.220686107873917,0,0,1.40924251079559,-0.232845887541771,0,0,0,2,,1.94750583171844,0.0812979564070702,0,0,2.06838130950928,0,0.6910440325737,0,84,116,0,0,0,0,0,0.0680413842201233,0,8.10000038146973,0.117851130664349,0,0.184195280075073,0,0,0,3.40828394889832,0,0.025000000372529,135.059997558594,0,1.99111115932465,0.032566886395216,0,0,5.01956462860107,0.182246178388596,0.333333343267441,2.65090656280518,46,0,1.41421353816986,2,0.5,1.76539707183838,0.0129099441692233,1.09128057956696,1,0,0,0,0.601315200328827,0,1,0,0,0.336528807878494,2.14913988113403,0.104134857654572,0,1,1,0.0136930635198951,13.4033708572388,0,12.2423791885376,0,0,0,350.185882568359,16.5706844329834,0,0.655185341835022,1,385.669128417969,0,1,484.277954101562,15.40456199646
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,248.194778442383,3.83036923408508,75.7559509277344,0,5.81999111175537,0.666666686534882,0.182246178388596,3.9318516254425,0.207735031843185,2.91228413581848,0,0.182246178388596,2.30209517478943,0,0,0,1.59538793563843,0,1,32.6699981689453,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,0,0.0583950057625771,-0.0322024784982204,0,4,0.0296408515423536,0,0,0.492799282073975,-0.0211913622915745,0,0,0,5,,0.594861328601837,-0.00503975944593549,0,0,0.492799282073975,0,0.20412415266037,0,60,64,0,0,0,0,0,0.102062076330185,0,6.125,0,0,0.0721687823534012,0,0,0,3.11111116409302,0,0.079056940972805,268.029998779297,,1.79999995231628,0.0353553406894207,0,0,4.83820915222168,0.100000001490116,0,3.01502966880798,34,0,1,1,0.400000005960464,2.09597301483154,0,1.44792556762695,1,0,0,0,0.958864688873291,0,6.08364343643188,0,0,0.632076680660248,0,0.111535504460335,0,3,0,0.0288675129413605,9.49444484710693,0,9.24582481384277,0,0,0,311.324554443359,10.218207359314,0,0,0,327.308410644531,0,2,366.583984375,8.16273975372314
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%29,1065.79455566406,25.2930908203125,1032.16345214844,0,15.8804693222046,1,0.543943524360657,9.75983905792236,0.640296638011932,9.66361618041992,0.598408460617065,0.551119387149811,5.41651582717896,0.531329274177551,3,0,4.00667381286621,0,0,107.589996337891,21,2.9625608921051,1.67722547054291,1.36354494094849,0.0909090936183929,1.27060055732727,0,3,0.365148365497589,0,0.617892742156982,-0.349193751811981,0,5.39231729507446,0.0281930826604366,0,0,2.19603204727173,0.115501619875431,0,0,0,7,0,2.64943552017212,-0.260361552238464,0,0,3.03774213790894,0,2.66583180427551,0.117851130664349,444,1197,0,0,0.353553384542465,0,0,0.16666667163372,2,19.0476188659668,0,0,0.165963649749756,0.0559016987681389,1,2,9.20918369293213,0,0.0645284727215767,1180.09997558594,0,9.58579921722412,0.0581285208463669,0,0,11.4252815246582,0.504339337348938,1.19055080413818,6.50804281234741,98,0.0190900880843401,1.21644043922424,1,0.5,4.6284875869751,0,2.70034766197205,1,0,0,0,1.7373263835907,0,6.35985279083252,0,0,1.01635885238647,5.5662636756897,0.560745537281036,1.138267993927,4,1,0.362473607063293,28.4405288696289,0,24.9331035614014,0,0,0,964.361877441406,38.0726661682129,0,0,2,1051.25830078125,0,4,1306.33959960938,25.7217102050781
InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,4898.6611328125,44.7670211791992,3811.51879882812,0,17.3280620574951,1,6.81848001480103,11.2271289825439,10.7337303161621,11.6210718154907,5.68821859359741,14.9092149734497,10.7686910629272,6.01918745040894,0,0,8.68899250030518,0,1,57.5299987792969,53,7.21958541870117,5.57715749740601,4.24999094009399,0,0,0,2,0,0,0.252665162086487,-0.0690822303295135,0.598408460617065,5.58496236801147,-0.0144480392336845,6.54774618148804,1,8.50955963134766,-0.082124724984169,4.32477903366089,0,5,8,0,13.2270736694336,0.0417371690273285,3.62324571609497,0,18.9637851715088,0,3.19566488265991,0.0721687823534012,408,1160,0,0,0.396689891815186,1.10520946979523,0,0.453541606664658,0,17.4156379699707,1.86344802379608,0,1.1479287147522,0.0721687823534012,3,0,5.49728393554688,0.694335222244263,0.401619553565979,2929.03002929688,0,2.26420140266418,0.942852556705475,0,1,15.3462810516357,2.53617095947266,0,9.81630516052246,144,0.298970133066177,0,0,0.5,9.88401985168457,1.37572276592255,9.14449596405029,0,0.432612061500549,0,0,7.37056446075439,0,9.88078212738037,1,0,5.9267578125,19.1567497253418,4.55968570709229,9.02748012542725,8,2,3.38091492652893,26.3234062194824,0,27.9962768554688,4,0,0,2203.70703125,46.9925537109375,3,0.407162636518478,1,2778.27416992188,0,3,4504.02587890625,55.988826751709
InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,212.915939331055,13.9435024261475,159.336212158203,0,8.19867038726807,0.666666686534882,0.258587926626205,4.49251174926758,0.254689574241638,4.44730615615845,0,0.171411111950874,2.05574822425842,0,3,0,1.44337570667267,0,1,32.6699981689453,9,0.866025388240814,0,0,0,0,0,0,0,0,0.343220502138138,-0.170959129929543,0,4.32192802429199,-0.0284761376678944,1.15470051765442,0,1.12268280982971,0.0863198786973953,0,0,0,2,,1.78458404541016,-0.113425940275192,0.25,0,2.07325911521912,0,1.76478433609009,0,72,126,0,0,0.353553384542465,0,0,0,0,10,0,0,0,0,1,0,4,0,0,166.059997558594,,5.53086423873901,0,0,0,5.35078239440918,0.278520345687866,0,2.64263653755188,42,0.0190900880843401,1,1,0.400000005960464,1.67761838436127,0,0.842296600341797,1,0,0,0,0.405357450246811,0,0.5,0,0,0.159505814313889,0,0,1.15470051765442,0,0,0,16.0005779266357,0,11.9911794662476,0,0,0,236.260955810547,19.4696941375732,1,0,0,240.695129394531,0,4,275.309051513672,12.530517578125
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,382.606018066406,13.7676706314087,350.302978515625,0,8.85337162017822,1,0.319594204425812,5.05774927139282,0.436083346605301,4.533371925354,0.25,0.312823891639709,2.18682599067688,0,0,0,1.76289176940918,0,1,73.129997253418,10,1.05156683921814,0.38490018248558,0,0,0,0,0,0,0,0.231049239635468,-0.0617987066507339,0.16666667163372,4.45943164825439,-0.0687946006655693,1.41421353816986,0,0.9112309217453,0.0711429193615913,1.78885436058044,0,0,2,,1.44181478023529,-0.0753641799092293,0,0,1.50505578517914,0,1.0206207036972,0,92,172,0,0,0,0,0,0,0,11,0,0,0,0,0,0,5.625,0,0,466.049987792969,0,6.40000009536743,0,0,0,6.76601696014404,0.465148359537125,0,3.50262451171875,44,0,1,1,0.5,2.65129017829895,0,1.0654159784317,1,0,0,0,0.751200199127197,0,0.5,0,0,0.31221878528595,2.30940103530884,0.156109392642975,0,2,2,0,14.0433835983276,0,11.910008430481,2,0,0,407.586578369141,14.5465745925903,2,0.56462162733078,0,416.618988037109,0,4,466.690612792969,12.4358568191528
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,1806.13317871094,65.2825164794922,1119.21826171875,0,10.8783149719238,0.5,1.95765221118927,6.54011106491089,2.62753510475159,5.58067274093628,9.12546539306641,3.17249298095703,5.30288314819336,0,0,6,4.02093982696533,0,0,47.5800018310547,25,2.23224329948425,1.30823826789856,0.438459068536758,0.16666667163372,0,0,0,0,0,0.407686918973923,0.00999404769390821,0,4.80735492706299,-0.0579407624900341,0,0,3.33378648757935,-0.23129303753376,0,0,2,0,0,5.4429349899292,0.00324340490624309,0,0,7.34114503860474,0,1.04196584224701,0,132,272,0,0,0,0,0,0.0370370373129845,0,12.0714282989502,0.536491930484772,0,0.200526431202888,0,0,0,4.67999982833862,0,0.015625,14.0600004196167,4,2.02040815353394,0.0864933356642723,0,0,9.4300012588501,0.691946685314178,0,4.71500062942505,68,0,0,0,0.333333343267441,3.74139356613159,0.302450954914093,3.1923041343689,0,0,0,2,1.89992594718933,0,0.25,0,0,0.889413416385651,5.24148273468018,0.434356480836868,0,4,0,0.11242251843214,45.5709915161133,0,22.1393203735352,0,0,0,1059.82678222656,35.9462699890137,0,0,0,1238.884765625,0,0,1739.90417480469,64.5110931396484
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,1212.3017578125,17.8269233703613,883.114440917969,1,10.1293916702271,0.75,1.11554861068726,6.69837713241577,1.42955577373505,6.024827003479,1.31037068367004,1.57147467136383,5.09948778152466,0,0,1,4.26877164840698,0,1,23.5499992370605,20,2.95054340362549,1.43420565128326,0.939397633075714,0,0,0,1,0,0,0.238110765814781,-0.0837511271238327,0.333333343267441,4.80735492706299,-0.0786596909165382,2.60638952255249,0,2.41709804534912,0.0759623721241951,2.44948983192444,0,0,1,0,4.08954620361328,-0.0334166027605534,0,0,5.36087369918823,0,0.941632390022278,0.0785674229264259,161,284,5,0,0,0,0,0.383125245571136,0,10.5155553817749,0.334355771541595,0,0.494860619306564,0.040824830532074,0,0,4.24489784240723,0,0.150803759694099,659.030029296875,0,2.02040815353394,0.161230936646461,0,0,8.47388362884521,0.48712956905365,0,4.80658578872681,72,0,0,0,0.428571432828903,3.66790556907654,0.141617596149445,2.66039371490479,2,0,0,0,1.7396684885025,0,6.40992593765259,0,0,1.02240478992462,6.64172744750977,0.450016915798187,0,8,0,0.23628006875515,15.4944448471069,0,16.3568210601807,1,0,0,858.290710449219,23.3812255859375,2,0,1,996.012573242188,0,1,1381.72375488281,22.0485763549805
InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,631.818481445312,17.3213233947754,554.420349121094,0,10.8115549087524,1,0.225358620285988,6.75674867630005,0.238058820366859,4.78362226486206,0,0.22695592045784,3.52060294151306,0,0,0,2.30933880805969,0,1,65.2600021362305,15,1.34757030010223,0.892228543758392,0.319035589694977,0,0,0,1,0,0,0.207670852541924,-0.169192403554916,0.100000001490116,4.80735492706299,0.149410620331764,3.15561699867249,0,1.06903564929962,-0.123417653143406,0.400000005960464,0,0,6,0,1.40829122066498,0.0534450300037861,0,0,1.32914566993713,0,0.402368932962418,0,189,364,0,0,0,0,0,0,0,14,0.117851130664349,0,0,0,0,0,9.55102062225342,0,0,842.049987792969,0,7.03999996185303,0,0,0,8.93974304199219,0.115432038903236,0.333333343267441,5.10006380081177,54,0,1.41421353816986,2,0.5,3.09361910820007,0.0141421351581812,1.81778657436371,1,0,0,0,0.904014766216278,0,4.72176742553711,0,0,0.505094707012177,2.0800838470459,0.270228981971741,0,4,1,0.107621699571609,16.6289024353027,0,14.9102869033813,0,0,0,588.924133300781,16.6851272583008,2,0.25,0,594.647888183594,0,4,638.262268066406,18.0727481842041
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,444.114227294922,15.3211364746094,394.878326416016,0,9.56047821044922,0.75,0.353414595127106,5.59575414657593,0.417387902736664,4.65294504165649,0.25,0.322527289390564,2.81471371650696,0,0,0,1.83192729949951,0,1,93.3600006103516,12,1.21026992797852,0.514425337314606,0.136082768440247,0,0,0,0,0,0,0.335940986871719,-0.0735858529806137,0,4.58496236801147,-0.132113918662071,0.825481832027435,0,1.13087046146393,0.0700886100530624,0.894427180290222,0,0,3,,1.47633266448975,-0.015278541482985,0,0,1.65812766551971,0,0.901047587394714,0,118,221,0,0,0,0,0,0,0,12,0,0,0,0,0,0,6.50887584686279,0,0,493.059997558594,0,6.25,0,0,0,6.92033720016479,0.41167363524437,0,3.64975047111511,48,0,1,1,0.428571432828903,2.63866662979126,0,1.22269034385681,1,0,0,0,0.74720823764801,0,1.19055080413818,0,0,0.347269415855408,3.18138217926025,0.158626452088356,0,2,3,0.0341111533343792,15.8178520202637,0,13.2421007156372,2,0,0,437.944854736328,15.8786668777466,1,1.16253924369812,0,453.145538330078,0,4,510.425018310547,15.5424184799194
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,1075.89733886719,23.4019985198975,895.183959960938,0,11.7067422866821,1,0.555858373641968,7.55855083465576,0.679596126079559,7.25475883483887,3.95055055618286,0.654629647731781,5.33819723129272,0,0,2,4.48048782348633,0,2,,21,3.06155180931091,2.23499155044556,1.18882620334625,0.25,2.38110160827637,0,2,0.28571429848671,0,0.464304894208908,-0.300445646047592,0,5,0.0971638187766075,0,0,2.56341147422791,0.115901544690132,0,0,0,0,0,3.68636012077332,-0.267196416854858,0,0,4.55300283432007,0,1.41068363189697,0.117851130664349,212,443,2,1,0,0,0,0.20412415266037,2,12.4567470550537,0.25,0,0.446958005428314,0.0340206921100616,0,3,5.10416650772095,0,0.0528985671699047,385.089996337891,0,3.02972650527954,0.0679118558764458,0,0,7.9040093421936,0.355182588100433,1.5,4.27371263504028,82,0,0.536342144012451,0,0.5,3.02979969978333,0.0257944501936436,1.90440988540649,0,0,0,0,1.25967276096344,0,1,0,1,0.709517598152161,3.99735641479492,0.373302936553955,0,3,0,0.167927950620651,20.4833354949951,0,20.2667827606201,1,0,0,792.083618164062,30.0068664550781,0,0.5,0,919.382995605469,0.666666686534882,2,1258.06823730469,26.1480922698975
InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,2463.5390625,44.1858177185059,2039.6943359375,0,16.0161437988281,1,1.31305491924286,10.3799180984497,1.70420050621033,10.0367803573608,15.1241436004639,2.05662989616394,8.61163425445557,0,0,7,7.13195848464966,0,1,127.449996948242,40,5.547278881073,4.11344289779663,2.80223941802979,0,0,0,1,0,0,0.730861186981201,-0.126953318715096,0,5.45943164825439,-0.251307457685471,0,0,4.74640226364136,-0.146527543663979,0,0,2,0,0,7.5570855140686,0.230812728404999,0,0,11.1309700012207,0,1.96120929718018,0,368,986,5,0,0,0,0,0.168957859277725,0,16.84375,0.62265956401825,0,0.533011436462402,0,0,0,6.48148155212402,0,0.0618999414145947,834.070007324219,0,3.16534781455994,0.11434417963028,1,0,11.0940160751343,0.687337934970856,0,6.34999465942383,120,0,0,0,0.5,4.93372344970703,0.115376368165016,3.44985365867615,0,0,0,0,2.38159418106079,0,2.60102272033691,1,0,1.62139940261841,15.9185342788696,0.926616668701172,0,12,5,0.529114484786987,27.4212837219238,0,26.6567363739014,2,0,0,1322.07177734375,41.3134727478027,0,2.4663667678833,0,1593.6826171875,1.41714465618134,0,2329.41552734375,48.6331558227539
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,882.791687011719,19.5431289672852,707.06787109375,0.16666667163372,12.4138488769531,1,0.635553658008575,8.05855083465576,0.745633065700531,7.57446479797363,1.55034387111664,0.56187242269516,5.75431346893311,0,0,2,4.50595331192017,0,2,107.150001525879,20,2.8917977809906,1.75651609897614,1.01843369007111,0,0,0,1,0,0,0.504103004932404,-0.25878518819809,0,5.08746290206909,-0.0906855836510658,0.822267234325409,0,2.72668361663818,0.218802571296692,1.15470051765442,0,0,1,0,3.53570580482483,-0.0543811060488224,0,0,3.72042369842529,0,1.39516818523407,0.214076176285744,280,580,2,1,0,0,0,0.411866188049316,0,13.4320983886719,0.284517794847488,0,0.523541152477264,0.0748455226421356,0,0,5.76000022888184,0,0.112196035683155,512.080017089844,0,3.48444437980652,0.0852115377783775,0,1,8.97732067108154,0.456020027399063,0.333333343267441,4.88540649414062,86,0,1.33748066425323,2,0.5,3.5379114151001,0.0229262411594391,2.12078309059143,1,0,0,0,1.37161183357239,0,2.10257887840271,0,1,0.666770100593567,5.89347696304321,0.272777885198593,0,4,1,0.140730574727058,21.5378284454346,0,21.4603080749512,1,0,0,770.659240722656,30.784797668457,1,0.550321221351624,1,879.804382324219,0.793700516223907,3,1178.69421386719,25.3413372039795
InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,3717.02465820312,36,3124.2216796875,0,13.9743270874023,1,1.97703003883362,10.3264999389648,3.1658251285553,9.64627647399902,14.6705207824707,4.2437629699707,9.15354824066162,0,0,3,8.43563365936279,0,0,0,41,7.48173332214355,5.74008941650391,4.6350245475769,0,0,0,0,0,0,0,0,0,5.39231729507446,0,2.06503129005432,0,4.01954030990601,0,2.37477493286133,0,9,2,0,7.39984464645386,0,0,0,11.6416597366333,0,1.36056053638458,0.0962250456213951,364,804,9,0,0,0,0,0.406472027301788,0,13.4399995803833,0.477210491895676,0,0.912756025791168,0.0625,0,0,5,0,0.181236639618874,1261,0,1.92627823352814,0.351989060640335,0,0,12.1103658676147,0.76678729057312,0,7.68317461013794,126,0,0,0,0.5,6.19606637954712,0.20729698240757,5.10177755355835,0,0,0,0,4.08301877975464,0,14.7317943572998,0,0,3.06801581382751,31.6515140533447,2.0545871257782,0,11,0,1.42765092849731,21,0,25,0,6,0,1844.74450683594,38,1,0,0,2306.74072265625,0,1,3559.85278320312,41
InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,3246.91259765625,47.6015815734863,2944.19750976562,0,18.1374645233154,1,1.73515093326569,11.9179229736328,2.40792798995972,11.0239744186401,11.2252759933472,3.06492352485657,9.1226167678833,0,0,5,7.65443181991577,0,2,68.5299987792969,42,6.51950645446777,4.59121513366699,3.35522675514221,0,0,0,2,0,0,0.592713356018066,-0.310384511947632,0.142857149243355,5.64385604858398,0.0682910978794098,3.0236599445343,0,4.39021587371826,-0.00126855191774666,4.29891729354858,0,3,1,0,7.28361701965332,-0.08749920129776,0,0,11.1981191635132,1,1.97197377681732,0.0641500279307365,476,1424,7,0,0,0,0,0.38864454627037,0,19.7530860900879,0.459564566612244,0,0.748911738395691,0.0279508493840694,0,0,8.34714031219482,0,0.145799413323402,1249.06005859375,1,4.13527965545654,0.242127001285553,1,0,14.5016241073608,0.843362152576447,0,7.99850225448608,132,0,0,0,0.5,6.10144996643066,0.154391571879387,4.41613006591797,0,0,0,0,3.07299280166626,0,7.02961397171021,0,0,2.19519186019897,21.5080966949463,1.25353848934174,0,12,1,0.734914183616638,36.1706161499023,0,31.1107521057129,0,2,0,1775.18432617188,46.7227973937988,2,0.650697648525238,2,2132.3857421875,0.428571432828903,1,3125.224609375,49.3911361694336
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%29,715.7509765625,23.6017208099365,539.75537109375,0.5,12.3449354171753,1,0.720089793205261,7.31034898757935,0.863394200801849,7.57924890518188,0.5,0.69110518693924,4.55672597885132,0,0,2,3.49988985061646,0,3,,19,2.24338936805725,1.40198934078217,0.878304839134216,0,0,0,0,0,0,0.671230137348175,-0.513644874095917,0,5,0.182988494634628,0.908560276031494,0,2.69407677650452,0.146228134632111,1.15470051765442,0,0,2,0,3.66799902915955,-0.271391779184341,0,0,3.89992117881775,1,2.4018611907959,0.0962250456213951,205,470,1,1,0.353553384542465,0,0,0.219821989536285,0,14.0625,0.287863373756409,0,0.322104275226593,0.0288675129413605,0,0,5.55765581130981,0,0.0621898733079433,436.100006103516,0,4.42361116409302,0.0674257501959801,1,0,8.53178119659424,0.483709126710892,0,4.55964946746826,78,0.0223718676716089,0.816496610641479,0,0.5,3.20646286010742,0.0653902590274811,1.92536985874176,0,0,1,0,1.20938873291016,0,1.31037068367004,0,0,0.58836030960083,2.94168281555176,0.298830062150955,0,0,2,0.16577160358429,27.3771915435791,0,28.1771411895752,0,0,0,560.570556640625,32.7134857177734,1,2.17637634277344,0,639.597473144531,1.61098504066467,6,857.09912109375,24.7582416534424
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,116.939193725586,0,0,0,4.24264049530029,0,0,3,0,2.12132024765015,0,0,1.5,0,,0,1.06066012382507,,,0,3,0.75,0,0,0,0,0,0,0,,0,0,0,3.58496260643005,0,0,0,0,0,0,0,0,0,,0,0,0,0,0,,0,0,36,27,6,,0,0,0,0.125,0,4.16666650772095,0,0,0,0,0,,2.22222232818604,0,0.0370370373129845,114,,1.33333337306976,0,,0,3.46410155296326,0,0,2,24,0,0,,0,1.15470051765442,0,0.666666686534882,,0,,,0.38490018248558,,9.12546539306641,0,,0.222222223877907,0,0,0,6,,0,6,0,6,0,0,,233.878387451172,6,0,0,0,233.878387451172,0,0,233.878387451172,3
InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,3016.94311523438,52.4821090698242,2547.84643554688,0,15.7840929031372,0.800000011920929,2.53184008598328,9.7132511138916,3.68189668655396,9.83087253570557,4.39421653747559,4.62019157409668,7.39726877212524,0,0,3,5.84961462020874,1,3,83.0599975585938,35,4.41296148300171,2.95849251747131,1.62857556343079,0,0,0,1,0,0,0.440907984972,-0.219234779477119,0.25,5.39231729507446,0.141889914870262,3.00788450241089,0,5.00266027450562,-0.0976778417825699,2.7623987197876,0,3,3,0,7.12658929824829,0.00365432538092136,0,0,9.75466823577881,0,2.48182725906372,0,311,888,3,0,0.16666667163372,0,0,0.136082768440247,0,17.3553714752197,0.854316294193268,0,0.311449229717255,0,0,0,6.62993574142456,0.16666667163372,0.0767608880996704,1180.06994628906,1,3.85484838485718,0.2112747579813,0,0,13.1282472610474,1.49243760108948,0,7.93219137191772,110,0.0323152802884579,0,0,0.444444447755814,7.21116828918457,0.248749971389771,4.99806213378906,1,0.0269294008612633,0,0,3.93716096878052,0,4.46858263015747,0,0,2.69904756546021,11.9949750900269,1.74055171012878,0,6,1,0.906793415546417,38.2983703613281,0,33.8443412780762,2,0,0,1739.97216796875,48.0654106140137,2,1.44224953651428,1,2047.27709960938,0,4,2948.66162109375,52.3503837585449
InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,1336.53442382812,18.3294811248779,973.847045898438,0,12.9578189849854,0.833333313465118,0.905928671360016,8.64786720275879,0.858890056610107,7.73997592926025,1.48674774169922,0.758893072605133,5.86238193511963,0,0,4,4.43689298629761,0,0,27.9599990844727,23,3.34738922119141,2.17926859855652,1.33718800544739,0,0,0,0,0,0,0.1941127628088,-0.0597725920379162,0.481411129236221,5.16992521286011,-0.0466450899839401,4.52331876754761,0,2.25076985359192,-0.011934326030314,2.57754731178284,0,1,0,0,2.73353981971741,-0.0282156933099031,0,0,3.01615953445435,0,1.1969233751297,0,326,707,8,0,0,0,0,0.16666667163372,0,14.4099721908569,0.16666667163372,0,0.249296993017197,0,0,0,6.96320009231567,0,0.0555555559694767,990.030029296875,0,4.56599283218384,0.0650455802679062,0,0,10.9604425430298,0.613880276679993,1,5.90798187255859,88,0,0.365148365497589,2,0.454545468091965,4.44982862472534,0.0745356008410454,2.64870357513428,1,0,0,0,1.62308263778687,0,7.7704873085022,0,0,0.970275282859802,11.0019655227661,0.481195777654648,0,11,0,0.215426847338676,19.079963684082,0,20.1909141540527,0,0,0,1048.99096679688,26.3294811248779,3,0,0,1162.8515625,0,1,1484.81274414062,24.6618518829346
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%29,702.356567382812,13.1624612808228,530.594482421875,0,9.68179798126221,0.800000011920929,0.300014048814774,6.21954536437988,0.388213247060776,5.30497550964355,0.965489387512207,0.347315818071365,3.46798777580261,0,0,2,2.83077645301819,0,0,41.8199996948242,14,2.06282901763916,1.10268676280975,0.840018510818481,0,0,0,1,0,0,0.311650216579437,-0.161954447627068,0.111111111938953,4.70043992996216,0.0100350882858038,2.45063710212708,0,1.07524120807648,-0.00810202583670616,1.61887037754059,0,0,1,0,1.62162148952484,-0.049726065248251,0,0,1.81219387054443,0,0.816496610641479,0,171,280,4,0,0,0,0,0.0833333358168602,0,11.0769233703613,0,0,0.117851130664349,0,0,0,5.671875,0,0.0277777779847383,520.030029296875,0,4.15224933624268,0.0237628296017647,1,0,7.81918334960938,0.242576986551285,0,4.19209384918213,58,0,0,1,0.444444447755814,2.58593082427979,0,1.43862783908844,0,0,0,0,0.970399975776672,0,4.25141477584839,0,0,0.568886876106262,6.74402570724487,0.235598087310791,0,6,1,0.141670480370522,14.9089260101318,0,14.3286466598511,0,0,0,611.956970214844,18.3803901672363,2,0,1,656.833068847656,0.142857149243355,3,801.6083984375,15.3286466598511
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InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,414.143920898438,9.60148525238037,175.712432861328,0.5,7.72361469268799,0.666666686534882,0.681834280490875,4.6258978843689,0.65086829662323,4.32162237167358,0.5,0.472391486167908,3.38456106185913,0,0,2,2.34356737136841,0,2,63.6399993896484,12,1.16404354572296,0.566452920436859,0.111111111938953,0,0,0,0,0,0,0.238238349556923,-0.126929774880409,0.333333343267441,4.32192802429199,-0.0161879099905491,0.666666686534882,0,2.12537145614624,0.0387089774012566,2.14913988113403,0,0,0,0,2.80400538444519,-0.00497913500294089,0,0,2.82290863990784,1,0.897568464279175,0.0962250456213951,75,112,1,1,0,0,0,0.248005643486977,0,8.10000038146973,0.350732952356339,0,0.318447262048721,0.0288675129413605,0,0,2.93877553939819,0,0.0706449747085571,199.050003051758,0,1.55017304420471,0.0652283281087875,0,0,5.73548746109009,0.306806236505508,0,2.7536633014679,48,0,0.816496610641479,0,0.400000005960464,1.97973811626434,0.0884900167584419,1.38297247886658,0,0,1,0,0.65975022315979,0,0,0,0,0.252809941768646,1.41421353816986,0.0864295363426208,0,0,0,0.0105409258976579,12.6289024353027,0,12.1040439605713,0,0,0,393.573913574219,16.9895553588867,2,0.5,0,440.985931396484,0,4,589.127807617188,14.62965965271
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InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,3168.52270507812,47.5290069580078,2699.17749023438,0,14.6019296646118,0.75,1.49564480781555,9.43042850494385,2.1728196144104,9.09147071838379,20.4354267120361,2.8526816368103,8.100341796875,0,0,8,7.3269305229187,0,2,138.220001220703,41,6.19129323959351,3.77655386924744,2.81698250770569,1.00943446159363,0,0,2,0,0,0.365104496479034,-0.0350829362869263,0,5.32192802429199,0.0194169376045465,0,0,4.61717653274536,-0.184582933783531,0,0,4,0,0,8.6706075668335,-0.182518303394318,0,0,14.3914127349854,0,1.77215361595154,0,250,670,4,0,0,0,0,0.148148149251938,0,14.9173555374146,0.64494389295578,0,0.510129749774933,0,0,0,5.32525968551636,0,0.0572916679084301,776.059997558594,0,2.20320010185242,0.13378694653511,0,0,10.4352989196777,0.685395419597626,0,5.88431596755981,112,0,0,0,0.428571432828903,4.64628219604492,0.165614366531372,3.44784903526306,0,0,0,0,2.49830198287964,0,1.72610878944397,2,0,1.74880015850067,12.835376739502,0.963543474674225,0,8,0,0.568590462207794,22.9888896942139,4,23.3289241790771,0,0,0,1508.57116699219,36.6578483581543,0,0.200000002980232,0,1856.923828125,0,0,2829.77001953125,45.6509590148926
InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,549.447387695312,9.16273975372314,335.505828857422,0,7.23420429229736,0.5,0.182246178388596,4.93185186386108,0.207735031843185,3.61939096450806,0,0.182246178388596,2.80209517478943,0,0,0,1.94894134998322,0,1,32.6699981689453,12,1.35517168045044,0.942031562328339,0.654647946357727,0,0,0,0,0,0,0.0583857260644436,-0.0322740711271763,0,4.32192802429199,0.0289620198309422,0,0,0.492799282073975,-0.0211227033287287,0,0,0,7,,0.594861328601837,-0.00434265425428748,0,0,0.492799282073975,0,0.20412415266037,0,92,121,0,0,0,0,0,0,0,8.10000038146973,0,0,0,0,0,0,4.76033067703247,0,0,486.029998779297,0,3.11111116409302,0,0,0,6.25242280960083,0.100000001490116,0,4.01502990722656,42,0,1,1,0.333333343267441,2.80307960510254,0,1.94792556762695,1,0,0,0,1.31241810321808,0,10.324803352356,0,0,0.882076680660248,0,0.591235756874084,0,5,0,0.39509528875351,11.4944448471069,0,11.2458248138428,0,0,0,463.296020507812,12.218207359314,0,0,0,481.966888427734,0,2,527.062805175781,13.3289251327515
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,777.693481445312,36.3255653381348,346.188537597656,0,7.72361469268799,0.666666686534882,0.854016959667206,4.60906076431274,1.26715743541718,4.39026069641113,3.53277564048767,1.17672204971313,3.34344482421875,0,,4,2.35571956634521,,,20.2299995422363,13,1.30466866493225,0.69780433177948,0.111111111938953,0,0,0,0,0,,0.224122390151024,-0.0252691581845284,0,4.32192802429199,-0.0815110579133034,0,0,2.00613451004028,-0.0452231466770172,0,0,0,0,,2.69851565361023,0.00426270300522447,0,0,3.27736973762512,,0.952529728412628,0,76,110,2,,0,0,0,0.0555555559694767,0,8.10000038146973,0.272165536880493,0,0.222222223877907,0,0,0,2.93877553939819,0,0.020833333954215,79.0400009155273,,1.75,0.0801852867007256,,0,7.00359439849854,0.572210788726807,0,3.57914757728577,48,0,0,,0.400000005960464,2.9688777923584,0.0731925070285797,1.77611458301544,,0,,,1.35156226158142,,0.5,0,,0.493614852428436,5.11154460906982,0.306730449199677,0,6,,0.0211288556456566,33.9127311706543,0,16.1873035430908,0,0,,646.325500488281,26.3746089935303,0,0,0,719.2841796875,0,0,932.21142578125,31.2385787963867
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%29,1804.4970703125,21.9965553283691,1383.19506835938,0,11.8280630111694,0.800000011920929,1.02373147010803,8.23718357086182,1.57566940784454,7.67665481567383,5.9316611289978,1.79495334625244,6.07788133621216,0,0,5,5.5815896987915,0,0,32.5900001525879,25,4.52099752426147,3.18392443656921,2.46687150001526,0,0,0,1,0,0,0.147502601146698,-0.0847619697451591,0,5.08746290206909,0.0165650006383657,1.26940941810608,0,2.3773558139801,-0.00140737358015031,1.4816472530365,0,4,1,0,4.29504156112671,-0.00379437138326466,0,0,5.76007175445557,0,1.21787130832672,0.0785674229264259,261,513,7,0,0,0,0,0.37359693646431,0,12.055401802063,0.191638320684433,0,0.628175258636475,0.0441941730678082,0,0,4.93827152252197,0,0.153896108269691,752.02001953125,0,2.419753074646,0.218667790293694,0,0,9.64298629760742,0.522997319698334,0,5.69331121444702,92,0,0,1,0.444444447755814,4.33439064025879,0.0797588974237442,3.06816649436951,0,0,0,0,2.38791012763977,0,9.72837352752686,0,0,1.6376713514328,17.9952964782715,0.970469951629639,0,9,1,0.622137665748596,18.1344566345215,0,19.6644630432129,0,0,0,1155.05725097656,28.3841133117676,1,0,1,1376.18273925781,0,1,1981.28759765625,25.6644630432129
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1122.134765625,12.9971113204956,653.528442382812,0,8.55204200744629,0.666666686534882,0.681285560131073,5.7876935005188,0.897791862487793,5.14408445358276,3.96540641784668,1.00145995616913,4.40559387207031,0,0,2,3.62037038803101,0,0,52.0400009155273,18,2.80134654045105,1.53337299823761,1.00923633575439,0.200000002980232,0,0,0,0,0,0.0539553090929985,-0.016940001398325,0,4.58496236801147,-0.00522417947649956,0,0,1.94548285007477,0.00389257352799177,0,0,2,0,0,3.09814167022705,-0.0217534750699997,0,0,4.32624292373657,0,0.743570029735565,0,108,176,6,0,0,0,0,0.136082768440247,0,8.59171581268311,0.248005643486977,0,0.310875236988068,0,0,0,3.3950617313385,0,0.0481125228106976,397.019989013672,0,1.5625,0.0796118155121803,0,0,6.61880207061768,0.311004221439362,0,3.81538414955139,62,0,0,0,0.400000005960464,2.78960061073303,0.0689458549022675,1.98952960968018,0,0,0,0,1.35858237743378,0,6.12046384811401,0,0,0.871011316776276,11.106315612793,0.386894524097443,0,8,0,0.200391709804535,12.7199764251709,2,13.3323707580566,0,2,0,763.947143554688,18.6647415161133,0,0,0,884.426574707031,0,0,1210.79284667969,18.9971122741699
InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,1215.4697265625,30.5556964874268,1168.18774414062,0.125,12.4138488769531,1,0.755916893482208,8.05855083465576,1.11664545536041,7.64593553543091,2.52506470680237,0.981002986431122,5.50974941253662,0,0,4,4.50890254974365,0,2,115.360000610352,20,2.92683410644531,2.2708842754364,1.42817711830139,0,0,0,0,0,0,0.438662737607956,-0.223808884620667,0.5,5.08746290206909,-0.0849646776914597,0.917132139205933,0,2.53411293029785,0.246934324502945,1.54438960552216,0,0,0,0,3.46912670135498,-0.225437447428703,0,0,3.8432080745697,0,1.44570577144623,0.235702261328697,270,564,3,1,0,0,0,0.287457466125488,0,13.4320983886719,0.25,0,0.464041620492935,0.113077633082867,0,1,5.76000022888184,0,0.111281804740429,512.080017089844,0,3.48444437980652,0.113859154284,0,0,10.0231809616089,0.573985159397125,0.5,5.58108901977539,86,0,1.24957597255707,0,0.5,4.29722547531128,0.0239986199885607,2.59458684921265,1,0,1,0,1.97146368026733,0,1.31037068367004,0,1,1.03400409221649,5.69378614425659,0.621705710887909,0,4,0,0.378707021474838,26.89111328125,0,24.4677867889404,0,0,1,1015.96612548828,35.2422065734863,2,0.5,0,1167.32690429688,0.666666686534882,2,1578.62353515625,28.0728435516357
InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,7795.8310546875,99.3236923217773,7518.0634765625,0.100000001490116,36.9761161804199,1,3.99150061607361,24.0613613128662,4.81934833526611,23.9040203094482,9.47722816467285,5.37068271636963,17.9319324493408,0,0,8,14.3518753051758,3,6,194.729995727539,85,11.8503341674805,7.91806697845459,6.58596801757812,0,0,0,2,0,0,0.774549424648285,-0.411314129829407,0.0714285746216774,6.67242527008057,0.077329695224762,6.44281196594238,2,10.0041255950928,-0.019221093505621,2.87610626220703,0,4,4,0,13.6474103927612,-0.0520870015025139,0,0,17.6677513122559,0,6.21711492538452,0,1827,11608,16,0,0.866025388240814,0,0,0.416666656732559,0,42.1487617492676,1.63237142562866,0,0.483413755893707,0,0,0,18.2975158691406,0.433012694120407,0.143186122179031,6099.14013671875,0,11.5200004577637,0.182125136256218,0,4,29.2396697998047,2.26886677742004,0,18.4021816253662,272,0.0969458445906639,0,0,0.5,14.3043632507324,0.37337201833725,10.0005569458008,2,0.0323152802884579,0,0,6.83288860321045,0,0,4,0,4.77353096008301,47.9925193786621,2.81403040885925,0,21,3,1.98990857601166,77.0734558105469,0,84.0140609741211,1,0,0,4438.853515625,102.307243347168,2,3.39011836051941,0,5192.74267578125,0,6,7390.044921875,102.32585144043
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,441.315216064453,5.16618537902832,213.384414672852,0,6.69023466110229,0.666666686534882,0.493336379528046,4.30453062057495,0.395739376544952,3.6421070098877,0,0.328890919685364,2.59263896942139,0,,1,1.80083346366882,,,3.24000000953674,9,1.25044357776642,0.451184451580048,0.235702261328697,0,0,0,0,0,,0.0936712920665741,-0.062448363751173,0.5,4.16992521286011,0.0101056341081858,2.68246150016785,0,1.04044008255005,0.00502008385956287,1,0,0,0,,1.05473780632019,0.000470615632366389,0,0,1.04044008255005,,0.5,0,69,88,5,,0,0,0,0.102062076330185,,7.11111116409302,0.16666667163372,0,0.0589255653321743,0,0,,3.23966932296753,0,0.0320750139653683,328.010009765625,,2,0.0143443830311298,,0,5.83396482467651,0.298142403364182,0,3.02871751785278,40,0,0,,0.400000005960464,2.22997641563416,0.0745356008410454,1.27259135246277,,0,,,0.72613650560379,,6.08364343643188,0,,0.414273083209991,3.04182171821594,0.128069564700127,0,6,,0.0573775321245193,9.35998821258545,0,9.49855613708496,0,0,,452.774993896484,11.3323707580566,2,0,0,480.069946289062,0,0,570.351928710938,9.33237075805664
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%29,1044.98400878906,27.6612510681152,950.627868652344,0,11.5436058044434,1,0.638012588024139,7.70270872116089,0.831232190132141,6.80506134033203,2.52506470680237,0.710414528846741,5.40193462371826,0,0,4,4.29859685897827,0,2,132.679992675781,19,2.8039402961731,2.17042803764343,1.28603947162628,0,0,0,0,0,0,0.50411731004715,-0.326386094093323,0,5,0.0941291823983192,0,0,2.32489705085754,0.015651723369956,0,0,0,0,0,3.07844924926758,-0.0442486554384232,0,0,3.4332103729248,0,1.03745746612549,0.235702261328697,251,473,3,1,0,0,0,0.287457466125488,0,12.4567470550537,0.25,0,0.474854648113251,0.113077633082867,0,0,5.55765581130981,0,0.107108667492867,244.080001831055,0,3.02972650527954,0.114507332444191,0,1,8.54774475097656,0.335922211408615,0.5,4.95305967330933,80,0,0.338061690330505,1,0.5,3.49143624305725,0.0239986199885607,2.43306875228882,0,0,1,0,1.69454097747803,0,1.68811810016632,0,1,0.873986423015594,6.43187379837036,0.527350664138794,0,4,1,0.27908980846405,26.3055934906006,0,23.2737045288086,0,0,1,883.160827636719,33.297119140625,0,0.512992799282074,0,1021.52349853516,0.75394743680954,2,1378.6884765625,26.7674541473389
InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,6242.1796875,97.7815780639648,5897.943359375,0,25.7587833404541,1,2.99742436408997,16.175687789917,3.97837042808533,17.562255859375,13.0609722137451,5.30965948104858,12.5186796188354,0,0,6,10.4897203445435,3,7,229.710006713867,64,9.35740375518799,7.13823366165161,5.03883171081543,0,0,0,2,0,0,0.792197465896606,-0.307349354028702,0,6.12928295135498,0.0299331266433001,0,0,8.33922290802002,0.0908698216080666,0,0,4,0,0,12.3828163146973,-0.0956115871667862,0,0,18.9936370849609,0,5.5665111541748,0,832,3614,8,0,0.866025388240814,0,0,0.25,0,28.0193901062012,1.54825413227081,0,0.534966230392456,0,0,1,10.2849998474121,0.380039840936661,0.0902777761220932,1514.15002441406,0,6.02770090103149,0.179156795144081,0,2,18.5214252471924,1.75760328769684,1,11.7927474975586,196,0.0969458445906639,0,1,0.5,9.59864616394043,0.36704757809639,6.48953294754028,0,0.0294289961457253,0,0,4.6714391708374,0,9.63172817230225,4,0,3.52950191497803,25.0386791229248,2.13690209388733,0,12,3,1.22671616077423,61.8479270935059,0,67.0414047241211,0,2,0,3178.17797851562,81.6390533447266,0,6.50976037979126,0,3837.17309570312,0,0,5824.39501953125,86.2154388427734
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%2C2-3H3,4607.99462890625,49.3246421813965,3850.37182617188,0,17.8196258544922,1,4.65889692306519,11.8996143341064,8.05725002288818,11.5803823471069,6.9050555229187,11.0749111175537,10.2274761199951,4.10267496109009,0,0,9.15804767608643,0,2,43.3699989318848,51,7.57977485656738,5.46999931335449,4.35731554031372,0,0,0,3,0,0,0.396180242300034,-0.198549151420593,0.646330416202545,5.64385604858398,0.0211812630295753,6.04276371002197,1,6.49194860458374,-0.00518210418522358,4.04875373840332,0,5,8,0,11.8096294403076,-0.00952187739312649,2.62074136734009,0,16.9324474334717,0,2.56876659393311,0.0721687823534012,489,1358,0,0,0.190450415015221,1,0,0.438638031482697,0,18.3673477172852,1.04595506191254,0,1.03485023975372,0.0721687823534012,2,0,6.55785131454468,0.344375193119049,0.368305385112762,2536.03002929688,0,2.74934911727905,0.773914039134979,1,1,15.3457002639771,1.70344305038452,0,9.80707931518555,144,0.138146460056305,0,0,0.5,8.86342430114746,0.741975128650665,7.97078561782837,0,0.189127415418625,0,0,6.85861444473267,0,12.3649597167969,2,0,5.46986627578735,22.7578048706055,3.94029355049133,6.78693008422852,8,0,3.02327656745911,27.3234062194824,0,29.3283672332764,4,0,0,2135.21484375,47.0991134643555,2,0.0833333358168602,1,2669.4462890625,0.447213590145111,2,4226.59521484375,53.6567344665527
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,3642.68139648438,35,2989.47094726562,0,13.1040830612183,0.800000011920929,1.51496601104736,9.91581630706787,2.47072172164917,9.12849235534668,13.0823335647583,3.4527952671051,8.62400817871094,0,0,0,8.1390266418457,0,0,0,40,7.58610868453979,5.71068239212036,4.73219299316406,0,0,0,0,0,0,0,0,0,5.32192802429199,0,0,0,3.45332527160645,0,0,0,8,0,0,6.6857852935791,0,0,0,11.0974588394165,0,1.16105437278748,0,318,680,12,0,0,0,0,0.307846754789352,0,12.534722328186,0.372661560773849,0,0.675262272357941,0,0,0,4.75,0,0.111542902886868,916,0,1.82082641124725,0.208587795495987,0,0,10.9282035827637,0.602670907974243,0,6.97008466720581,120,0,0,0,0.444444447755814,5.45373868942261,0.141056790947914,4.37090396881104,0,0,0,0,3.48949384689331,0,17.6548461914062,0,0,2.74007701873779,31.8787746429443,1.73870468139648,0,12,0,1.209477186203,20,0,24,0,8,0,1749.96716308594,36,0,0,0,2190.57788085938,0,0,3363.40087890625,40
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,1277.05493164062,47.0218544006348,1006.46496582031,0,12.1293916702271,1,0.932685673236847,7.54091262817383,1.08678328990936,6.65500354766846,3.71151256561279,1.02071511745453,4.95308971405029,0,0,2,3.54509949684143,0,2,63.5999984741211,21,2.34703993797302,1.4365941286087,0.955023646354675,0,0,0,3,0,0,0.516617894172668,-0.217846319079399,0,5,-0.00652892468497157,1.22089838981628,0,2.33566164970398,0.00490866182371974,0.962657153606415,0,1,0,1,3.09955525398254,-0.118864014744759,0,0,3.64803600311279,0,1.20719146728516,0,236,479,4,0,0,0,0,0.0833333358168602,0,14.0625,0.232307806611061,0,0.107038088142872,0,0,0,6.66666650772095,0,0.0277777779847383,385.049987792969,0,4.42361116409302,0.0252291187644005,1,1,10.0226707458496,0.538583755493164,0,5.12492561340332,74,0,0,0,0.5,3.74247550964355,0.0748741030693054,2.40836000442505,0,0,0,0,1.47898554801941,0,3.83851957321167,3,0,0.741328060626984,10.4897899627686,0.363948464393616,0,5,1,0.215779185295105,62.3559684753418,0,23.3131351470947,0,0,0,940.775756835938,35.0723724365234,1,0.814325273036957,1,1042.34143066406,0.381571412086487,0,1326.396484375,42.4919700622559
InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,1160.01904296875,31.497220993042,1108.84631347656,0,12.4138488769531,1,0.678539156913757,8.05855083465576,0.961624503135681,7.64593553543091,3.38654565811157,0.836791634559631,5.50974941253662,0,0,4,4.50890254974365,0,2,132.679992675781,20,2.92683410644531,2.2708842754364,1.42817711830139,0,0,0,1,0,0,0.487411707639694,-0.289541035890579,0,5.08746290206909,0.0506628677248955,0.458566069602966,0,2.53411293029785,0.0501368045806885,1.34123075008392,0,0,0,0,3.46912670135498,-0.079084500670433,0,0,3.8432080745697,0,1.44570577144623,0.235702261328697,270,564,3,1,0,0,0,0.287457466125488,0,13.4320983886719,0.25,0,0.464041620492935,0.113077633082867,0,0,5.76000022888184,0,0.107108667492867,353.079986572266,0,3.48444437980652,0.111772589385509,0,0,9.4703950881958,0.435922205448151,0.5,5.38387537002563,86,0,0.338061690330505,1,0.5,3.9058837890625,0.0239986199885607,2.50821900367737,0,0,1,0,1.85244131088257,0,1.31037068367004,0,1,0.960562527179718,5.87101554870605,0.578781843185425,0,4,1,0.337810784578323,27.3055934906006,0,24.2737045288086,0,0,1,964.811218261719,35.7953948974609,1,0.512992799282074,1,1113.06127929688,0.75394743680954,3,1510.98107910156,27.7674541473389
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,1291.89636230469,21.8069496154785,955.37353515625,0,9.96625518798828,0.75,0.779208600521088,6.75402021408081,0.995973110198975,6.06371450424194,2.52506470680237,1.15062117576599,4.62058019638062,0,0,4,3.81836342811584,0,0,0,18,3.00894069671631,1.68282890319824,1.07964336872101,0,0,0,0,0,0,0.0797765403985977,-0.0255504697561264,0,4.80735492706299,-0.0131840193644166,0,0,1.64113855361938,-3.5242730518803e-05,0,0,2,0,0,2.49206042289734,0.00478411186486483,0,0,3.3854022026062,0,0.910683631896973,0,166,301,8,0,0,0,0,0.16666667163372,0,10.5155553817749,0.0833333358168602,0,0.262891709804535,0,0,0,4.67999982833862,0,0.0555555559694767,347.019989013672,2,2.75,0.0907718539237976,0,0,8.88658905029297,0.544631123542786,0,5.02662801742554,70,0,0,0,0.428571432828903,3.89356637001038,0.0277777779847383,2.45276260375977,0,0,0,0,1.7166610956192,0,9.63434886932373,0,0,1.14081823825836,13.6529321670532,0.560696184635162,0,10,0,0.304798096418381,29.4255065917969,0,18.9034748077393,0,0,0,974.025573730469,27.8069496154785,0,0,0,1103.66284179688,0,0,1437.95703125,25.8069496154785
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1105.21606445312,21.4668483734131,844.357788085938,0,9.56047821044922,0.75,1.55616307258606,5.61259078979492,1.85827910900116,4.52505731582642,0.333333343267441,1.70772552490234,3.05285143852234,0,0,0,1.92534029483795,0,0,60.6300010681152,13,0.897568464279175,0.40824830532074,0.272165536880493,0,0,0,2,0,0,0.125866040587425,-0.0807284787297249,0.516459047794342,4.58496236801147,0.0329166315495968,3.06562209129333,0,1.40652620792389,-0.0232883598655462,1.81712055206299,0,0,3,0,1.65096294879913,-0.0205881763249636,0,0,1.36094164848328,0,0.810617208480835,0,120,224,0,0,0,0,0,0,0,12,0.117851130664349,0,0,0,0,0,6.50887584686279,0,0,493.040008544922,1,5.32544374465942,0,0,0,9.85902404785156,0.730686962604523,0,5.6350998878479,48,0,0,0,0.428571432828903,4.38782167434692,0.167705103754997,3.27570009231567,1,0,0,0,2.03264260292053,1,0.944940805435181,1,0,1.07721483707428,2.48111128807068,0.389019966125488,0,0,0,0.252089321613312,32.3282470703125,0,18.4596481323242,0,0,0,1025.51806640625,29.260311126709,2,0,1,1062.30139160156,0,5,1200.66345214844,30.0654010772705
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,417.347869873047,7.66073846817017,187.634796142578,0,7.39734125137329,0.75,0.249988168478012,4.86370325088501,0.221938207745552,3.70324802398682,0.333333343267441,0.187363892793655,3.12102699279785,0,0,2,2.04798078536987,0,1,61.689998626709,11,1.47140455245972,0.902368903160095,0.402368932962418,0,0,0,0,0,0,0.0740973800420761,0.0147726135328412,0,4.32192802429199,-0.0240318235009909,0,0,0.985598564147949,-0.00205882452428341,0,0,0,0,0,1.1148077249527,-0.0262891575694084,0,0,1.04044008255005,0,0.40824830532074,0,100,125,4,0,0,0,0,0.0833333358168602,0,8.10000038146973,0,0,0.117851130664349,0,0,1,4,0,0.0277777779847383,166.039993286133,0,2.28571438789368,0.0263114888221025,0,0,5.11207675933838,0.157868936657906,0.200000002980232,2.70115494728088,44,0,0,1,0.428571432828903,1.74996447563171,0,1.1018134355545,0,0,0,0,0.596823811531067,0,3.30192732810974,0,0,0.362776964902878,5.65685415267944,0.123588941991329,0,6,1,0.0293697491288185,12.2689142227173,0,11.439302444458,0,0,0,401.396759033203,13.3289251327515,0,0.142857149243355,0,435.878631591797,0,0,523.676513671875,12.9931087493896
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,15.5250473022461,0,0,0,3.69867062568665,0.5,0.0833333358168602,2.3938467502594,0,2.03607535362244,0,0,1.39384686946869,0,0,0,0.40824830532074,0,1,26.2999992370605,1,0,0,0,0,0,0,1,0,0,0.279180258512497,-0.147235631942749,0,3.32192802429199,0.0507485680282116,0,0,0.40824830532074,-0.0431030578911304,0,0,0,2,0,0,0,0,0.20412415266037,0,0,0.288675129413605,0.20412415266037,23,16,0,0,0,0,0,0,0,3.20000004768372,0,0.102062076330185,0,0.0416666679084301,0,0,1,0,0,61.0200004577637,0,0.444444447755814,0,1,0,2.73071002960205,0.0589255653321743,0,1.55047678947449,22,0,0,0,0.333333343267441,0.970470190048218,0,0.569235920906067,0,0,0,0,0.0833333358168602,0,1,0,0,0,1.41421353816986,0,0,1,0,0,6.54893827438354,0,5.99627590179443,0,0,0,102.42520904541,5.43865299224854,0,0,1,106.721130371094,0.5,1,77.1804733276367,1.33209192752838
InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,884.077758789062,20.3844223022461,739.492919921875,0,10.1293916702271,1,0.843146443367004,6.66470384597778,1.00929236412048,6.25553274154663,2.52506470680237,0.88441014289856,4.85859775543213,0,0,2,3.76564860343933,0,2,,16,2.46063017845154,1.74958980083466,0.952015101909637,0,0.816496610641479,0,1,0.142857149243355,0,0.360232084989548,-0.161643043160439,0,4.80735492706299,-0.0940616503357887,0,0,2.28916168212891,0.200155526399612,0,0,0,0,0,2.90863704681396,-0.149902477860451,0,0,3.23302745819092,0,1.12200844287872,0.235702261328697,181,310,2,1,0,0,0,0.321975260972977,1,10.5155553817749,0.25,0,0.435857951641083,0.122409038245678,0,2,4.24489784240723,0,0.123244717717171,259.079986572266,0,2.34319519996643,0.120738692581654,0,0,7.62875413894653,0.487883627414703,1,4.55451631546021,72,0,0.365148365497589,0,0.5,3.64481949806213,0.0504507720470428,2.52707648277283,0,0,0,0,1.73256599903107,1,1,0,1,0.890213429927826,3.69772696495056,0.497245490550995,0,3,0,0.238484591245651,23.89111328125,0,21.1354160308838,1,0,0,806.787658691406,33.0233001708984,0,0.5,0,940.199157714844,0.666666686534882,2,1273.8134765625,24.183687210083
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,484.420928955078,17.660062789917,398.725006103516,0,9.39734077453613,1,0.225358620285988,5.75674867630005,0.225064158439636,4.07651567459106,0,0.178404599428177,3.00160050392151,0,0,0,2.02360343933105,0,1,85.4899978637695,13,1.17846834659576,0.392258912324905,0.201184466481209,0,0,0,1,0,0,0.361013442277908,-0.197442963719368,0,4.58496236801147,0.0642147287726402,0,0,1.06903564929962,3.78514705516864e-05,0,0,0,4,0,1.44280898571014,-0.174739584326744,0,0,1.40829122066498,0,0.402368932962418,0,129,226,0,0,0,0,0,0,0,12,0.117851130664349,0,0,0,0,0,7.63888883590698,0,0,309.070007324219,1,5.32544374465942,0,0,0,7.1066370010376,0.115432038903236,0.333333343267441,3.80386161804199,46,0,1.41421353816986,2,0.5,2.1770658493042,0.0141421351581812,1.14799833297729,1,0,0,0,0.580456912517548,0,2.06597971916199,0,0,0.282349407672882,1.63299322128296,0.11538390815258,0,0,2,0.0498786605894566,23.1161251068115,0,15.1941165924072,0,0,0,456.827606201172,16.9689559936523,0,0.646330416202545,0,463.085052490234,0,4,498.934692382812,18.7361164093018
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,650.445617675781,12,379.755004882812,1.5,9.23205089569092,1,2.19077062606812,4.83012723922729,3.13577365875244,4.83012723922729,0,1.7806499004364,3.73205089569092,0,0,0,2,0,1,36.5999984741211,18,0,0,0,0,0,0,0,0,0,0.330312192440033,-0.364858984947205,4.30761861801147,4.45943164825439,0.480397492647171,0,0,4.44337558746338,-0.39861935377121,0,0,0,0,0,5.73205089569092,0.117924742400646,0,0,3.65470051765442,0,1.46225047111511,0,62,142,0,0,0.0962250456213951,0,0,0,0,11,1.28867518901825,0,0,0,0,0,3.59999990463257,0.288675129413605,0,674.049987792969,0,1.9753086566925,0,0,0,8.42104530334473,1.12487936019897,0,3.85773015022278,50,0.0245071537792683,0,0,0.5,3.91284251213074,0.508888065814972,2.34598922729492,3,0.0735214650630951,0,0,1.61077451705933,0,0,0,0,0,0,0,0,0,0,0,18.504846572876,0,19.4545764923096,0,0,0,448.139801025391,27.213399887085,6,0,0,479.096496582031,0,0,650.635986328125,21.9867744445801
InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,37.0827751159668,0,0,0,4.28445720672607,0.5,0.100000001490116,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,0,32.5900001525879,2,0,0,0,0,0,0,1,0,0,0.0244477801024914,0.00615544570609927,0.5,3.32192802429199,-0.012196091003716,0,0,0.40824830532074,-0.00618324382230639,2,0,0,0,0,0,0,0,0,0,0,0.40824830532074,0,19,18,0,0,0,0,0,0,0,5,0,0,0,0,0,0,2.25,0,0,101.019996643066,0,4,0,0,0,3.39442729949951,0.223606795072556,0,1.4236067533493,16,0,0,1,0.333333343267441,1.04721355438232,0,0.200000002980232,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,6.13445711135864,0,4.719651222229,0,0,0,127.862686157227,4.66446256637573,2,0,0,111.025901794434,0,2,99.3422317504883,2.66418385505676
InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,3071.43969726562,43.5204277038574,2867.53491210938,0.142857149243355,16.5182971954346,0.833333313465118,1.58810973167419,11.7203464508057,2.07134246826172,10.5790491104126,6.07259321212769,2.33332943916321,9.07678031921387,0,0,4,7.6777491569519,0,2,112.309997558594,38,6.41850185394287,4.60254621505737,3.43117141723633,0,0,0,0,0,0,0.491564184427261,-0.267040103673935,0,5.58496236801147,-0.0642090067267418,0,0,3.68395328521729,0.160796925425529,0,0,1,4,0,5.64471054077148,-0.150938346982002,0,0,8.19163990020752,0,1.43883216381073,0.117851130664349,454,1290,6,1,0,0,0,0.377033710479736,0,17.4156379699707,0.441638320684433,0,0.580272614955902,0.102062076330185,0,0,7.70914125442505,0,0.182595908641815,1129.07995605469,0,3.75887584686279,0.181140303611755,1,0,13.530873298645,0.720680296421051,0.5,8.37937355041504,130,0,1.06365919113159,0,0.454545468091965,6.44461059570312,0.11977531015873,4.9187331199646,1,0,2,0,3.48682379722595,0,10.957688331604,0,0,2.30371904373169,16.6691360473633,1.33746612071991,0,8,0,0.842058122158051,33.89111328125,0,33.4401702880859,0,2,1,1802.4521484375,49.4412994384766,0,0.5,0,2171.34350585938,0.181818187236786,7,3101.12280273438,50.8839721679688
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,164.978500366211,5.0517430305481,101.099388122559,0,6.40577745437622,1,0.157735019922256,3.80806040763855,0.111535504460335,2.65564846992493,0,0.0604902915656567,1.74740028381348,0,0,0,0.75670999288559,0,1,52.9000015258789,6,0.492799282073975,0.144337564706802,0,0,0,0,0,0,0,0.147763907909393,-0.063737653195858,0,4,0.0357097610831261,1.04004192352295,0,0.492799282073975,-0.0688305199146271,0,0,0,3,,0.348461717367172,0.0510735474526882,0,0,0.288675129413605,0,0.288675129413605,0,63,76,0,0,0,0,0,0,0,8,0,0,0,0,0,0,5.14285707473755,0,0,233.039993286133,0,5,0,0,0,4.87120962142944,0.141421362757683,0,2.46224331855774,28,0,1,1,0.5,1.54006576538086,0,0.779219269752502,1,0,0,0,0.340360075235367,0,2.38110160827637,0,0,0.131200969219208,0,0.0129099441692233,0,1,1,0,10.2689142227173,0,8.57791614532471,0,0,0,237.010757446289,8.38411331176758,1,0.16666667163372,0,226.8486328125,0,2,218.666793823242,7.32864665985107
InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,439.373596191406,8.66661834716797,287.307037353516,0,7.39734125137329,0.75,0.431423097848892,4.8256983757019,0.557825744152069,3.92647814750671,0.5,0.331951528787613,2.76934242248535,0,0,2,2.0799458026886,0,0,85.75,8,1.27880835533142,0.587764322757721,0.343443363904953,0,0,0,0,0,0,0.235454559326172,-0.169594138860703,0,4.32192802429199,0.023172764107585,0.577350258827209,0,0.777317047119141,0.104608587920666,1.15470051765442,0,0,0,0,1.12671315670013,-0.140871405601501,0,0,0.93434089422226,0,0.492799282073975,0.117851130664349,106,132,1,0,0,0,0,0.201184466481209,0,8.10000038146973,0,0,0.142258897423744,0.079056940972805,0,1,4,0,0.118585415184498,199.050003051758,0,2.65088748931885,0.0572061389684677,0,1,6.22108602523804,0.266030073165894,1.65096366405487,3.5453724861145,44,0,0,1,0.428571432828903,2.50851535797119,0,1.70173537731171,0,0,1,0,1.12640583515167,0,0.200000002980232,0,0,0.512863993644714,1.70914804935455,0.147340059280396,0,1,1,0.0636221468448639,17.9821853637695,0,14.6963911056519,0,0,1,566.236938476562,19.4749088287354,1,0,0,612.13623046875,0,2,742.5517578125,13.02907371521
InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,123.924812316895,2.66418385505676,50.3468284606934,0,5.11288404464722,1,0.208113878965378,3.4318516254425,0.238415777683258,2.55873084068298,0,0.0500000007450581,2.05209517478943,0,0,0,1.41861128807068,0,0,32.5900001525879,4,0.492799282073975,0.20412415266037,0,0,0,0,1,0,0,0.0232773516327143,0.00596684031188488,0,3.80735492706299,-0.00998873449862003,0,0,0.492799282073975,-0.00680893799290061,0,0,0,4,0,0.594861328601837,-0.000807843811344355,0,0,0.20412415266037,0,0.20412415266037,0.144337564706802,44,43,0,0,0,0,0,0.102062076330185,0,5.14285707473755,0,0,0.102062076330185,0.125,0,0,2.34375,0,0.0559016987681389,214.020004272461,0,1.1851851940155,0.025000000372529,0,0,4.22285413742065,0.111803397536278,0,2.63071346282959,30,0,0,1,0.5,1.87333452701569,0,1.32213497161865,0,0,0,0,0.883113861083984,0,4.24264049530029,1,0,0.182514071464539,2.82842707633972,0.0500000007450581,0,4,1,0,8.13445663452148,0,7.719651222229,0,0,0,275.244934082031,8.66446208953857,0,0,0,290.658325195312,0,0,332.517974853516,4.99655437469482
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,1732.89318847656,28.3983058929443,1542.24584960938,0,14.9160032272339,1,1.02442514896393,10.2920246124268,1.22328150272369,8.34716320037842,0.793700516223907,1.46049082279205,6.58003330230713,0,0,2,5.06657266616821,0,0,12.4700002670288,26,4.03001117706299,2.12191319465637,1.40283596515656,0,0,0,0,0,0,0.309840530157089,-0.151681005954742,0,5.39231729507446,-0.115867719054222,2.95595955848694,0,1.83813297748566,0.205752536654472,1.19055080413818,0,1,4,0,2.53463435173035,-0.0757292881608009,0,0,3.28742074966431,0,0.810617208480835,0,406,1046,10,0,0,0,0,0.20412415266037,0,17.3553714752197,0.117851130664349,0,0.144337564706802,0,0,0,9.90397834777832,0,0.0641500279307365,1516.03002929688,1,6.328125,0.0357750318944454,1,0,13.1686353683472,0.497566133737564,0,7.84575653076172,98,0,0,0,0.5,5.4960994720459,0.0912870913743973,3.62700366973877,1,0,0,0,2.43783378601074,0,19.996166229248,0,0,1.68254327774048,11.8647785186768,0.754867374897003,0,12,0,0.424824833869934,29.8472099304199,0,25.1144771575928,1,0,0,1308.46594238281,30.6127548217773,1,0,0,1435.625,0,5,1773.15185546875,30.3243846893311
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0,0,0,0,2.70710682868958,1,0,1.41421353816986,0,0.70710676908493,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0702685862779617,-0.0280794370919466,0,2.58496260643005,-0.00705485558137298,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,0,0,19.0100002288818,0,0,0,0,1,1.66242146492004,0,0,0.626466155052185,6,0,0,0,0.5,0.154303357005119,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.50204420089722,0,2.58178520202637,0,0,0,36.8776245117188,1.58178508281708,0,0,2,25.1212348937988,0,0,10.5563592910767,0
InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,4062.88598632812,53.8232002258301,4307.9072265625,0,19.1564903259277,1,2.78597950935364,12.4127569198608,3.80039072036743,10.9423856735229,3.51675915718079,5.31056833267212,8.55290412902832,3.49413561820984,0,2,6.90863037109375,0,1,29.5400009155273,43,6.07832908630371,3.75096321105957,2.57867336273193,0,0,0,1,0,0,0.359086334705353,-0.217395901679993,1.96161246299744,5.70043992996216,0.0500005595386028,10.4634714126587,0,4.4484715461731,-0.00401347875595093,6.55764675140381,0,2,2,0,7.1388635635376,-0.0454943031072617,1.40244388580322,0,11.5645866394043,0,1.86007499694824,0,337,1436,10,0,0.0680413842201233,0,0,0.20412415266037,0,22.2908096313477,0.733593225479126,0,0.102062076330185,0,1,0,10.518627166748,0.102062076330185,0.0641500279307365,2714.03002929688,0,5.51770114898682,0.0320750139653683,1,0,16.6061267852783,1.13878762722015,0,9.36112594604492,128,0.0510310381650925,0,0,0.5,7.22648334503174,0.437412559986115,5.30542707443237,1,0.0487520806491375,0,0,3.75798892974854,0,18.9434337615967,0,0,2.87208461761475,17.9223556518555,1.61739206314087,4.94730091094971,14,0,0.896752774715424,27.9089260101318,0,28.4948310852051,2,0,0,2040.91125488281,39.4352073669434,5,0,1,2404.97509765625,0.5,3,3439.95874023438,44.8266448974609
InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,903.368896484375,18.3289241790771,901.614990234375,0,10.7697381973267,0.333333343267441,0.182246178388596,7.43185186386108,0.207735031843185,5.38715791702271,0,0.182246178388596,4.05209493637085,0,0,0,2.83282470703125,0,1,32.6699981689453,17,1.98017168045044,1.38397324085236,0.967147946357727,0,0,0,0,0,0,0.0583857148885727,-0.0322742648422718,0,4.90689039230347,0.0289573762565851,0,0,0.492799282073975,-0.0211942940950394,0,0,0,12,0,0.594861328601837,-0.00434269849210978,0,0,0.492799282073975,0,0.20412415266037,0,196,397,0,0,0,0,0,0,0,13.0666666030884,0,0,0,0,0,0,9.2421875,0,0,1311.03002929688,0,6.97577857971191,0,0,0,9.78795719146729,0.100000001490116,0,6.51502990722656,62,0,1,1,0.25,4.57084655761719,0,3.19792556762695,1,0,0,0,2.19630146026611,0,22.045597076416,0,0,1.5070766210556,0,1.03317749500275,0,10,0,0.70759528875351,16.4944458007812,0,16.2458248138428,0,0,0,807.391662597656,17.2182064056396,0,0,0,828.443725585938,0,2,878.677368164062,18.3289241790771
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%29,1335.88134765625,16.3570995330811,908.9033203125,0,9.54360580444336,0.75,0.833893179893494,6.84333658218384,1.28761970996857,6.28625202178955,2.80396580696106,1.66501545906067,5.43360376358032,0,0,3,4.78612565994263,0,0,53.7000007629395,21,4.15251350402832,2.7225456237793,1.9376163482666,0,0.63245552778244,0,1,0.25,2,0.229221642017365,-0.166599407792091,0,4.80735492706299,0.0858691334724426,0,0,2.1363730430603,-0.0481136068701744,0,0,0,6,0,3.67258810997009,0.00713324500247836,0,0,5.36710071563721,1,0.894173979759216,0.0785674229264259,166,272,0,0,0,0,0,0.37359693646431,1,9.2421875,0.191638320684433,0,0.648104131221771,0.025000000372529,0,1,3.53875231742859,0,0.152684703469276,718.039978027344,0,1.546875,0.204293206334114,0,0,8.1370677947998,0.373114615678787,0.333333343267441,5.27131509780884,78,0,1,0,0.428571432828903,4.03563022613525,0.0624419040977955,3.03204846382141,0,0,2,0,2.30143904685974,0,5.41658639907837,0,0,1.7593674659729,8.90622711181641,0.964741766452789,0,6,0,0.627107620239258,15.4399518966675,0,17.3294811248779,0,0,0,878.319519042969,25.5756320953369,0,0,1,1048.50622558594,0,3,1510.97058105469,23.1880264282227
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1744.31628417969,69.986946105957,845.620544433594,0,9.46410179138184,0.25,2.77899146080017,5.46410179138184,3.65978360176086,5.154700756073,9.12546539306641,4.78164720535278,4.97606754302979,0,0,6,2.87293410301208,0,0,0,21,1.65868926048279,0.829344630241394,0.222222223877907,0,0,0,0,0,0,0.298728197813034,0,0,4.58496236801147,-0.149364098906517,0,0,3.64273452758789,-0.0746820494532585,0,0,0,0,0,4.97606754302979,0,0,0,7.01965713500977,0,1.15470051765442,0,102,174,0,0,0,0,0,0.0370370373129845,0,10.0833330154419,0.666666686534882,0,0.222222223877907,0,0,0,3.3950617313385,0,0.015625,12.0600004196167,6,1.5625,0.106302507221699,0,0,9.80336093902588,0.85042005777359,0,4.90168046951294,60,0,0,0,0.200000002980232,4.15168046951294,0.482142865657806,4.0044116973877,0,0,0,0,2.00220584869385,0,0,0,0,1.00110292434692,0,0.45367643237114,0,6,0,0.120535716414452,58.2765197753906,0,23.7104244232178,0,0,0,1112.02917480469,41.4208488464355,0,0,0,1287.06384277344,0,0,1797.39135742188,90.6973724365234
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%2C1-5H3,7348.12646484375,87.6298675537109,6702.08447265625,0,31.4845523834229,0.923076927661896,7.09309577941895,21.0837211608887,12.0242528915405,19.522518157959,9.73582553863525,16.3666038513184,16.3239517211914,5.75059032440186,0,2,14.0724639892578,0,1,29.5400009155273,79,11.1420593261719,8.44656085968018,6.51268815994263,0,0,0,2,0,0,0.461766391992569,-0.242056325078011,1.54697179794312,6.45943164825439,-0.0677409395575523,12.0341920852661,1,8.62204551696777,0.148075386881828,8.45406913757324,0,7,16,0,14.8657922744751,-0.020744388923049,2.24225974082947,0,20.7547798156738,0,3.69371318817139,0.0833333358168602,1761,8379,4,0,0.235702261328697,0.25,0,0.47696790099144,0,35.3107643127441,1.10567438602448,0,1.06582605838776,0.0833333358168602,2,0,15.4799995422363,0.203263133764267,0.399425983428955,9557.0498046875,2,7.84765625,0.893241763114929,1,1,29.7734088897705,3.03668212890625,0,19.0037002563477,236,0.219913199543953,0,0,0.479999989271164,16.6085777282715,0.972487211227417,13.2548694610596,1,0.179558381438255,0,0,10.9536046981812,0,0,1,0,8.23471736907959,38.9654388427734,6.18428897857666,7.5461630821228,18,0,4.45480728149414,61.3344345092773,0,53.398307800293,7,0,0,3793.55859375,76.6710510253906,5,0,1,4542.79345703125,0.5,9,6729.41943359375,85.8773727416992
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,321.839263916016,3,118.681030273438,0,5.81999111175537,0.666666686534882,0.253933906555176,3.9318516254425,0.253933906555176,2.91228413581848,0,,2.30209517478943,0,,1,1.59538793563843,,,0,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,,0,0,0,4,0,2.00414514541626,0,0.492799282073975,0,0.5,0,1,1,,0.594861328601837,0,0,0,0.492799282073975,,0.20412415266037,0,60,64,5,,0,0,0,0.102062076330185,,6.125,0,0,0.0721687823534012,0,0,,3.11111116409302,0,0.0320750139653683,268,,1.79999995231628,0.0226804614067078,,0,5.09385824203491,0.117851130664349,0,2.97134375572205,34,0,0,,0.400000005960464,1.83915197849274,0,1.25107300281525,,0,,,0.713712811470032,,7.73231601715088,0,,0.407100260257721,3.96540641784668,0.123928338289261,0,6,,0.0453609228134155,8,0,8,0,0,,380.579162597656,9,1,0,0,395.764465332031,0,1,444.308013916016,7
InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,535.416198730469,10.3528184890747,258.149932861328,0,8.43072128295898,1,0.42304253578186,5.10906076431274,0.36538901925087,4.7717170715332,1.65096366405487,0.359964996576309,3.58154726028442,0,0,3,2.19468545913696,0,2,92.0699996948242,14,1.74405467510223,0.978095650672913,0.336287319660187,0,0,0,0,0.25,0,0.179904237389565,-0.00769667886197567,0,4.45943164825439,-0.0412283800542355,0,0,2.12630128860474,0.000828370044473559,0,0,0,0,0,2.02068448066711,-0.0829816088080406,0,0,2.72215032577515,0,0.971404492855072,0,99,152,3,1,0,0,0,0.0680413842201233,0,9.09090900421143,0.333333343267441,0,0.175366476178169,0,0,0,3.59999990463257,0,0.0240562614053488,179.050003051758,0,2.21453285217285,0.0354054644703865,0,0,5.52032470703125,0.259686440229416,0,2.83907103538513,52,0,0,0,0.5,2.00022840499878,0.0339391753077507,1.22193264961243,0,0,0,0,0.655478417873383,0,1.65096366405487,0,0,0.391900688409805,5.85380077362061,0.137391626834869,0,6,1,0.0325636155903339,14.0433835983276,1,12.7713947296143,0,0,0,444.094177246094,17.767578125,0,0.721124768257141,0,494.47607421875,0,0,636.739379882812,17.2107582092285
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,993.441223144531,22.8837566375732,866.182556152344,0,10.8364992141724,0.800000011920929,0.661933183670044,7.20270872116089,0.826438367366791,6.42463445663452,2.52506470680237,0.70060408115387,5.28236150741577,0,0,4,3.99895071983337,0,2,138.139999389648,18,2.63897085189819,2.04432225227356,1.077632188797,0,1.15470051765442,0,0,0.125,0,0.369802713394165,-0.196324601769447,0,4.90689039230347,-0.0423004776239395,0,0,2.38468384742737,0.155019819736481,0,0,0,0,0,3.01090502738953,-0.122808493673801,0,0,3.33648824691772,0,1.03745746612549,0.235702261328697,215,384,3,1,0,0,0,0.287457466125488,0,11.484375,0.25,0,0.499262422323227,0.113077633082867,0,1,4.88842964172363,0,0.111281804740429,274.079986572266,0,2.57142853736877,0.119003258645535,0,0,8.15331840515137,0.35037836432457,0.5,4.75172996520996,76,0,0.338061690330505,0,0.444444447755814,3.43533277511597,0.0239986199885607,2.42537569999695,0,0,1,0,1.62788236141205,0,1.31037068367004,0,1,0.845230400562286,5.69378614425659,0.508405804634094,0,4,0,0.251451313495636,24.89111328125,1,22.1354160308838,0,0,1,858.672119140625,31.9098377227783,0,0.5,0,991.879455566406,0.666666686534882,2,1340.83959960938,26.0728435516357
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%2C1-3H3,3515.61865234375,44.1624603271484,3506.79736328125,0,19.7693748474121,1,1.40484130382538,13.6858720779419,1.96607422828674,11.5511894226074,6.53404712677002,2.39179992675781,9.24487113952637,0,0,4,7.76180648803711,0,0,12.4700002670288,41,6.39319515228271,4.03773736953735,3.02909231185913,0,0,0,2,0,0,0.272393882274628,-0.150207683444023,0.454280138015747,5.80735492706299,-0.0572874285280704,6.99716281890869,2,2.9704258441925,0.14018851518631,2.81658959388733,0,3,3,0,5.04136896133423,-0.0993888452649117,0,0,7.260573387146,0,1.35956633090973,0,644,2141,14,0,0,0,0,0.287457466125488,0,22.6800003051758,0.224513411521912,0,0.22488921880722,0,0,0,12,0,0.0919278040528297,2725.02001953125,0,6.76000022888184,0.0573041327297688,1,0,17.0596866607666,0.78515750169754,0,9.9068489074707,138,0,0,0,0.5,7.11527252197266,0.0932265371084213,4.7902660369873,1,0,0,0,3.34842014312744,0,28.786205291748,0,0,2.30556273460388,29.4478054046631,1.23510336875916,0,16,0,0.767329394817352,29.1344566345215,0,31.1627388000488,0,0,0,2078.65356445312,40.1624603271484,3,0,0,2396.72265625,0,3,3232.0029296875,42.2176513671875
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,42.9221534729004,0,0,0,3.41421365737915,0.5,0,1.91421353816986,0,1,0,0,0.5,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0.0663592517375946,-0.0165898129343987,0,3,-0.0331796258687973,0,0,0,0.0165898129343987,0,0,0,2,2,0,0,0,0,0,0,0,0,14,10,0,0,0,0,0,0,0,4,0,0,0,0,0,0,3,0,0,37.0200004577637,0,4,0,0,0,5.34213542938232,0,0,3.27746033668518,10,0,0,0,0.333333343267441,1.96396100521088,0,1.92857146263123,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,90.5161819458008,0,14.3053512573242,0,0,0,231.67333984375,13.3053512573242,0,0,0,184.801040649414,0,2,111.886520385742,44.2580909729004
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%29,1475.34790039062,28.8032245635986,1248.18127441406,0,13.5520420074463,1,2.33361291885376,8.22198104858398,2.13516902923584,8.92741012573242,1.77103018760681,2.20566248893738,6.22370290756226,2.77290391921997,0,2,3.81488442420959,0,1,46.5299987792969,24,3.0507926940918,1.79766476154327,1.38413953781128,0,0,0,1,0,0,0.444113552570343,-0.188906595110893,0.5,5.16992521286011,-0.151079133152962,1.99053585529327,0,4.65575790405273,0.168724611401558,2.00788974761963,0.20412415266037,3,1,0,4.4578537940979,-0.00566408131271601,1.41421353816986,0.526099443435669,5.38220500946045,0,2.87827062606812,0.235702261328697,292,660,4,0,0.40824830532074,0.142857149243355,0.20412415266037,0.534517824649811,0,14.4099721908569,0.873700141906738,0.564972102642059,0.611966192722321,0.231455028057098,2,0,4.83555555343628,0.20412415266037,0.363080412149429,783.049987792969,2,3.32179927825928,0.332137167453766,1,0,11.6253547668457,2.25885272026062,0,6.3803915977478,98,0.364507406949997,0,0,0.5,6.54668951034546,0.248154699802399,3.6277871131897,0,0.0186339002102613,0,0,1.9515814781189,0,4.25141477584839,0,0,1.29303812980652,8.66465663909912,0.654129087924957,3.04661583900452,7,1,0.438279777765274,35.7489128112793,0,24.2318420410156,1,0,0,1129.82739257812,45.6188163757324,2,0.5,1,1334.72595214844,0.666666686534882,2,1690.16064453125,31.4449653625488
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0,0,0,0,2.12132024765015,0,0,1.5,0,1.06066012382507,0,0,0,0,0,0,0,0,0,12.5299997329712,0,0,0,0,0,0,0,0,0,0,0.181732878088951,-0.0908664390444756,0,2.58496260643005,0,0,0,0,0,0,0.353553384542465,0,1,0,0,0,0,0,0,0,0,0,6,3,0,0,0,0,0.20412415266037,0,0,1.33333337306976,0,0,0,0,0,0,0.222222223877907,0,0,43.0099983215332,0,0,0,1,0,1.8224618434906,0,0,1.07735025882721,12,0,0,0,0,0.61237245798111,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3.77446913719177,0,3.66418385505676,0,0,0,43.9687728881836,0,0,0,0,43.8190040588379,0,2,0,0
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%2C1-4H3,1619.93371582031,35.0936393737793,1376.66442871094,0,15.8804693222046,1,1.62727224826813,9.82471752166748,1.62129259109497,9.24929904937744,0.793700516223907,1.37304413318634,5.99442720413208,0.987950623035431,0,2,4.31254386901855,0,1,63.9700012207031,26,3.04027652740479,1.9871152639389,1.31400775909424,0,0,0.965489387512207,0,0,0,0.547504484653473,-0.360172301530838,1.41421353816986,5.39231729507446,0.0953354835510254,5.26461935043335,0,3.03647613525391,0.101077176630497,3.03957056999207,0,1,3,0,3.69977879524231,-0.30966055393219,2.37841415405273,0,3.85086345672607,0,2.29183745384216,0,449,1158,4,0,0.288675129413605,0,0,0.0833333358168602,0,19.0476188659668,0.433012694120407,0,0.100592233240604,0,1,0,9.20918369293213,0.144337564706802,0.0277777779847383,1516.06005859375,1,7.70511293411255,0.0252291187644005,3,0,14.1420679092407,1.62704074382782,0,7.93791484832764,98,0.25,0,0,0.5,6.55531740188599,0.25,3.33365607261658,0,0.0833333358168602,0,0,2.01282811164856,0,5.152099609375,0,0,1.16123831272125,7.09485530853271,0.648410320281982,1.61683428287506,6,0,0.389376282691956,37.9383811950684,0,31.9493045806885,1,0,0,1296.94567871094,37.6072654724121,4,0,0,1402.04064941406,1.10520946979523,7,1775.57885742188,37.040454864502
InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,167.328231811523,4.21764993667603,64.0921096801758,0,5.98312759399414,0.666666686534882,0.318292647600174,3.82569861412048,0.349026501178741,3.19249796867371,0,0.14570227265358,2.38076686859131,0,0,0,1.69574868679047,0,1,52.9000015258789,6,0.922589004039764,0.284517794847488,0,0,0,0,0,0,0,0.146878257393837,-0.0410769283771515,0,4,-0.00952873099595308,0,0,0.837103664875031,-0.0157069284468889,0,0,0,3,,1.10144436359406,-0.0360031388700008,0,0,0.819035589694977,0,0.492799282073975,0.117851130664349,59,63,0,0,0,0,0,0.201184466481209,0,6.125,0,0,0.16666667163372,0.0912870913743973,0,0,2.51999998092651,0,0.0816496610641479,200.039993286133,0,1.48760330677032,0.0349240861833096,0,0,4.44855976104736,0.229099437594414,0,2.58972525596619,36,0,1,1,0.400000005960464,1.93677878379822,0,1.2574051618576,1,0,0,0,0.798048555850983,0,1.88988161087036,0,0,0.251166790723801,2.38110160827637,0.0438742600381374,0,2,1,0,10.2689142227173,0,9.57791614532471,1,0,0,277.965454101562,11.8823909759521,0,0.200000002980232,0,303.031890869141,0,2,369.900695800781,7.88211250305176
InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,619.081665039062,14.9889516830444,465.187927246094,0,11.8449354171753,1,0.478459000587463,6.98526954650879,0.300994545221329,5.86857414245605,0.965489387512207,0.222132593393326,4.32235813140869,0,0,0,1.95284569263458,0,2,128.580001831055,17,1.09341299533844,0.655150592327118,0.444619983434677,0,0.31622776389122,0,2,0.142857149243355,0,0.45179757475853,-0.260185122489929,0,4.90689039230347,0.0969710946083069,0.608220219612122,0,2.41421365737915,-0.0804552808403969,0.622369885444641,0,0,3,0,1.70710682868958,0.0449165627360344,0,0,1.49162459373474,0,1.04044008255005,0,218,460,0,0,0,0,0,0,0,15,0.402368932962418,0,0,0,0,0,8.18685150146484,0,0,574.080017089844,0,6.97577857971191,0,0,0,8.32858562469482,0.315277129411697,0.333333343267441,4.2748236656189,62,0,1.41421353816986,2,0.5,2.87393641471863,0.0415165759623051,1.65558159351349,1,0,0,0,0.75258082151413,0,2.38110160827637,0,0,0.387283235788345,3.63971734046936,0.18934066593647,0,3,2,0.0995018929243088,19.5378284454346,1,16.7406558990479,1,0,0,575.878845214844,21.2899646759033,1,0.984629690647125,1,595.547302246094,0,1,673.410461425781,21.6776790618896
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,67.5381774902344,2.49827718734741,37.2463722229004,0,4.99156379699707,1,0.0322748608887196,2.77005553245544,0.0322748608887196,2.18252205848694,0,0,0.866025388240814,0,0,0,0.577350258827209,0,0,53.310001373291,3,0,0,0,0,0,0,1,0,0,0.251423269510269,-0.215733915567398,0,3.58496260643005,0.121631443500519,1,0,0.288675129413605,-0.0234279092401266,0.333333343267441,0,0,1,0,0.288675129413605,-0.00818125810474157,0,0,0,0,0.40824830532074,0,31,32,0,0,0,0,0,0,1,6,0,0,0,0,0,0,3.20000004768372,0,0,114.029998779297,0,5.33333349227905,0,1,0,3.56256866455078,0.0456435456871986,0,1.67351281642914,20,0,0,0,0.5,0.738165259361267,0,0.281056076288223,0,0,0,0,0.136718511581421,0,0,0,0,0,0.5,0,0,0,1,0,7.90892601013184,0,6.16246128082275,0,0,0,139.028106689453,7.21349287033081,1,0,0,124.140464782715,0.5,2,112.48445892334,3.49827718734741
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,822.538330078125,46.0954704284668,465.803527832031,0,8.59385776519775,0.666666686534882,1.25095081329346,5.03658103942871,1.79763448238373,4.8707537651062,6.33538293838501,1.4119508266449,3.67512702941895,0,0,0,3.11997675895691,0,1,46.5299987792969,15,1.42437958717346,0.507867813110352,0.181443691253662,0,0,0,3,0,0,0.499897450208664,-0.27748766541481,0,4.45943164825439,0.224535048007965,0,1,2.43893313407898,-0.34016889333725,0,0,0,0,0,4.13089609146118,0.0751860663294792,0,0,4.53416681289673,0,1.10829901695251,0.0785674229264259,82,142,0,0,0,0,0,0.281063169240952,0,9.09090900421143,0.389911323785782,0,0.462506860494614,0.0294627826660872,0,0,3.1640625,0,0.0756222903728485,86.0599975585938,3,1.60000002384186,0.106373578310013,1,0,7.32009077072144,0.690595030784607,0,3.85575366020203,54,0,0,0,0.400000005960464,3.30191802978516,0.193225711584091,1.99519336223602,0,0,0,0,1.4388974905014,0,0,1,0,0.41897264122963,0,0.149182513356209,0,0,1,0.0609925277531147,36.4616661071777,0,18.1835803985596,2,0,0,663.4755859375,34.3970108032227,0,0.25,1,754.069885253906,1,2,1014.21484375,34.5669479370117
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,735.337097167969,10.9962759017944,485.552154541016,0,8.38890552520752,0.75,0.473270982503891,5.89817810058594,0.643812596797943,4.91881608963013,1.65096366405487,0.595945954322815,4.09520864486694,0,0,3,3.47019290924072,0,0,18.4599990844727,14,2.41545534133911,1.60457706451416,1.09054040908813,0,0,0.5,0,0,0,0.344092339277267,-0.256348609924316,0,4.58496236801147,0.0865051746368408,1.86186528205872,0,1.32770919799805,-0.00201316713355482,0.669432938098907,0,1,3,0,2.12406396865845,-0.000186635719728656,0,0,2.34669089317322,0,0.537457466125488,0.117851130664349,140,197,3,0,0,0,0,0.234708055853844,0,8.59171581268311,0.0833333358168602,0,0.310301214456558,0.0294627826660872,0,0,3.80622839927673,0,0.0580769516527653,493.019989013672,0,1.85950410366058,0.0647992268204689,2,0,7.16986751556396,0.235702261328697,0,4.28429269790649,60,0,0,0,0.428571432828903,2.93761372566223,0.0138888889923692,1.9756555557251,0,0,0,0,1.38513076305389,0,5.57554531097412,0,0,0.811331570148468,8.83114051818848,0.448507010936737,0,7,0,0.258580714464188,13.5489377975464,0,14.3283681869507,0,0,0,613.731811523438,19.1028366088867,1,0,0,692.272216796875,0,1,906.129028320312,15.3283681869507
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,516.661315917969,16.4278030395508,330.342681884766,0,9.02709770202637,1,0.899712860584259,5.72649192810059,1.14263474941254,4.69607067108154,0,0.889906346797943,4.20612525939941,0,0,0,2.62686228752136,0,1,57.810001373291,17,1.65775752067566,0.739198923110962,0.450523793697357,0,0,0.814325273036957,0,0,0,0.66655707359314,-0.601608991622925,0.25,4.58496236801147,0.486336141824722,1.78885436058044,0,2.53098368644714,-0.214201137423515,0,0,0,4,0,3.33875107765198,-0.268513828516006,0,0,2.81245803833008,0,0.946923434734344,0,110,190,0,0,0.144337564706802,0,0,0.102062076330185,0,10.0833330154419,0.27629292011261,0,0.0510310381650925,0,0,0,4.296875,0.0721687823534012,0.0456435456871986,544.059997558594,0,2.25,0.0306339431554079,3,0,7.57979011535645,0.345816493034363,0,4.14844751358032,56,0.0204226281493902,0,0,0.5,2.95885109901428,0.0750375315546989,2.30001139640808,1,0.0102113140746951,0,0,1.42065024375916,0,3.30192732810974,0,0,0.755653738975525,0,0.267437011003494,0,0,0,0.145783588290215,21.1082782745361,0,22.97389793396,0,0,0,389.048645019531,27.2957172393799,2,0,0,427.469512939453,1.10520946979523,4,549.478698730469,24.3644351959229
InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,3046.30200195312,53.1272735595703,2827.59301757812,0,16.9911994934082,0.600000023841858,3.62115693092346,10.6587209701538,4.28412199020386,10.9357242584229,5.68821859359741,4.32974195480347,9.97908401489258,4.27395868301392,0,0,6.97664308547974,0,2,96.3000030517578,46,4.65696096420288,3.45383548736572,2.65693283081055,0,0,0.200000002980232,3,0,0,0.828177630901337,-0.375443369150162,0.908560276031494,5.52356195449829,-0.013576808385551,2.3812210559845,1,8.25269508361816,-0.0446508452296257,4.92707490921021,0,3,4,0,11.2403783798218,-0.0186759848147631,3.53277564048767,0,14.3357944488525,0,2.87230467796326,0.19245009124279,330,993,0,0,0.288675129413605,1,0,0.383276641368866,0,17.8111991882324,2.18678307533264,0,0.594116032123566,0.127240225672722,2,0,6.06374979019165,0.807403862476349,0.225366085767746,1798.06994628906,0,2.80612254142761,0.301487296819687,2,1,13.6124620437622,1.50612664222717,0,7.91417598724365,130,0.120451420545578,0,0,0.375,7.00038242340088,0.706518411636353,5.6314845085144,1,0.188876554369926,0,0,3.52458190917969,0,4.13085174560547,1,0,2.02473974227905,9.94646644592285,1.29426538944244,1.87071561813354,3,2,0.875118315219879,28.0068016052246,0,28.1552925109863,3,0,0,1618.41186523438,46.530876159668,3,1.48674774169922,2,1959.95495605469,2.16654777526855,6,2959.74145507812,55.6848983764648
InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,1099.17687988281,18.1871910095215,807.296020507812,0,9.80311870574951,0.75,0.674624979496002,6.91501474380493,0.988320231437683,5.51472949981689,1,1.13762044906616,4.74757766723633,0,0,1,3.92613959312439,0,1,45.560001373291,19,3.11477899551392,1.60593521595001,1.0577198266983,0,0,0,0,0,0,0.121116921305656,-0.0618234314024448,0,4.80735492706299,0.0293221510946751,0,0,1.42949759960175,-0.0399108082056046,0,0,1,4,,2.47093868255615,0.0361494123935699,0,0,3.28537702560425,0,0.469416111707687,0,164,295,4,0,0,0,0,0.185395404696465,0,10.5155553817749,0.136082768440247,0,0.165963649749756,0,0,0,5.18559551239014,0,0.0893949195742607,602.039978027344,0,2.53439998626709,0.0754867568612099,0,0,7.9650673866272,0.26916179060936,0.200000002980232,4.91433906555176,68,0,1,1,0.428571432828903,3.54266023635864,0.0592965446412563,2.64860916137695,1,0,1,0,1.9258975982666,0,9.53586959838867,0,0,1.35407280921936,7.35996675491333,0.594136595726013,0,6,0,0.330793380737305,15.8544330596924,0,16.5781955718994,1,0,0,787.172546386719,20.7167625427246,0,0,0,897.375,0,3,1167.22265625,20.9936656951904
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,213.793838500977,1,36.9196434020996,0,5.11288404464722,0.333333343267441,,3.3938467502594,,2.74318218231201,0,,1.89384686946869,0,,1,1.30671286582947,,,0,5,0.901047587394714,0.20412415266037,0,0,0,0,0,0,,0,0,0,3.80735492706299,0,1.85053586959839,0,0.40824830532074,0,1,0,1,0,,0.433012694120407,0,0,0,0.40824830532074,,0.288675129413605,0,45,42,5,,0,0,0,0.102062076330185,,5.14285707473755,0,0,0.102062076330185,0,0,,2.34375,0,0.0320750139653683,183,,1.5,0.0320750139653683,,0,4.38675117492676,0.16666667163372,0,2.41068363189697,30,0,0,,0.25,1.65470051765442,0,0.940455734729767,,0,,,0.534377872943878,,6.08364343643188,0,,0.303561210632324,3.04182171821594,0.0641500279307365,0,5,,0,7,,7,0,0,,310.962677001953,8,1,0,0,320.438293457031,0,1,355.858245849609,5
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,653.450317382812,81.4804611206055,225.708770751953,0,7.3284273147583,1,2.5574369430542,4.24264049530029,3.27932834625244,2.91421365737915,0,0,3,0,0,0,1.5,0,0,40.4599990844727,12,0,0,0,0,0,0,0,0,0,0.238225370645523,-0.0544596798717976,0,4.16992521286011,0.0673163533210754,0,0,2.12132024765015,-0.313291847705841,0,0,0,4,2,2.62132024765015,0.181322500109673,0,0,0,0,0.70710676908493,0,48,88,0,0,0.125,0,0,0,0,9,0,0,0,0,1,0,3.92000007629395,0,0,252.039993286133,0,2,0,0,0,8.15077590942383,0.70710676908493,0,4.82412958145142,36,0.125,0,0,0.5,3.20495796203613,0,3.6167619228363,0,0,0,0,1.89259576797485,0,3,0,0,0,0,0,4,0,2,0,97.0651168823242,0,19.9695358276367,0,0,0,602.619079589844,21.9695358276367,0,0.25,0,622.653137207031,0,4,749.134826660156,47.9086036682129
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,1113.06481933594,20.6121978759766,891.785461425781,0,12.1817979812622,1,1.03552746772766,7.45352554321289,1.05181860923767,7.00832557678223,0.793700516223907,1.09878897666931,5.00595092773438,1.39247667789459,0,2,3.30219078063965,0,1,35.5299987792969,21,2.51620221138,1.13288927078247,0.835861206054688,0,0,0.333333343267441,1,0,0,0.481968015432358,-0.246163323521614,0.814325273036957,5,-0.0859520733356476,3.27931785583496,0,3.12545800209045,0.189076900482178,2.30619406700134,0,1,1,0,3.51371598243713,-0.134705349802971,1.88988161087036,0,4.50476217269897,0,1.74740028381348,0,236,468,4,0,0.20412415266037,0,0,0.0833333358168602,0,14.0625,0.492799282073975,0,0.142258897423744,0,1,0,6.07438039779663,0.144337564706802,0.0277777779847383,721.039978027344,1,4.42361116409302,0.0428372696042061,2,0,10.3751459121704,0.956938564777374,0,5.45059251785278,76,0.102062076330185,0,0,0.5,4.22319841384888,0.0756873562932014,2.20563387870789,0,0.0170103460550308,0,0,1.26981544494629,0,3.30917620658875,0,0,0.832979381084442,6.24414920806885,0.288463473320007,1.48550200462341,6,0,0.19760462641716,26.0361614227295,0,19.6121978759766,0,0,0,855.650634765625,29.334680557251,3,0,1,941.813537597656,0.816496610641479,4,1228.58508300781,28.7770557403564
InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,2187.44189453125,27.4951095581055,1679.07763671875,0,15.3635969161987,0.857142865657806,1.04592084884644,10.7751884460449,1.24157202243805,9.14306259155273,3.10267162322998,1.27607667446136,8.00900554656982,0,0,3,6.25913381576538,0,1,45.560001373291,33,5.05553340911865,3.29430818557739,2.38086462020874,0,0,0,0,0,0,0.12542037665844,-0.063168928027153,0,5.45943164825439,0.0261276550590992,1.79623365402222,0,2.90295052528381,-0.0282977726310492,0.846259415149689,0,3,0,0,4.27843523025513,-0.00674645183607936,0,0,5.36507081985474,0,1.07590913772583,0,483,1191,10,0,0,0,0,0.234708055853844,0,16.84375,0.253933906555176,0,0.358413755893707,0,0,0,8.203125,0,0.0741894543170929,1059.0400390625,0,4.30839014053345,0.0870464593172073,0,2,12.1780920028687,0.490812480449677,0.0909090936183929,6.96660995483398,112,0,0.63245552778244,1,0.461538463830948,4.94745016098022,0.0760234966874123,3.52734279632568,1,0,1,0,2.29762434959412,0,17.3592090606689,2,0,1.53420889377594,19.2660350799561,0.822062134742737,0,11,0,0.47557857632637,23.8544330596924,0,25.5781955718994,0,2,0,1435.34948730469,33.7167625427246,1,0,0,1655.52612304688,0,1,2219.69262695312,34.8274803161621
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,160.229598999023,8.71275329589844,32.0823135375977,0,4.99156379699707,1,0.742307484149933,2.80806040763855,0.420848786830902,1.92166829109192,0,0,1.39384686946869,0,0,0,0.288675129413605,0,0,0,4,0,0,0,0,0,0,0,0,0,0.149364098906517,-0.0248940158635378,0,3.58496260643005,-0.0746820494532585,0,0,0.577350258827209,0,0,0,0,2,0,0.288675129413605,0.0248940158635378,0,0,0,0,0.288675129413605,0,29,31,0,0,0,0,0,0,0,6,0,0,0,0,0,0,3.20000004768372,0,0,70.0299987792969,3,3,0,0,0,5.39324426651001,0.327326834201813,0,3.07471776008606,20,0,0,0,0.5,2.14031529426575,0,1.70443499088287,0,0,0,0,0.371153742074966,0,0.5,0,0,0,2,0,0,1,0,0,29.1382598876953,0,10.8552122116089,1,0,0,310.086273193359,12.8069496154785,0,0,0,289.183959960938,0,2,263.730133056641,23.3289813995361
InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,1821.14318847656,25.8277587890625,1631.24694824219,0.333333343267441,15.0791397094727,0.833333313465118,0.956827700138092,10.1858720779419,1.01747334003448,8.66006851196289,0.793700516223907,1.16747057437897,6.61106395721436,0,0,3,5.00257158279419,0,0,,27,4.16076517105103,2.60735750198364,1.81965374946594,0,0,0,0,0,0,0.416333258152008,-0.273611068725586,0.481411129236221,5.39231729507446,0.0496286265552044,5.57715082168579,0,2.10918354988098,0.0724051147699356,1.59398782253265,0,1,3,0,2.78713035583496,-0.117121897637844,0,0,3.64454054832458,0,1.14982986450195,0,377,1004,8,0,0,0,0,0.185395404696465,0,17.3553714752197,0.0833333358168602,0,0.176776692271233,0,0,0,9.20918369293213,0,0.0526229776442051,1605.0400390625,0,5.9504132270813,0.0420931950211525,1,0,12.99001121521,0.67165869474411,0,7.1244912147522,100,0,0.63245552778244,0,0.454545468091965,5.26084232330322,0.0288675129413605,3.32289505004883,2,0,1,0,2.08745241165161,0,15.0166501998901,0,0,1.49697196483612,11.0710687637329,0.818955838680267,0,8,0,0.490683525800705,22.8544330596924,0,23.9936656951904,0,0,0,1293.19116210938,30.0212841033936,3,0,0,1441.10620117188,0,5,1845.3662109375,29.1874694824219
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,533.881530761719,19.8196353912354,474.558898925781,0,13.5270977020264,1,0.396531909704208,7.63895845413208,0.386255383491516,8.18005084991455,0,0.248388692736626,3.65564846992493,0,6,0,2.39472055435181,0,1,32.6699981689453,16,1.39384686946869,1.18459379673004,0.811367690563202,0,0,0,0,0,0,0.571073532104492,-0.34615957736969,0,5.08746290206909,0.136004030704498,0,0,1.99279928207397,0.00148752145469189,0,0,0,6,,2.15552163124084,-0.1936144977808,0,0,1.41644966602325,0,3.32544445991516,0,250,638,0,0,0.70710676908493,0.125,0,0,0,17,0,0,0,0,2,0,7.43801641464233,0,0,512.090026855469,0,12.25,0,0,0,8.81310272216797,0.457040697336197,0,4.85602998733521,76,0.0381801761686802,1,1,0.5,3.47277474403381,0,1.86842572689056,1,0,0,0,1.11748695373535,0,6.12046384811401,0,0,0.577647268772125,0,0.370777666568756,3.65134453773499,4,0,0.178276523947716,27.5067100524902,0,20.736536026001,0,0,0,496.886291503906,35.7211837768555,0,0,0,522.906555175781,0,4,610.826477050781,20.8196353912354
InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,1619.95275878906,20.660737991333,1134.72314453125,0,11.1209554672241,1,1.04035484790802,7.75402021408081,1.51259577274323,7.18517684936523,5.14592981338501,1.74993205070496,6.14791107177734,0,0,5,5.24543619155884,0,2,45.8199996948242,25,4.38310384750366,3.07494831085205,2.45021033287048,0,0,0,0,0,0,0.0652766823768616,0.00701468950137496,0,5,-0.0229604747146368,0,0,2.78042793273926,-0.0154758831486106,0,0,4,1,0,4.23468589782715,-0.00115856621414423,0,0,5.81259679794312,0,1.10549890995026,0.0785674229264259,220,414,7,1,0,0,0,0.37359693646431,0,11.1111106872559,0.358304977416992,0,0.619346439838409,0.0441941730678082,0,0,4.34911251068115,0,0.153896108269691,489.029998779297,0,1.96604943275452,0.218667790293694,0,0,8.51226902008057,0.460265100002289,0,5.11124610900879,88,0,0,0,0.5,3.93248343467712,0.092181496322155,2.98808217048645,0,0,0,0,2.24509572982788,0,9.72837352752686,0,0,1.57348430156708,17.1613941192627,0.917143583297729,0,9,0,0.584113776683807,17.9089260101318,0,19.2731170654297,0,0,0,1014.55444335938,27.7710227966309,0,0.5,0,1227.71899414062,0,0,1790.99194335938,26.660737991333
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,2140.14892578125,29.6532897949219,1607.01538085938,0,11.9911994934082,1,1.05785858631134,8.18154048919678,1.49037802219391,7.57633304595947,10.4148330688477,1.90745329856873,6.79351997375488,0,0,5,5.83452558517456,0,2,60.1599998474121,31,5.05256223678589,3.33814358711243,2.21820974349976,0,0,0,2,0,0,0.267440468072891,-0.0457415208220482,0,5.08746290206909,-0.015983235090971,0,0,3.28457951545715,-0.0367313884198666,0,0,4,0,0,5.63991785049438,-0.139660775661469,0,0,9.08463096618652,0,1.21790635585785,0,224,452,7,0,0,0,0,0.188411757349968,0,12.055401802063,0.425380796194077,0,0.421664476394653,0,0,0,4.59183692932129,0,0.0674590393900871,512.030029296875,0,1.96000003814697,0.114565081894398,0,0,8.93529891967773,0.486962258815765,0,5.26230764389038,94,0,0,0,0.5,4.00885343551636,0.100592233240604,2.94919228553772,0,0,0,0,2.11701822280884,0,6.63059282302856,2,0,1.51151514053345,17.832727432251,0.826553225517273,0,8,0,0.472833603620529,18.9089260101318,1,19.8303699493408,0,0,0,1161.82775878906,29.660737991333,0,0.200000002980232,0,1406.08703613281,0,0,2061.103515625,33.9891052246094
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,220.843841552734,4.66002702713013,72.0808181762695,0,5.98312759399414,0.333333343267441,0.110381416976452,3.78769373893738,0.108120687305927,3.37694931030273,0.5,0.0786290466785431,2.19858479499817,0,0,2,1.73736357688904,0,0,66.2399978637695,7,0.971404492855072,0.451184451580048,0,0,0,0,0,0,0,0.286564260721207,-0.226156368851662,0,4,0.19734400510788,0,0,0.741581618785858,-0.174203112721443,0,0,0,0,0,1.09341299533844,0.0597333461046219,0,0,1.02022004127502,0,0.577350258827209,0,54,61,2,0,0,0,0,0.0833333358168602,0,6.125,0,0,0.16666667163372,0,0,0,2.51999998092651,0,0.0166666675359011,88.0400009155273,0,1.79999995231628,0.01490711979568,0,0,3.94355487823486,0.102456383407116,0.5,1.99824130535126,36,0,0,0,0.25,1.21483957767487,0,0.628162145614624,0,0,2,0,0.33919283747673,0,1,0,0,0.162909939885139,2.14913988113403,0.0372678004205227,0,1,2,0,10.2689142227173,0,9.32892513275146,0,0,0,263.657318115234,12.6848487854004,0,0.25,0,280.227416992188,0,2,330.744384765625,8.66073799133301
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,2138.89282226562,33.0916633605957,1632.7060546875,0,11.9911994934082,0.75,1.05523109436035,8.19837760925293,1.53542292118073,7.47979211807251,11.6217460632324,1.92943596839905,6.85639619827271,0,0,5,6.10073471069336,0,2,54.3699989318848,32,4.9997992515564,3.18302011489868,2.25540161132812,0,0,0,2,0,0,0.322357475757599,-0.0481082163751125,0,5.08746290206909,-0.0163560658693314,0,0,3.34963870048523,-0.108893133699894,0,0,4,0,0,6.15172100067139,-0.117954477667809,0,0,9.69198989868164,0,1.13996183872223,0,211,442,7,0,0,0,0,0.188411757349968,0,12.055401802063,0.4793361723423,0,0.416858673095703,0,0,0,4.59183692932129,0,0.0674590393900871,457.029998779297,0,1.86555624008179,0.11022587865591,0,0,8.80516242980957,0.445618152618408,0,5.20322227478027,94,0,0,0,0.428571432828903,3.90353107452393,0.111964896321297,2.9304678440094,0,0,0,0,2.1268515586853,0,6.74417209625244,2,0,1.47175669670105,16.8907260894775,0.791752457618713,0,8,1,0.462897062301636,19.3234062194824,0,19.9962768554688,0,0,0,1130.69506835938,29.9925518035889,0,0.646330416202545,0,1375.77209472656,0,0,2025.474609375,35.6530113220215
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,128.393676757812,5.90347480773926,76.0479736328125,0,4.8284273147583,0.666666686534882,0,2.91421365737915,0,1.70710682868958,0,0,0.95710676908493,0,0,0,0.5,0,0,0,3,0.25,0,0,0,0,0,0,0,0,0.0981695801019669,-0.0503204874694347,0,3.58496260643005,-3.27980269503314e-05,0,0,0,0.0264205373823643,0,0,0,2,0,0,-0.0490519925951958,0,0,0,0,0,0,38,35,0,0,0,0,0,0,0,6,0,0,0,0,0,0,5,0,0,91.0199966430664,2,5.33333349227905,0,0,2,4.83670091629028,0,0,2.7533974647522,18,0,0,0,0.400000005960464,1.39722466468811,0,0.701189160346985,0,0,0,0,0.377964466810226,0,3.96540641784668,2,0,0.214285716414452,0,0,0,0,0,0,21.4255065917969,0,8.90347480773926,0,0,0,264.469085693359,7.90347480773926,0,0,0,232.870346069336,0,2,181.012573242188,6.90347480773926
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,100.654312133789,2.66418385505676,39.8707580566406,0,5.11288404464722,1,0.106345199048519,3.4318516254425,0.100116394460201,2.55873084068298,0,0.0185185186564922,2.05209517478943,0,0,1,1.41861128807068,0,1,30.2099990844727,4,0.492799282073975,0.20412415266037,0,0,0,0,0,0,0,0.315179973840714,-0.123790875077248,0,3.80735492706299,-0.113162949681282,0,0,0.492799282073975,0.13036136329174,0,0,0,0,0,0.594861328601837,-0.0509975180029869,0,0,0.20412415266037,0,0.20412415266037,0.144337564706802,44,43,3,0,0,0,0,0.102062076330185,0,5.14285707473755,0,0,0.102062076330185,0.039283711463213,0,0,2.34375,0,0.0226804614067078,79.0199966430664,0,1.1851851940155,0.00925925932824612,0,1,3.62589764595032,0.0680413842201233,0,1.91954565048218,30,0,0,0,0.5,1.13327074050903,0,0.659336924552917,0,0,0,0,0.358319312334061,0,3.30192732810974,0,1,0.084078885614872,2.82842707633972,0.0185185186564922,0,3,0,0,8.54893779754639,0,7.99627590179443,0,0,0,216.849029541016,9.32836818695068,0,0,1,229.107192993164,0.333333343267441,1,260.798461914062,5.10656118392944
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%29,1149.09899902344,27.8153190612793,1116.689453125,0,13.1209554672241,0.800000011920929,0.611194312572479,8.5753870010376,0.706646740436554,7.87128496170044,4.11402320861816,0.619822919368744,5.99172973632812,0,0,3,4.71259737014771,0,2,116.180000305176,22,3.03443813323975,2.0730562210083,1.26126754283905,0,0,0.200000002980232,2,0.142857149243355,0,0.514703989028931,-0.246210396289825,0,5.16992521286011,-0.0121598290279508,0,1,2.81996774673462,0.0113497218117118,0,0,0,0,,3.73039531707764,-0.0880708992481232,0,0,4.50892114639282,0,1.34020686149597,0.262188702821732,270,630,5,1,0,0,0,0.234708055853844,1,14.4099721908569,0.370790809392929,0,0.339345902204514,0.0733043998479843,0,0,6.43787002563477,0,0.0544982254505157,423.070007324219,0,3.75,0.0521887913346291,0,1,8.99152183532715,0.345009863376617,0,4.8538122177124,90,0,0,0,0.444444447755814,3.31703281402588,0.0419318825006485,2.12089276313782,0,0,0,0,1.34816884994507,0,4.75505018234253,1,2,0.670200765132904,10.751633644104,0.358190029859543,0,6,1,0.177748247981071,22.592321395874,0,22.0997619628906,0,0,0,885.028503417969,31.2025985717773,0,0.595275402069092,1,1019.95385742188,1.26253235340118,2,1369.98657226562,26.5383224487305
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%29,1430.97229003906,29.1673641204834,1107.89123535156,0,12.5769853591919,0.800000011920929,1.15856325626373,8.04091262817383,1.46273601055145,7.34548091888428,5.9316611289978,1.59013366699219,6.39535140991211,0,0,0,5.02612113952637,0,0,141.300003051758,27,3.58379697799683,2.41229176521301,1.35123538970947,0,1,0,1,0.25,0,0.764472544193268,-0.429035246372223,0,5.08746290206909,0.161953657865524,0,0,3.43322372436523,-0.234380409121513,0,0,0,2,0,5.33153676986694,0.157591789960861,0,0,7.08817863464355,0,1.34810972213745,0.0785674229264259,240,496,0,0,0,0,0,0.326092690229416,1,13.4320983886719,0.437684178352356,0,0.601661562919617,0.0453609228134155,0,2,5.32544374465942,0,0.115754850208759,884.090026855469,0,2.55999994277954,0.145443856716156,1,0,8.94528102874756,0.55485999584198,0.5,5.19533109664917,88,0,1,0,0.444444447755814,3.9709734916687,0.111196331679821,2.87000226974487,1,0,0,0,1.90305685997009,0,0.200000002980232,0,0,1.16443407535553,4.27112150192261,0.610032260417938,0,3,4,0.29176852107048,22.3122978210449,0,21.3220348358154,5,0,0,907.697875976562,32.283260345459,0,1.24381601810455,0,1070.31323242188,1.24080646038055,2,1516.79711914062,35.1358375549316
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%29,1306.734375,22.6650505065918,1036.8095703125,0,11.5436058044434,1,0.784009456634521,7.70270872116089,0.959335803985596,6.76628255844116,2.18224716186523,0.891325294971466,5.58511114120483,0,0,4,4.19562721252441,0,2,125,21,2.9540581703186,2.15935635566711,1.43055689334869,0,1.15470051765442,0,0,0.111111111938953,0,0.180017560720444,-0.0889593437314034,0,5,0.0293857157230377,0,0,2.42793583869934,-0.0146749820560217,0,0,1,0,0,3.05008983612061,0.00240261084400117,0,0,3.25661945343018,0,1.03745746612549,0.117851130664349,252,472,5,1,0,0,0,0.234708055853844,0,12.4567470550537,0.25,0,0.323895931243896,0.079056940972805,0,1,5.55765581130981,0,0.106834717094898,385.070007324219,0,3.02972650527954,0.114541046321392,0,0,8.89976978302002,0.396617084741592,0.5,5.25416564941406,80,0,0.288675129413605,0,0.5,3.84432291984558,0.0339391753077507,2.77505731582642,0,0,1,0,1.85767018795013,0,4.25141477584839,0,0,1.09794175624847,9.28654956817627,0.638539612293243,0,6,0,0.343377232551575,25.1166439056396,1,22.4712314605713,0,0,1,1015.02001953125,31.5262813568115,0,0.5,0,1167.0078125,0,1,1560.53942871094,27.4687175750732
InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,1078.58239746094,29.5326690673828,933.749084472656,0.908560276031494,12.2925291061401,1,0.897907674312592,7.52327442169189,1.03401839733124,6.42602014541626,2.38110160827637,1.1243269443512,5.63028907775879,0,0,2,3.88811731338501,0,3,100.230003356934,24,2.60127210617065,1.55459427833557,0.682538628578186,0,0,0,1,0,2,0.419948488473892,-0.250089645385742,0.56462162733078,5,0.109493851661682,0.877205312252045,0,3.12885117530823,-0.0859729424118996,3.22147059440613,0,0,0,0,4.68413591384888,0.0367477238178253,0,0,6.26792860031128,1,1.14675068855286,0.0962250456213951,187,421,1,0,0,0,0,0.207336157560349,0,14.0625,0.420386165380478,0,0.325655966997147,0.0288675129413605,0,0,6.07438039779663,0,0.0562112145125866,436.089996337891,0,3.02972650527954,0.0648296475410461,0,0,8.98537635803223,0.480644702911377,0.669432938098907,4.22173833847046,76,0,3.39886260032654,2,0.5,3.04335379600525,0.0964345037937164,1.96569979190826,2,0,2,0,1.13023793697357,0,0,0,0,0.646970212459564,1.31037068367004,0.263622552156448,0,1,0,0.0735262185335159,20.4833354949951,0,19.6546669006348,0,0,0,713.411926269531,26.2081336975098,3,0.520020961761475,1,820.682678222656,0,1,1131.60314941406,29.5089302062988
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,310.168304443359,22.2203903198242,243.106704711914,0,8.90577697753906,1,0.504617691040039,5.03782272338867,0.386088639497757,4.45028877258301,0,0.272350877523422,3.03234791755676,0,0,0,1.24069023132324,0,1,54.5699996948242,12,0.901047587394714,0.40824830532074,0,0,0,1.5,1,0,0,0.62253075838089,-0.606948912143707,0.25,4.45943164825439,0.545852959156036,0.5,0,2.12078189849854,-0.253500878810883,0.400000005960464,0,0,0,0,1.92951393127441,-0.153742998838425,0,0,1.3216780424118,0,1.33502495288849,0,94,168,0,0,0.176776692271233,0,0,0,0,11,0,0,0,0,0,0,4.79289960861206,0,0,179.070007324219,2,4.44444465637207,0,3,1,7.6492862701416,0.553819298744202,0,3.57076072692871,46,0.0186432246118784,0,0,0.5,2.79270768165588,0,1.21125984191895,0,0,0,0,0.517270445823669,0,0,0,0,0.284269422292709,1,0.146458253264427,0,0,0,0,35.1737976074219,0,24.6407566070557,0,0,0,341.682891845703,34.3316535949707,2,0,2,340.519897460938,1.5,0,375.244720458984,22.4316387176514
InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,3986.35327148438,35.328369140625,3019.96655273438,0,14.8280630111694,1,4.98863506317139,9.9491605758667,8.20141792297363,10.0593738555908,5.02609777450562,11.168438911438,9.40202808380127,5.28213405609131,0,0,7.73521757125854,0,1,37.2999992370605,44,6.53445720672607,4.87597322463989,3.67226314544678,0,0,0,2,0,0,0.201166540384293,-0.0481378734111786,0.16666667163372,5.39231729507446,-0.05238301679492,4.76332139968872,1,6.45369958877563,0.00141182879451662,3.49827003479004,0,3,8,0,10.4766407012939,0.0124663915485144,1.78885436058044,0,14.9557294845581,0,2.39445400238037,0.0833333358168602,349,802,0,0,0.235702261328697,0.25,0,0.428855359554291,0,14.5833330154419,1.08504247665405,0,0.974374115467072,0.0721687823534012,2,0,4.74687719345093,0.23848395049572,0.327493518590927,2284.02001953125,0,1.92627823352814,0.701946496963501,0,1,13.3990678787231,1.92971622943878,0,8.85871887207031,126,0.20412415266037,0,0,0.5,8.57398891448975,0.758997678756714,7.78690433502197,0,0.154462784528732,0,0,6.41274881362915,0,10.5026302337646,2,0,5.09541463851929,19.4902648925781,3.68565773963928,6.72457647323608,9,1,2.63753008842468,22.5489387512207,0,24.6641845703125,4,0,0,1894.33947753906,40.328369140625,2,0.100000001490116,0,2376.10424804688,0,2,3779.72119140625,45.9925537109375
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,2520.91015625,51.1818656921387,1869.2861328125,0,12.5769853591919,1,2.45212435722351,8.01974487304688,2.89048099517822,7.36788129806519,9.33325862884521,3.57990097999573,6.67738246917725,0,0,7,4.72052145004272,0,0,0,29,3.54300498962402,2.27921915054321,1.38600671291351,0,0,0,0,0,0,0.226103037595749,-0.0364360585808754,0,5.08746290206909,-0.109084829688072,0,0,3.80681467056274,0.0424018688499928,0,0,2,0,0,5.32990312576294,0.011349018663168,0,0,7.59777164459229,0,1.32092034816742,0,220,484,5,0,0,0,0,0.12359693646431,0,13.4320983886719,0.595967054367065,0,0.374108165502548,0,0,0,5.32544374465942,0,0.0448895953595638,257.049987792969,5,2.55999994277954,0.147867605090141,0,0,12.0562181472778,0.89687442779541,0,6.48943424224854,88,0,0,0,0.5,5.27258253097534,0.368599057197571,4.38945341110229,0,0,0,0,2.48529291152954,0,3.83851957321167,0,0,1.57658743858337,12.614465713501,0.923287570476532,0,10,0,0.493792295455933,55.5637664794922,0,27.7586860656738,0,0,0,1508.69165039062,45.5173721313477,0,0,0,1767.8701171875,0,0,2472.03686523438,75.5591125488281
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,558.152465820312,15.2093982696533,429.277130126953,0,9.13782787322998,1,0.464261829853058,5.57538747787476,0.732688903808594,5.41302490234375,2.38110160827637,0.645101487636566,3.0808801651001,0,0,0,2.97274971008301,0,1,44.7599983215332,13,1.64266431331635,1.33633148670197,0.291257828474045,0,0,1.19055080413818,1,0,0,0.582213878631592,-0.398548871278763,0.57235711812973,4.58496236801147,0.249255999922752,0.944940805435181,0,1.25592231750488,-0.252439826726913,4.44007921218872,0,0,1,0,2.40841889381409,0.194190248847008,0,0,2.43677186965942,0,1.18972265720367,0,114,202,0,0,0,0,0,0.0680413842201233,0,10.0833330154419,0,0,0.184195280075073,0,0,0,4.296875,0,0.0226804614067078,544.039978027344,0,3.515625,0.0546201802790165,3,0,7.57215070724487,0.414266437292099,0,4.05795669555664,56,0,0,0,0.5,2.92510581016541,0,1.58915197849274,0,0,0,0,1.2160941362381,0,0,0,0,0.584344267845154,2.30940103530884,0.368961304426193,0,2,0,0.0523368380963802,15.0978765487671,0,14.3246440887451,3,0,0,479.616424560547,20.9801425933838,3,0,1,520.124084472656,0.825481832027435,5,660.572082519531,14.9925518035889
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,2009.95568847656,24.7170867919922,1524.81896972656,0,11.2840929031372,0.75,1.43851470947266,7.68154048919678,2.09641933441162,7.23468542098999,10.8793230056763,2.83179235458374,6.5051121711731,0,0,2,5.64928913116455,0,0,,28,4.66413497924805,3.25181150436401,2.19213104248047,0,0.70710676908493,0,1,0,1,0.143544092774391,-0.0643381029367447,0.200000002980232,5,0.00645152665674686,1.53652906417847,0,3.29127097129822,-0.063233807682991,5.373779296875,0,3,0,0,5.60223436355591,0.0647164136171341,0,0,8.64026355743408,0,1.21379792690277,0.0785674229264259,193,380,4,0,0,0,0,0.33052721619606,1,11.1111106872559,0.451980829238892,0,0.722711324691772,0.0279508493840694,0,1,4.03292179107666,0,0.113160833716393,784.030029296875,0,1.67521369457245,0.2210763245821,0,0,9.41131496429443,0.634280920028687,0.25,5.58396482467651,90,0,0,0,0.428571432828903,4.42925643920898,0.162544772028923,3.35926699638367,0,0,1,0,2.47915768623352,0,3.96540641784668,0,0,1.80230224132538,8.77423095703125,0.983757078647614,0,7,0,0.539416193962097,17.079963684082,0,18.8309268951416,2,2,0,1137.61071777344,28.6894702911377,2,0,1,1380.55249023438,0,2,2064.66748046875,29.8280372619629
InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0,0,0,0,3.5773503780365,1,0,1.73205077648163,0,1.73205077648163,0,0,0,0,0,0,0,0,0,88.6699981689453,0,0,0,0,0.5,0,0,1,0,0,0.0638763979077339,-0.043231438845396,0,3,0.0112932361662388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.577350258827209,0,9,9,0,0,0,0,0,0,1,4,0,0,0,0,0,0,1.33333337306976,0,0,37.0299987792969,0,,0,0,0,2.91899108886719,0.193649172782898,0,1.20949554443359,12,0,0,0,0.5,0.867046117782593,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.847728729248,1,5.00215578079224,0,0,0,154.223831176758,7.58691644668579,0,0,0,128.027679443359,0,0,97.3420104980469,0
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,283.624114990234,7.99655437469482,211.265029907227,0,7.11288404464722,1,0.182246178388596,4.34606504440308,0.249156385660172,2.85162401199341,0,0.157735019922256,1.9711971282959,0,0,0,1.3690824508667,0,1,32.6699981689453,8,0.696923434734344,0.144337564706802,0,0,0,0,0,0,0,0.058386106044054,-0.0322722084820271,0.16666667163372,4.16992521286011,0.0289655271917582,3.18108296394348,0,0.492799282073975,-0.021219402551651,0,0,0,4,,0.679412364959717,-0.00431462144479156,0,0,0.492799282073975,0,0.20412415266037,0,70,102,0,0,0,0,0,0,0,9,0,0,0,0,0,0,6.125,0,0,412.029998779297,,4.5,0,0,0,6.13110256195068,0.100000001490116,0,3.42924332618713,32,0,1,1,0.5,2.03531265258789,0,1.07891142368317,1,0,0,0,0.709680795669556,0,2.94168281555176,0,0,0.305256456136703,0,0.111803397536278,0,2,0,0,10.4944448471069,0,9.24582481384277,0,0,0,332.353576660156,9.21820735931396,2,0,0,321.807281494141,0,4,320.166931152344,9.32892513275146
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,1059.92199707031,23.7369327545166,979.227478027344,0.0909090936183929,14.5351696014404,0.857142865657806,0.579329073429108,9.54171371459961,0.566222429275513,8.77682495117188,1.67667174339294,0.466391086578369,6.30985593795776,0,0,2,4.72464942932129,0,2,,22,3.35837769508362,2.2778594493866,1.40636730194092,0,0,0.200000002980232,1,0,0,0.629872679710388,-0.470638960599899,0.5,5.32192802429199,0.238883510231972,1.5201199054718,0,2.52706789970398,-0.094540148973465,1.14585161209106,0,0,1,0,2.96062827110291,-0.0016165025299415,0,0,3.2269389629364,0,1.5206207036972,0.235702261328697,416,994,2,1,0,0,0,0.318041384220123,0,16.3718814849854,0.16666667163372,0,0.419897556304932,0.0634834766387939,0,2,7.85204076766968,0,0.0650428757071495,916.090026855469,0,5.37890625,0.0592920705676079,1,2,11.06849193573,0.587926506996155,1.65096366405487,5.84202003479004,98,0,1.15010142326355,1,0.461538463830948,4.28437471389771,0.00878410506993532,2.28494334220886,1,0,0,0,1.39404094219208,0,3.02566862106323,2,1,0.774913728237152,7.10510301589966,0.418258160352707,0,3,0,0.229227945208549,24.8978157043457,0,25.1247692108154,1,0,0,948.643920898438,34.3656005859375,2,0.5,0,1058.93017578125,0.816496610641479,2,1366.640625,27.0650539398193
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,74.689338684082,8.71275329589844,28.1061096191406,0,4.12132024765015,1,0,2.41421365737915,0,1.35355341434479,0,0,0.70710676908493,0,0,0,0.353553384542465,0,0,0,2,0,0,0,0,0,0,0,0,0,0.0772592276334763,-0.0332078598439693,0,3.32192802429199,0.0113530382514,0,0,0,-0.0365978591144085,0,0,0,1,0,0,0.0198230687528849,0,0,0,0,0,0,24,20,0,0,0,0,0,0,0,5,0,0,0,0,0,0,4,0,0,44.0200004577637,2,4,0,0,2,4.12959432601929,0,0,2.19801902770996,14,0,0,0,0.5,1.0765768289566,0,0.534522473812103,0,0,0,0,0.303045749664307,0,2.38110160827637,1,0,0,0,0,0,0,0,0,20.4255065917969,0,7.90347480773926,0,0,0,206.063125610352,6.90347480773926,0,0,1,174.897933959961,0,1,125.042137145996,5.90347480773926
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,70.2119369506836,2.33209204673767,38.9798126220703,0,4.99156379699707,1,0.0481125228106976,2.77005553245544,0.0340206921100616,2.18252205848694,0,0,0.866025388240814,0,0,0,0.577350258827209,0,1,26.2999992370605,3,0,0,0,0,0,0,1,0,0,0.249892115592957,-0.149724051356316,0.25,3.58496260643005,0.0409824810922146,1.15470051765442,0,0.288675129413605,-0.0115832202136517,1.15470051765442,0,0,0,0,0.288675129413605,-0.00462126126512885,0,0,0,0,0.40824830532074,0,31,32,0,0,0,0,0,0,0,6,0,0,0,0,0,0,3.20000004768372,0,0,91.0199966430664,0,5.33333349227905,0,1,1,3.60095357894897,0.0833333358168602,0,1.55219888687134,20,0,0,0,0.5,0.776099443435669,0,0.249296993017197,0,0,0,0,0.117354027926922,0,0,0,0,0,0.5,0,0,0,0,0,7.54893827438354,0,5.99627590179443,0,0,0,146.111511230469,6.77074480056763,1,0,3,129.773406982422,0.5,1,118.43172454834,3.33209204673767
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,699.80517578125,6.33237028121948,288.913543701172,0,7.72361469268799,0.666666686534882,1.01162731647491,4.60906076431274,0.882540822029114,4.380539894104,3.30192732810974,1.17420744895935,3.42994904518127,0,0,4,2.10210156440735,0,0,26.0200004577637,13,1.57683420181274,0.601579308509827,0.111111111938953,0,0,0,0,0,0,0.0269169583916664,-0.0087634464725852,0.766309440135956,4.32192802429199,-0.00417235027998686,2.44948983192444,0,2.15380668640137,-0.0005054249195382,5.42161178588867,0,3,0,0,2.17273211479187,-1.71348910953384e-05,0,0,3.37359476089478,0,0.942809045314789,0,80,111,2,0,0,0,0,0.0555555559694767,0,8.10000038146973,0.333333343267441,0,0.222222223877907,0,0,0,2.93877553939819,0,0.020833333954215,439.010009765625,0,1.75,0.0745281279087067,0,0,6.73205089569092,0.516346037387848,0,3.44337558746338,48,0,0,0,0.400000005960464,2.79305505752563,0.131445854902267,1.88237142562866,0,0,0,0,0.982852399349213,0,0.333333343267441,0,0,0.630813658237457,5.65685415267944,0.205973982810974,0,3,0,0.0328614637255669,10.3599882125854,1,10.1661853790283,0,0,0,575.280090332031,14.3323707580566,3,0,0,632.276123046875,0,3,832.702697753906,13.498556137085
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,32.9785003662109,0,0,0,3.69867062568665,0.5,0.0527046285569668,2.4318516254425,0,1.85162401199341,0,0,0.985598564147949,0,0,0,0.40824830532074,0,0,32.7599983215332,2,0,0,0,0,0,0,0,0,0,0.277053087949753,-0.100388512015343,0,3.32192802429199,-0.0761098116636276,0,0,0.20412415266037,0.0379717871546745,0,0.288675129413605,0,2,0,0,0,0,0.20412415266037,0,0,0.20412415266037,0,25,17,0,0,0,0,0.16666667163372,0,0,3.20000004768372,0,0.117851130664349,0,0,0,0,1,0,0,101.019996643066,0,0.639999985694885,0,1,0,2.84702563285828,0.117851130664349,0,1.65710175037384,22,0,0,0,0.333333343267441,1.13791596889496,0,0.439337313175201,0,0,0,0,0.105409257113934,0,0.5,0,0,0,2,0,0,1,1,0,6.54893827438354,0,5.99627590179443,1,0,0,108.833946228027,3.66418385505676,0,0,0,114.96305847168,0.333333343267441,2,65.0820922851562,3.10656094551086
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%2C1H3,2088.39868164062,23.6647415161133,1584.32751464844,0,11.1209554672241,0.75,1.10366296768188,7.80886173248291,1.78581929206848,6.93020248413086,5.29611921310425,2.25187015533447,6.21336984634399,0,0,1,5.64660453796387,0,0,,27,4.87830018997192,3.37217712402344,2.42337965965271,0,0,0,0,0.200000002980232,1,0.116144903004169,-0.0535043142735958,0,5,-0.00872359797358513,2.02218580245972,0,2.62204074859619,0.00146107107866555,1.29320466518402,0,2,1,0,4.89045429229736,-0.0230196751654148,0,0,7.40815782546997,1,0.969088971614838,0.0641500279307365,190,385,7,0,0,0,0,0.378179311752319,0,11.1111106872559,0.277777791023254,0,0.731359124183655,0.0279508493840694,0,0,4.34911251068115,0,0.136147990822792,784.02001953125,0,1.76454293727875,0.220315843820572,0,0,9.27312278747559,0.448718994855881,0,5.57460737228394,88,0,0,0,0.428571432828903,4.03799438476562,0.103744678199291,3.11265015602112,0,0,1,0,2.41198134422302,0,8.96037006378174,0,0,1.72691679000854,16.0852966308594,0.989876449108124,0,10,0,0.592015862464905,16.7199764251709,1,18.6647415161133,0,4,0,1193.11608886719,27.1632976531982,1,0,0,1444.09790039062,0,2,2139.73315429688,27.9971122741699
InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,1906.63305664062,43.3934097290039,1956.27709960938,0.25,15.5791397094727,0.800000011920929,1.23535287380219,10.5662984848022,1.73993182182312,9.86524486541748,1.65096366405487,1.78562211990356,7.78614473342896,1.5,2,3,6.83472537994385,0,0,81.6500015258789,30,4.08220100402832,3.17876505851746,1.96817409992218,0,0,0,0,0,6,0.591589868068695,-0.274398535490036,0,5.45943164825439,-0.00963092409074306,0,0,3.54271817207336,-0.0471666343510151,0,0,2,2,0,6.48503160476685,0.0278214327991009,0,0,8.03734683990479,2,1.85306262969971,0.288675129413605,341,1000,7,0,0.144337564706802,0,0,0.272165536880493,0,16.84375,0.308925569057465,0,0.272165536880493,0.0596284791827202,1,0,7.2664361000061,0.0589255653321743,0.0662199631333351,834.090026855469,0,4.11033010482788,0.0512948073446751,0,0,11.3420896530151,0.747933924198151,1.30587530136108,6.39475870132446,116,0.0559016987681389,2.87443280220032,0,0.444444447755814,4.84187459945679,0.0974764600396156,3.2127799987793,0,0.0161374304443598,6,0,2.25196552276611,0,8.80267429351807,0,0,1.27211833000183,8.40223407745361,0.757839739322662,3.7579391002655,5,1,0.407078683376312,27.9384860992432,0,27.8774909973145,0,0,0,1217.32922363281,40.0928497314453,0,0,0,1440.61437988281,0,2,2038.50891113281,36.0095252990723
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,2578.22412109375,53.2008895874023,2272.59008789062,0,17.8111896514893,1,1.75221383571625,12.0797185897827,2.43548846244812,10.6500368118286,8.46354866027832,2.45727324485779,9.04504299163818,0,0,3,7.21736097335815,0,1,59.9199981689453,37,5.20992040634155,3.62571668624878,2.42630624771118,0,0,0.333333343267441,2,0,0,0.715682983398438,-0.315330684185028,0,5.64385604858398,-0.169169694185257,1.52930331230164,0,3.80492401123047,0.275999039411545,1.52181828022003,0,1,6,0,5.63974189758301,-0.284305781126022,0,0,7.31143283843994,0,1.54731369018555,0.144337564706802,506,1567,3,0,0,0,0,0.23814482986927,0,19.7530860900879,0.393634557723999,0,0.378629595041275,0.144337564706802,0,1,9.27392292022705,0,0.124648496508598,1801.06994628906,2,5.04166650772095,0.174257785081863,2,0,15.6464872360229,0.902124762535095,0.25,9.41832828521729,128,0,0,1,0.5,7.37874698638916,0.148626267910004,5.28177499771118,0,0,0,0,3.83609008789062,0,7.87924528121948,1,0,1.99297702312469,17.9404563903809,1.20165264606476,0,12,0,0.592748403549194,43.4688911437988,0,33.2286758422852,3,0,0,1696.92907714844,48.5159873962402,1,0,1,1962.47912597656,0.365148365497589,2,2656.654296875,55.266788482666
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%29,552.426818847656,16.5437164306641,474.623565673828,0,9.84493541717529,0.75,0.381218194961548,6.10906076431274,0.35818737745285,5.57005214691162,2.38110160827637,0.252752721309662,3.68898367881775,0,0,2,2.84900808334351,0,1,96.8300018310547,14,1.74382984638214,1.07013893127441,0.634585499763489,0,1.01626551151276,0,1,0.16666667163372,2,0.41605669260025,-0.17573007941246,0.5,4.70043992996216,-0.0160318668931723,0.333333343267441,0,1.72744655609131,-0.118189662694931,1.21644043922424,0,0,0,0,2.33629703521729,0.0720535889267921,0,0,2.44317555427551,0,1.04433107376099,0.117851130664349,143,262,1,0,0,0,0,0.151374712586403,0,11.0769233703613,0.20412415266037,0,0.243120849132538,0.0288675129413605,0,0,5.02422142028809,0,0.0273437015712261,328.070007324219,0,3.32409977912903,0.0264543648809195,0,0,7.29901695251465,0.364827275276184,2.62074136734009,3.47444462776184,60,0,1.59054148197174,2,0.428571432828903,2.44678974151611,0.024356497451663,1.13037884235382,1,0,2,0,0.638964712619781,0,0,0,0,0.281494855880737,1.31037068367004,0.133865252137184,0,1,0,0.058326356112957,15.9343976974487,1,15.3815498352051,0,0,0,511.689910888672,20.2950038909912,2,0,1,557.115173339844,0,1,703.668090820312,17.2950038909912
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,1125.32653808594,12.3323707580566,773.603576660156,0,10.6733617782593,1,0.612238883972168,7.23718357086182,0.662076830863953,6.48749780654907,1.53261888027191,0.765955209732056,4.93752384185791,0,0,4,3.60103964805603,0,0,52.0400009155273,18,3.21497464179993,1.65425360202789,1.06531405448914,0.100000001490116,0,0,0,0,0,0.0539545640349388,-0.0173184778541327,0,4.90689039230347,-0.00894443225115538,0,0,1.62954914569855,-0.000685986073222011,0,0,2,1,0,1.96420383453369,-9.46119689615443e-06,0,0,2.76322031021118,0,0.985598564147949,0,240,404,8,0,0,0,0,0.16666667163372,0,11.484375,0,0,0.284517794847488,0,0,0,5.36507940292358,0,0.0555555559694767,690.02001953125,0,3.5,0.0713587254285812,0,0,8.48060989379883,0.428152352571487,0,4.92719125747681,74,0,0,0,0.5,3.65994000434875,0,2.36768674850464,0,0,0,0,1.50667929649353,0,11.8767204284668,0,0,1.10662662982941,14.3116302490234,0.493450403213501,0,11,0,0.27498596906662,15.7199764251709,2,16.3323707580566,0,0,0,912.585571289062,21.6647415161133,0,0,0,1017.81768798828,0,0,1303.4326171875,18.6647415161133
InChI%3D1S%2FC20H24O2%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%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,3939.37255859375,37.328369140625,3001.29565429688,0,15.5351696014404,0.833333313465118,4.29852485656738,10.4831123352051,7.0228099822998,10.2627420425415,6.63197565078735,9.25261974334717,9.77254295349121,3.32753610610962,0,3,8.03020572662354,0,0,40.4599990844727,46,6.55419063568115,5.0547513961792,3.95161271095276,0,0,0,0,0,0,0.158922791481018,-0.0552764795720577,0.25,5.45943164825439,-0.0211416985839605,4.58493947982788,0,6.61532211303711,-0.00275051104836166,2.30957436561584,0,6,6,0,10.8521718978882,-0.000218115179450251,2.14913988113403,0,14.6849966049194,0,2.3372950553894,0.0721687823534012,399,941,3,0,0.227062076330185,1,0,0.459775775671005,0,15.5232000350952,1.22124040126801,0,1.06862235069275,0.0721687823534012,2,0,5.25,0.448623448610306,0.347061187028885,1939.02001953125,0,2.11111116409302,0.712453961372375,0,0,13.1785202026367,1.56142044067383,0,8.50334453582764,130,0.141590550541878,0,0,0.454545468091965,7.79806137084961,0.726252615451813,7.10047435760498,0,0.199757739901543,0,0,5.82190704345703,0,12.3649597167969,0,0,4.50700235366821,21.3989067077637,3.24103736877441,6.78693008422852,10,2,2.38859844207764,23.5489387512207,0,25.6641845703125,3,0,0,1874.59851074219,41.6604614257812,1,0.100000001490116,0,2345.3486328125,0,1,3711.65356445312,48.3246421813965
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,212.722015380859,3.83036923408508,67.0353469848633,0,5.81999111175537,0.666666686534882,0.0977283865213394,3.9318516254425,0.0966604053974152,2.91228413581848,0,0.0719123482704163,2.30209517478943,0,0,0,1.59538793563843,0,1,41.9000015258789,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,0,0.147481873631477,-0.055682860314846,0,4,-0.0484479926526546,0,0,0.492799282073975,0.0549362823367119,0,0,0,2,0,0.594861328601837,-0.0238798297941685,0,0,0.492799282073975,0,0.20412415266037,0,60,64,0,0,0,0,0,0.102062076330185,0,6.125,0,0,0.0721687823534012,0,0,0,3.11111116409302,0,0.0304290316998959,140.039993286133,0,1.79999995231628,0.0136082759127021,1,2,4.27983808517456,0.0577350258827209,0,2.31988120079041,34,0,1,1,0.400000005960464,1.38356494903564,0,0.839112281799316,1,0,0,0,0.471429884433746,0,3.96540641784668,2,0,0.268005818128586,0,0.0486815720796585,0,0,0,0.0111111113801599,10.2689142227173,0,9.96519756317139,0,0,0,265.990264892578,11.2696714401245,0,0,0,278.521118164062,0.333333343267441,2,310.947265625,8.9372091293335
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%2C4-5H2,1629.07995605469,23.4911079406738,1168.42150878906,0,10.4138488769531,1,1.08164691925049,7.2708568572998,1.71307837963104,6.75483989715576,6.08364343643188,2.01303863525391,5.88070917129517,0,0,3,5.32672452926636,0,2,45.8199996948242,25,4.28990125656128,3.15757918357849,2.24770522117615,0,0,0,0,0,0,0.0651353448629379,0.00671140290796757,0,4.90689039230347,-0.0227158647030592,0,0,2.71277952194214,-0.0147821689024568,0,0,4,2,0,4.74967050552368,-0.00170429155696183,0,0,6.65723514556885,0,1.04994332790375,0.0962250456213951,164,317,5,1,0,0,0,0.315235257148743,0,10.1730108261108,0.348110347986221,0,0.563661098480225,0.0625,0,0,3.78559994697571,0,0.148308381438255,466.029998779297,0,1.55555558204651,0.219811335206032,0,0,8.06467533111572,0.440610438585281,0,4.95056247711182,84,0,0,0,0.5,3.84061884880066,0.0984654203057289,3.05057907104492,0,0,0,0,2.39064002037048,0,7.91333341598511,0,0,1.63413548469543,15.7143325805664,0.999377191066742,0,8,0,0.612310349941254,16.9089260101318,0,18.2731170654297,0,2,0,967.853759765625,26.7710227966309,0,0.5,0,1185.08459472656,0,0,1754.79528808594,26.8269233703613
InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1162.16528320312,20.3254795074463,921.910705566406,0,10.5102252960205,1,0.449217319488525,7.41501474380493,0.605874180793762,5.86828327178955,0.5,0.635085582733154,4.98206186294556,0,0,2,4.17620515823364,0,1,32.6699981689453,20,3.17931270599365,1.574538230896,1.08278274536133,0,0,0,0,0,0,0.0536609962582588,-0.025923378765583,0,4.90689039230347,0.0211962684988976,0,0,1.42053985595703,-0.0140678444877267,0,0,0,0,0,2.54259777069092,-0.00748595502227545,0,0,3.22885179519653,0,0.469416111707687,0,194,364,10,0,0,0,0,0.20412415266037,0,11.484375,0.136082768440247,0,0.117851130664349,0,0,0,5.91499996185303,0,0.0641500279307365,466.029998779297,0,2.98224854469299,0.0286887660622597,0,0,8.07617855072021,0.199071198701859,0,4.6511549949646,72,0,1,1,0.5,3.06455135345459,0.0333333350718021,2.08317589759827,1,0,0,0,1.38174486160278,0,13.9952611923218,0,0,0.873893022537231,8.07939052581787,0.332010537385941,0,12,0,0.187248215079308,16.4944458007812,0,17.2458248138428,0,0,0,844.418395996094,21.5505771636963,0,0,0,954.659423828125,0,0,1222.12902832031,21.9936656951904
InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,42.8644485473633,0,0,0,4.28445720672607,0.5,0.0456435456871986,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,0,44.0800018310547,2,0,0,0,0,0,0,1,0,0,0.0985980704426765,-0.054764349013567,0,3.32192802429199,0.00663221720606089,1,0,0.40824830532074,-0.00116690469440073,0.5,0,0,0,0,0,0,0,0,0,0,0.40824830532074,0,19,18,0,0,0,0,0,0,1,5,0,0,0,0,0,0,2.25,0,0,61.0200004577637,0,4,0,0,1,2.73167061805725,0.0645497217774391,0,1.17053020000458,16,0,0,0,0.333333343267441,0.589364528656006,0,0.193349167704582,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,6.13445711135864,0,4.49827718734741,0,0,0,132.293151855469,5.0517430305481,0,0,2,115.714317321777,0,0,99.756103515625,2.49827718734741
InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,1666.66906738281,36.0811233520508,1487.08630371094,0,14.3720331192017,0.857142865657806,0.826790273189545,9.64786720275879,1.25393092632294,8.48093032836914,2.12515473365784,1.02955293655396,6.18097400665283,0,0,4,4.98884916305542,0,0,220.399993896484,21,2.96899318695068,1.96641004085541,1.34123980998993,0.430674374103546,2.58941793441772,0,1,0,0,0.400347799062729,-0.288302630186081,0,5.32192802429199,0.0832501947879791,0,0,2.04248833656311,0.00632217526435852,0,0,0,3,0,2.99949240684509,0.0171732269227505,0,0,2.52201461791992,0,1.21886551380157,0.235702261328697,434,1053,1,0,0,0,0,0.367851138114929,1,16.3718814849854,0.117851130664349,0,0.308222562074661,0.140294179320335,0,2,8.44444465637207,0,0.161404132843018,845.109985351562,0,5.731529712677,0.15550871193409,0,0,12.8692464828491,0.420837938785553,2.01364183425903,8.36453437805176,96,0,0,0,0.461538463830948,6.15182685852051,0.0144337564706802,4.43783855438232,0,0,3,0,3.3130669593811,1,2.40685200691223,0,0,2.00336170196533,5.34212827682495,1.37828421592712,0,1,0,0.913489937782288,41.2631645202637,2,33.7341079711914,0,0,2,1564.38989257812,43.2590675354004,0,0,0,1724.7939453125,0,6,2168.78759765625,36.5402870178223
InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,1572.37121582031,16.3323707580566,1096.75024414062,0,12.4138488769531,1,1.20857262611389,8.05855083465576,1.27220189571381,7.5029935836792,4.50854015350342,1.43869602680206,6.08022594451904,0,0,6,4.21766519546509,0,0,52.0400009155273,24,3.41826200485229,2.09337735176086,1.29687428474426,0.100000001490116,0,0,0,0,0,0.0538342781364918,-0.0175249427556992,0.125,5.08746290206909,-0.00833735801279545,3.31046652793884,0,2.9750542640686,-0.00103145034518093,3.48040437698364,0,4,1,0,3.38035488128662,-5.14632938575232e-06,0,0,4.61595249176025,0,1.35105729103088,0,274,552,6,0,0,0,0,0.136082768440247,0,13.4320983886719,0.333333343267441,0,0.368390560150146,0,0,0,5.76000022888184,0,0.0481125228106976,1024.02001953125,0,3.48444437980652,0.109910994768143,0,0,10.3259086608887,0.6910440325737,0,5.76052474975586,86,0,0,0,0.5,4.5586576461792,0.0962250456213951,3.07667112350464,0,0,0,0,1.9312196969986,0,7.25204372406006,0,0,1.28267228603363,15.8385400772095,0.714368581771851,0,9,0,0.364484459161758,17.7199764251709,2,18.3323707580566,0,0,0,1123.56884765625,25.6647415161133,2,0,0,1271.74096679688,0,2,1699.71752929688,24.9971122741699
InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,841.606750488281,15.4911079406738,548.79931640625,0,9.02709770202637,1,1.35362613201141,5.68426895141602,1.95459342002869,5.01218461990356,0,1.57940626144409,3.50547456741333,0.5,0,0,2.86981725692749,0,1,63.3199996948242,15,1.97514450550079,0.817513883113861,0.40129292011261,0,0,0,1,0,0,0.222288012504578,-0.102290071547031,0,4.58496236801147,0.0143602387979627,0,0,1.79064047336578,0.00916536804288626,0,0,0,7,0,3.11923670768738,-0.0866198390722275,0,0,3.09226155281067,0,1.11535501480103,0,108,193,0,0,0.125,0,0,0.0883883461356163,0,10.0833330154419,0,0,0.125,0,1,0,4.296875,0,0.0883883461356163,709.030029296875,0,2.77777767181396,0.125,0,0,7.38255977630615,0.771656513214111,0,4.60374641418457,56,0.125,0,0,0.5,3.83529949188232,0,2.87345194816589,0,0,0,0,2.07564449310303,0,9.98957538604736,0,0,1.36618435382843,2.33747792243958,0.54738312959671,4.90827941894531,6,1,0.210281640291214,13.9089260101318,1,12.8303689956665,0,0,0,660.860717773438,17.6048374176025,0,0.5,1,736.605102539062,0,1,968.069641113281,16.1627388000488
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,398.604095458984,12.4355783462524,326.5283203125,0,8.69023418426514,0.75,0.271764934062958,5.23991203308105,0.280407935380936,3.8120710849762,0,0.20635224878788,2.70689940452576,0,0,0,1.63259243965149,0,1,73.129997253418,11,1.04337978363037,0.402368932962418,0.0833333358168602,0,0,0,0,0,0,0.254033863544464,-0.064105212688446,0,4.45943164825439,-0.0765813440084457,1.51967132091522,0,0.921654641628265,0.0156038934364915,0.200000002980232,0,0,3,,1.09341299533844,0.00143692304845899,0,0,1.17466759681702,0,0.492799282073975,0,105,176,0,0,0,0,0,0,0,11,0,0,0,0,0,0,6.69421482086182,0,0,374.049987792969,0,5.28925609588623,0,0,1,6.18023014068604,0.229099437594414,0,3.22244954109192,42,0,1,1,0.428571432828903,2.07832026481628,0,1.08756589889526,1,0,0,0,0.591231405735016,0,2.40685200691223,1,0,0.267434865236282,2.14913988113403,0.0949491783976555,0,1,2,0.0166666675359011,14.0433835983276,0,11.910008430481,1,0,0,406.188507080078,13.2144832611084,0,0.669432938098907,1,411.59375,0,3,443.177154541016,13.9889516830444
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InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,2874.70043945312,45.5007095336914,2395.35083007812,0,17.267219543457,0.857142865657806,1.65997159481049,11.5284070968628,2.23488616943359,10.2978897094727,7.65446805953979,2.46319174766541,9.13009738922119,0,0,6,7.33065891265869,0,1,93.4100036621094,39,5.54295110702515,3.82479858398438,2.61286687850952,0,0,0.0909090936183929,0,0,2,0.635148584842682,-0.306336343288422,0.855542063713074,5.58496236801147,-0.0552581325173378,3.27204895019531,0,4.33941173553467,-0.0315533727407455,6.7122049331665,0,2,1,0,6.55996513366699,0.103092484176159,0,0,8.71617889404297,0,1.67072820663452,0.0962250456213951,513,1419,4,0,0,0,0,0.315235257148743,0,18.7810649871826,0.472201973199844,0,0.642931520938873,0.025000000372529,0,0,8.13148307800293,0,0.0907389521598816,1384.06994628906,0,4.06559991836548,0.154704570770264,2,0,14.4500036239624,0.808433890342712,0.814325273036957,8.13193035125732,126,0,0,0,0.461538463830948,6.15263938903809,0.136204749345779,4.46849966049194,0,0,3,0,3.15320205688477,0,2.40337419509888,0,0,2.00326490402222,11.2818155288696,1.20991802215576,0,8,0,0.719515800476074,33.5311241149902,0,34.2214508056641,0,2,0,1749.53820800781,46.4125518798828,4,0,0,2051.87377929688,0.308606714010239,4,2905.24584960938,51.0500640869141
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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%29,783.014221191406,22.2126979827881,673.388610839844,0,10.5520420074463,0.800000011920929,0.62237012386322,6.63022899627686,0.679357886314392,5.8127236366272,1.19055080413818,0.499705821275711,4.0417742729187,0,0,2,3.11289405822754,0,2,131.570007324219,15,1.78974807262421,1.25572001934052,0.70243114233017,0,0,0,1,0,0,0.375253736972809,-0.256515681743622,0,4.80735492706299,0.193766430020332,0.755928933620453,0,1.76964461803436,-0.238612085580826,0.635903894901276,0,0,1,0,2.23134541511536,0.209619492292404,0,0,2.29900169372559,0,0.992799282073975,0.117851130664349,190,340,1,1,0,0,0,0.151374712586403,0,12.0714282989502,0.16666667163372,0,0.232307806611061,0.079056940972805,0,1,5.77777767181396,0,0.0748838111758232,302.079986572266,0,3.96000003814697,0.0663094148039818,0,0,8.11455249786377,0.382312327623367,1.19055080413818,4.55452919006348,64,0,0.721124768257141,1,0.444444447755814,3.1928083896637,0.0263523142784834,2.06448912620544,0,0,1,0,1.3185099363327,0,0.16666667163372,0,0,0.591188848018646,2.22550916671753,0.329299509525299,0,0,1,0.137019068002701,23.89111328125,0,19.9418907165527,0,0,1,745.854064941406,29.7742938995361,1,0.650697648525238,0,829.302612304688,0,4,1041.14135742188,24.4680519104004
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,1155.88635253906,22.7555408477783,653.085571289062,0,10.0604782104492,1,1.49885749816895,6.06371450424194,1.90012729167938,5.31894159317017,1.5,0.969131648540497,4.79122352600098,2.0800838470459,0,0,3.9022970199585,0,1,,23,1.65565967559814,1.22610127925873,0.272165536880493,0,0,0,3,0,0,0.408514112234116,-0.299251973628998,0.25,4.70043992996216,0.287440985441208,2.30940103530884,0,3.49267768859863,-0.339137047529221,1.68686532974243,0,0,2,0,5.97511339187622,0.154155761003494,1,0,5.40539932250977,0,1.22130084037781,0,111,220,0,0,0.0833333358168602,0,0,0.0481125228106976,0,11.0769233703613,0.537457466125488,0,0.212378948926926,0,1,0,4.02216053009033,0.117851130664349,0.0125000001862645,469.049987792969,0,1.77514791488647,0.0339611135423183,0,0,7.61131620407104,0.567601501941681,0.5,4.16708517074585,64,0.0625,0,2,0.5,2.94260811805725,0.120710678398609,2.46625971794128,0,0.025000000372529,0,0,1.40266084671021,0,0.5,0,0,0.438556730747223,2.38110160827637,0.218388840556145,2,2,2,0.0511667281389236,16.0433826446533,0,14.6610174179077,0,0,0,692.318664550781,22.570405960083,2,0.75,2,795.164123535156,0,2,1123.52844238281,27.3180313110352
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,2666.55395507812,55.3243217468262,2458.00244140625,0,14.0436058044434,1,2.37673115730286,8.8760290145874,3.64608716964722,8.93171310424805,3.34162521362305,4.33341360092163,6.13676261901855,1.99053585529327,0,4,5.08907318115234,0,0,0,28,4.08747339248657,2.3177433013916,1.95164883136749,0,0,0,0,0,0,0.199437260627747,-0.103399187326431,0,5.24792766571045,0.00970741640776396,0,0,3.20785856246948,0.00439169351011515,0,0,3,0,0,5.42788887023926,0.0354204550385475,0,0,7.53105354309082,0,2.37293410301208,0,290,678,8,0,0.288675129413605,0,0,0.16666667163372,0,15.3900003433228,0.38490018248558,0,0.262891709804535,0,1,0,6.18549346923828,0.0962250456213951,0.0555555559694767,499.049987792969,5,3.98615908622742,0.095069095492363,0,0,13.3656196594238,2.48497605323792,0,7.34349346160889,98,0.420848786830902,0,0,0.5,7.31953859329224,0.326477825641632,3.8926100730896,0,0.105212196707726,0,0,2.88878059387207,0,8.69190216064453,0,0,1.95020616054535,15.6241292953491,1.02205514907837,2.30940103530884,10,0,0.878574252128601,57.5637664794922,0,29.7586860656738,1,0,0,1673.93530273438,65.800422668457,0,0,0,1946.03723144531,0,1,2693.67822265625,47.5173721313477
InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,1999.25866699219,51.0394058227539,1526.74694824219,0,11.7067422866821,0.800000011920929,1.40934145450592,7.57538747787476,2.02224636077881,7.11872529983521,5.8963303565979,2.41060519218445,5.54565334320068,0,0,6,4.6497368812561,0,0,0,24,3.41102242469788,2.17979550361633,1.25863134860992,0,0,0,0,0,0,0.16333369910717,-0.0406811945140362,0,5,-0.00729401921853423,0,0,2.625896692276,-0.0555689558386803,0,0,2,0,0,4.19573211669922,0.0211994592100382,0,0,5.75650215148926,0,1.32092034816742,0,226,426,6,0,0,0,0,0.136082768440247,0,12.4567470550537,0.248005643486977,0,0.350732952356339,0,0,0,5.10416650772095,0,0.0481125228106976,289.040008544922,4,2.83111119270325,0.133165210485458,0,0,10.9996757507324,0.849628865718842,0,5.99385452270508,82,0,0,0,0.444444447755814,4.93560838699341,0.115324452519417,3.24804782867432,0,0,0,0,2.43640160560608,0,4.93842363357544,0,0,1.46829330921173,14.9440269470215,0.845043420791626,0,10,0,0.419675558805466,46.8510131835938,0,24.8069496154785,0,0,0,1299.10607910156,39.613899230957,0,0,0,1502.29272460938,0,0,2054.67749023438,43.5173721313477
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,289.829040527344,12.8069496154785,200.916656494141,0,6.40577745437622,1,0.31622776389122,3.80806040763855,0.47037199139595,2.68252205848694,0,0.253546267747879,1.56294882297516,0,0,0,1.12993609905243,0,0,3.24000000953674,6,0.288675129413605,0.144337564706802,0,0,0,0,0,0,0,0.194723755121231,-0.0948336124420166,0,4,-0.0846392065286636,1.63299322128296,0,0.40824830532074,0.141528129577637,0,0,0,4,0,0.55258584022522,-0.0368702225387096,0,0,0.288675129413605,0,0.288675129413605,0,61,75,0,0,0,0,0,0,0,8,0,0,0,0,0,0,5.14285707473755,0,0,268.029998779297,2,5,0,0,0,6.54342746734619,0.223606795072556,0,3.68323659896851,28,0,0,0,0.5,2.43716931343079,0,1.27053391933441,1,0,0,0,0.977464556694031,0,2.94168281555176,0,0,0.253546267747879,0,0.143747225403786,0,0,0,0,23.7854957580566,0,11.4020309448242,0,0,0,388.758178710938,11.2358455657959,1,0,0,369.235046386719,0,4,357.774169921875,10.8845453262329
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,354.897430419922,2.16618514060974,78.6523818969727,0,5.98312759399414,0.333333343267441,0.429558366537094,3.80453038215637,0.323895931243896,3.23902487754822,1,0.286372244358063,2.54033637046814,0,0,2,1.50166130065918,0,0,26.0200004577637,8,1.02437734603882,0.333333343267441,0.0833333358168602,0,0,0,0,0,0,0.0269171390682459,-0.00876246672123671,0,4,-0.00416863663122058,1.3731781244278,0,1.13807117938995,-0.000516010448336601,1.41421353816986,0,1,0,0,1.04044008255005,-1.14558624773053e-05,0,0,1.13807117938995,0,0.471404522657394,0,54,60,4,0,0,0,0,0.0833333358168602,0,6.125,0.16666667163372,0,0.16666667163372,0,0,0,2.51999998092651,0,0.0277777779847383,233.009994506836,0,1.48760330677032,0.0438152849674225,0,0,4.88675117492676,0.227670907974243,0,2.61602544784546,36,0,0,0,0.25,1.85658800601959,0.0481125228106976,1.18846142292023,0,0,0,0,0.586787641048431,0,3.96540641784668,0,0,0.330187529325485,4.29827976226807,0.087630569934845,0,5,0,0.0160375069826841,8.35998821258545,1,8.16618537902832,0,0,0,388.408355712891,10.3323707580566,1,0,0,412.381530761719,0,1,494.454864501953,8.49855613708496
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,494.750061035156,37.8250007629395,508.587005615234,0,10.8639612197876,1,0.290619105100632,6.6819806098938,0.3820461332798,5.12132024765015,0,0.454724550247192,3.40165042877197,0,0,0,2.18566012382507,0,1,54.5699996948242,15,1.81066012382507,0.717830061912537,0.375,0,0,1.5,0,0,0,0.72691822052002,-0.600496709346771,0,4.80735492706299,0.420245885848999,0,0,1.43566012382507,-0.0550851002335548,0,0,0,6,0,2.03033018112183,-0.495197027921677,0,0,2.18566012382507,0,0.926776707172394,0,153,343,0,0,0.176776692271233,0,0,0,0,14,0,0,0,0,0,0,8.31999969482422,0,0,443.079986572266,3,7.03999996185303,0,3,0,9.94847011566162,0.182665541768074,0,5.86736965179443,56,0.0186432246118784,0,0,0.5,3.56560683250427,0,1.8172310590744,0,0,0,0,1.13718342781067,0,4.17312145233154,0,0,0.808054089546204,0,0.352955520153046,0,0,0,0.190254852175713,45.8865509033203,0,29.5924949645996,0,0,0,473.231994628906,31.2348213195801,0,0,0,463.309326171875,1.5,6,486.859802246094,31.5213031768799
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InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,662.680236816406,13.519003868103,380.175262451172,0,9.13782787322998,0.75,0.468979686498642,5.64706563949585,0.492851674556732,4.96276092529297,1.65096366405487,0.419251322746277,3.85470700263977,0,0,3,2.71250510215759,0,2,81.0699996948242,16,1.84423387050629,1.11081850528717,0.659777402877808,0,0,0,0,0.25,0,0.272781133651733,-0.084908053278923,0,4.58496236801147,-0.0367883741855621,0.825481832027435,0,2.0572657585144,0.0276313796639442,0.965489387512207,0,0,0,0,2.41016173362732,-0.112315118312836,0,0,2.78176879882812,0,0.902368903160095,0,122,198,3,1,0,0,0,0.0680413842201233,0,10.0833330154419,0.284517794847488,0,0.155437618494034,0,0,0,4.296875,0,0.0240562614053488,268.049987792969,0,2.49307489395142,0.0344681032001972,1,0,6.48135948181152,0.254062294960022,0,3.22783660888672,56,0,0,0,0.428571432828903,2.18336296081543,0.0320644564926624,1.42410337924957,0,0,0,0,0.835311770439148,0,1.65096366405487,0,0,0.449176132678986,5.85380077362061,0.1983472853899,0,6,0,0.0748451724648476,15.0433835983276,1,14.1034860610962,0,0,0,509.045867919922,18.767578125,1,0.5,0,566.900573730469,0.333333343267441,0,733.18359375,19.2107582092285
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InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,700.335083007812,8.99627590179443,352.019012451172,0,7.68179845809937,1,0.441986858844757,5.36017322540283,0.569400668144226,4.72284078598022,1.65096366405487,0.627074122428894,3.80187177658081,0,0,2,3.1080687046051,0,1,26.2999992370605,14,2.60960268974304,1.43704426288605,0.811929047107697,0,0,0,1,0,0,0.262897163629532,-0.156746551394463,0,4.45943164825439,0.0508396066725254,0,0,1.29197371006012,-0.0131265455856919,0,0,1,2,0,1.95425176620483,-0.0113057093694806,0,0,2.71106457710266,0,0.622008442878723,0,108,144,4,0,0,0,0,0.151374712586403,0,7.63888883590698,0.0833333358168602,0,0.282117545604706,0,0,0,3.1640625,0,0.0532932952046394,290.019989013672,0,1.60000002384186,0.0708615332841873,1,0,6.04011106491089,0.219913199543953,0,3.64682960510254,56,0,0,0,0.5,2.58179330825806,0.0240562614053488,1.79486393928528,0,0,0,0,1.22033607959747,0,6.63197565078735,0,0,0.839010834693909,8.44211196899414,0.366250514984131,0,7,0,0.177149802446365,12.5489377975464,0,12.9962759017944,0,0,0,552.516235351562,18.1028366088867,0,0,1,629.067138671875,0.5,0,830.081115722656,15.6604595184326
InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,1813.21472167969,44.124927520752,1694.75207519531,0.75,15.8280630111694,0.600000023841858,0.923900723457336,10.1416206359863,0.913540661334991,7.71707439422607,1.5,0.838237881660461,6.96276092529297,0,0,3,5.47600698471069,0,0,169.770004272461,33,3.37944531440735,2.75789952278137,2.01971244812012,0,0,0,0,0,0,0.979924976825714,-0.941392719745636,0,5.39231729507446,1.17191779613495,0,0,2.99156379699707,-1.42265558242798,0,0,0,6,0,4.75431346893311,1.3818781375885,0,0,5.24791097640991,0,1,0,267,900,0,0,0,0,0,0.0680413842201233,0,19.0476188659668,0.25,0,0.117851130664349,0,0,0,9.90397834777832,0,0.0111803403124213,1101.11999511719,0,5,0.0149999996647239,0,0,11.1092042922974,0.469574272632599,1.5,5.80719423294067,96,0,3.57165241241455,0,0.375,3.70344209671021,0.0670820400118828,2.47279214859009,3,0,3,0,1.28122961521149,0,3.1143274307251,0,0,0.703374028205872,5.66964483261108,0.443738043308258,0,0,6,0.247279226779938,27.8067417144775,0,25.485330581665,0,0,0,1080.97875976562,33.5606880187988,0,2.15380930900574,0,1235.06115722656,0,0,1641.49060058594,40.4749946594238
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InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,399.012634277344,8.15992832183838,196.642059326172,0,6.85337114334106,0.333333343267441,0.1875,4.18154048919678,0.234375,4.02262210845947,1.5,0.1640625,2.41421365737915,0,0,0,2.34933519363403,0,0,107.639999389648,9,0.985598564147949,0.696923434734344,0,0.75,3.57165241241455,0,3,0,0,0.224194183945656,-0.219010308384895,0,4.16992521286011,0.25616443157196,0,0,1,-0.228743344545364,0,0,0,0,0,1.99578189849854,0.0794921293854713,0,0,1.74740028381348,0,0.866025388240814,0,63,84,0,0,0,0,0,0.0680413842201233,3,7.11111116409302,0,0,0.20412415266037,0,0,3,2.72222232818604,0,0.015625,153.059997558594,0,2,0.0234375,0,0,4.5,0.1875,1.5,2.25,42,0,0,0,0.25,1.5,0,0.75,0,0,0,0,0.46875,0,0,0,0,0.1875,0,0.0703125,0,0,0,0,11.1599283218384,0,10.4956674575806,0,0,0,408.964691162109,15.2398920059204,0,0,0,444.217102050781,0,0,554.723510742188,10.4956674575806
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,704.952209472656,13.4948320388794,523.081359863281,0,9.68179798126221,0.800000011920929,0.292522490024567,6.21954536437988,0.36137717962265,5.30497550964355,0.965489387512207,0.321113467216492,3.46798777580261,0,0,2,2.83077645301819,0,0,65.3399963378906,14,2.06282901763916,1.10268676280975,0.840018510818481,0,0.5,0,1,0,0,0.310905694961548,-0.204846158623695,0,4.70043992996216,0.0651179328560829,1.50854408740997,0,1.07524120807648,-0.00963875185698271,0.57235711812973,0,0,1,0,1.62162148952484,-0.0312455501407385,0,0,1.81219387054443,0,0.816496610641479,0,171,280,4,0,0,0,0,0.0833333358168602,1,11.0769233703613,0,0,0.117851130664349,0,0,1,5.671875,0,0.0277777779847383,469.040008544922,0,4.15224933624268,0.0252291187644005,1,0,7.37196969985962,0.207276418805122,0,3.99487996101379,58,0,0,0,0.444444447755814,2.43099689483643,0,1.42805981636047,0,0,0,0,0.93787944316864,0,4.25141477584839,0,0,0.553022265434265,6.74402570724487,0.230938643217087,0,6,1,0.132687419652939,15.2689142227173,0,14.4948320388794,0,0,0,612.173522949219,18.7955665588379,1,0,0,660.262329101562,0.142857149243355,2,806.160461425781,15.4948320388794
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%2C1-4H3,1712.71203613281,20.3323707580566,1298.74731445312,0.100000001490116,13.8280630111694,1,1.37668943405151,9.05855083465576,1.26497995853424,8.28534698486328,1.53261888027191,1.19495368003845,6.33510780334473,0,0,4,4.65260648727417,0,0,6.48000001907349,26,3.58629703521729,2.48700189590454,1.60180592536926,0,0,0,0,0,0,0.187342584133148,-0.124896734952927,0.908560276031494,5.24792766571045,0.0202112141996622,6.56572437286377,0,2.89393281936646,0.0100406864657998,3.11060929298401,0,2,1,0,3.25243210792542,0.000955524446908385,0,0,3.60032296180725,0,1.40824830532074,0,364,816,8,0,0,0,0,0.16666667163372,0,15.3900003433228,0.333333343267441,0,0.214076176285744,0,0,0,7.13580226898193,0,0.0555555559694767,1422.02001953125,0,4.5,0.0641289129853249,0,0,12.2203359603882,0.831987082958221,0,6.58590936660767,94,0,0,0,0.5,5.29852533340454,0.149071201682091,3.31372451782227,2,0,0,0,2.0595850944519,0,11.8767204284668,0,0,1.34905076026917,14.3116302490234,0.846605122089386,0,11,0,0.462066680192947,19.7199764251709,0,20.9971122741699,0,0,0,1239.6875,27.6647415161133,4,0,0,1389.14331054688,0,0,1820.95654296875,26.6647415161133
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,706.945068359375,7.16618537902832,323.829498291016,0,7.72361469268799,0.666666686534882,0.849679350852966,4.60906076431274,1.12373566627502,4.39026069641113,3.53277564048767,1.08678770065308,3.34344482421875,0,0,4,2.35571956634521,0,0,26.0200004577637,13,1.30466866493225,0.69780433177948,0.111111111938953,0,0,0,0,0,0,0.0268570054322481,-0.00886556040495634,0.75,4.32192802429199,-0.00386322080157697,2.38110160827637,0,2.00613451004028,-0.000693121750373393,5.4989185333252,0,3,0,0,2.69851565361023,-6.39677546132589e-06,0,0,3.27736973762512,0,0.952529728412628,0,76,110,2,0,0,0,0,0.0555555559694767,0,8.10000038146973,0.272165536880493,0,0.222222223877907,0,0,0,2.93877553939819,0,0.020833333954215,439.010009765625,0,1.75,0.0745281279087067,0,0,6.73205089569092,0.527510583400726,0,3.44337558746338,48,0,0,0,0.400000005960464,2.8123927116394,0.0833333358168602,1.73803389072418,0,0,0,0,1.19118571281433,0,0.5,0,0,0.484116762876511,5.11154460906982,0.262891709804535,0,3,0,0.0240562614053488,10.3599882125854,1,10.1661853790283,0,0,0,577.388061523438,14.3323707580566,3,0,0,635.339721679688,0,3,836.310852050781,13.664740562439
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,483.969482421875,4.69235849380493,168.950820922852,0,6.85337114334106,0.666666686534882,0.526780605316162,4.19837713241577,0.428561210632324,3.87279200553894,1.65096366405487,0.475100815296173,2.86036610603333,0,0,3,1.81676292419434,0,0,52.0400009155273,10,1.33160018920898,0.504473328590393,0.0680413842201233,0.25,0,0,0,0,0,0.0551652945578098,-0.0140979457646608,0,4.16992521286011,-0.00403011636808515,1.14471423625946,0,1.47827804088593,-0.0222198460251093,1.5,0,1,0,0,1.55802857875824,0.0129714887589216,0,0,2.07593297958374,0,0.760079681873322,0,67,84,3,0,0,0,0,0.0680413842201233,0,7.11111116409302,0.16666667163372,0,0.20412415266037,0,0,0,2.72222232818604,0,0.0240562614053488,289.019989013672,0,1.70414197444916,0.0518340393900871,0,0,5.38675117492676,0.323895931243896,0,2.81538414955139,42,0,0,0,0.400000005960464,2.11602544784546,0.0481125228106976,1.30329406261444,0,0,0,0,0.658956468105316,0,1.65096366405487,0,0,0.423842519521713,5.85380077362061,0.117556966841221,0,5,0,0.0138888889923692,9.7199764251709,2,9.33237075805664,0,0,0,464.611755371094,12.664740562439,1,0,0,502.644897460938,0,1,632.385803222656,10.8309259414673
InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,3216.9697265625,42.7558479309082,2634.70703125,0,15.645899772644,1,2.13801145553589,10.4045028686523,3.3087306022644,10.5139799118042,12.7888317108154,4.35941314697266,9.47815322875977,3.33070135116577,0,8,7.93161392211914,0,0,110.379997253418,44,6.97484397888184,5.46465110778809,4.23166036605835,0,0,0,0,0,0,0.594619393348694,-0.147505849599838,0,5.45943164825439,-0.302623003721237,0,0,5.791907787323,0.20522466301918,0,0,5,2,0,9.40066242218018,0.117214612662792,0,0,14.7481441497803,0,2.37328267097473,0.0680413842201233,364,912,4,0,0.144337564706802,0,0,0.410886287689209,0,15.5232000350952,0.767676472663879,0,1.04570031166077,0.0510310381650925,1,0,5.25,0.0481125228106976,0.20584724843502,1059.06005859375,0,2.25921511650085,0.373236387968063,1,0,11.4452810287476,1.08019459247589,0,6.85290288925171,130,0.0645497217774391,0,0,0.5,5.89342260360718,0.216936945915222,4.49941635131836,0,0.0161374304443598,0,0,3.52325654029846,0,4.299147605896,0,0,2.6401481628418,18.8937854766846,1.69437479972839,2.7494592666626,10,5,1.11082172393799,26.6468143463135,0,27.3246440887451,1,0,0,1566.45446777344,44.6492881774902,0,1.60495579242706,0,1968.73278808594,1.12116694450378,1,3110.509765625,52.0792541503906
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,327.250152587891,3,119.919326782227,0,5.81999111175537,0.666666686534882,0.179152488708496,3.9318516254425,0.174792468547821,2.91228413581848,0,0.119434997439384,2.30209517478943,0,0,1,1.59538793563843,0,0,0,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,0,0.00121217640116811,-0.00027736253105104,0,4,-0.000279504369245842,2.00414514541626,0,0.492799282073975,-4.66834135295358e-05,0.5,0,1,0,0,0.594861328601837,-2.49632171289704e-06,0,0,0.492799282073975,0,0.20412415266037,0,60,64,5,0,0,0,0,0.102062076330185,0,6.125,0,0,0.0721687823534012,0,0,0,3.11111116409302,0,0.0320750139653683,200,0,1.79999995231628,0.0185185186564922,0,1,4.67120838165283,0.0962250456213951,0,2.60760712623596,34,0,0,0,0.400000005960464,1.6148077249527,0,1.03527474403381,0,0,0,0,0.589121699333191,0,7.73231601715088,1,0,0.335167527198792,3.96540641784668,0.0823979601264,0,5,0,0.0261891391128302,8,0,8,0,0,0,387.989349365234,9,0,0,1,404.009490966797,0,0,453.287109375,7
InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,2029.86047363281,27.3249225616455,1577.84594726562,0,12.6983060836792,0.800000011920929,1.0362104177475,8.66470336914062,1.56660902500153,8.1076192855835,8.90736103057861,1.84317934513092,6.64392232894897,0,0,5,6.02679395675659,0,1,49.6599998474121,29,4.98770570755005,3.41338419914246,2.67926692962646,0,0,0,2,0,0,0.266360938549042,-0.107495881617069,0,5.16992521286011,-0.000929970003198832,1.10296475887299,0,2.95542764663696,-0.00964879710227251,1.63417851924896,0,4,0,0,5.34781932830811,-0.0532918348908424,0,0,7.73912763595581,0,1.34915363788605,0.0641500279307365,274,581,7,0,0,0,0,0.396968424320221,0,13.0050001144409,0.323801517486572,0,0.71921294927597,0.03125,0,0,5.17479181289673,0,0.136760577559471,655.030029296875,0,2.40000009536743,0.194826200604439,0,0,9.8441276550293,0.514241755008698,0,5.69032859802246,98,0,0,1,0.444444447755814,4.26361179351807,0.0919627845287323,3.00054216384888,0,0,0,0,2.27241086959839,0,7.31527996063232,1,0,1.55821192264557,17.4995098114014,0.882829666137695,0,8,1,0.563910663127899,19.9089260101318,0,20.9965553283691,0,0,0,1200.4599609375,31.0482978820801,1,0.142857149243355,1,1445.34655761719,0,1,2117.51586914062,30.9928302764893
InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1277.3681640625,28.9024486541748,1132.23889160156,0,12.1817979812622,0.800000011920929,0.906518399715424,7.46465682983398,1.14153695106506,7.05489540100098,1.5,1.02706205844879,4.63336229324341,0.944940805435181,0,0,3.63458013534546,0,0,84.2699966430664,20,2.39183592796326,1.90850913524628,0.875172734260559,0,0.968096256256104,0,1,0,0,0.453916877508163,-0.367327481508255,0.595275402069092,5,0.345910608768463,1.76032793521881,0,2.39749026298523,-0.34142929315567,2.13413596153259,0,1,1,0,3.52449893951416,0.174907580018044,1.56827390193939,0,3.75694727897644,0,1.90403020381927,0,214,456,0,0,0.25,0,0,0.0680413842201233,0,14.0625,0,0,0.164266422390938,0,1,4,6.07438039779663,0,0.020833333954215,849.070007324219,1,4.81663513183594,0.0433563962578773,0,0,10.3901281356812,1.04173386096954,4.0612621307373,5.5685772895813,76,0.125,0,1,0.444444447755814,4.39143514633179,0,2.19350671768188,0,0,0,1,1.47768831253052,0,0.142857149243355,0,0,0.838843941688538,1.63976919651031,0.592630088329315,0.816496610641479,0,0,0.202830567955971,25.8726825714111,0,19.7797756195068,2,0,0,965.335815429688,30.235387802124,3,0,0,1074.71862792969,0,4,1408.24291992188,26.4238719940186
InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,1399.67517089844,98.7882614135742,1496.80285644531,0,15.5960121154785,1,1.27636277675629,9.47753524780273,1.742511510849,7.47059869766235,0.75,1.5740704536438,5.80852508544922,0,0,0,4.07282114028931,0,1,54.5699996948242,27,2.79787707328796,1.20710682868958,1,0,0,1.5,0,0,0,0.877433478832245,-0.591778993606567,0,5.32192802429199,0.283053666353226,0,0,2.70314264297485,0.154575809836388,0,0,0,6,0,4.35466432571411,-1.01828718185425,0,0,5.61238050460815,0,1.5391491651535,0,237,826,0,0,0.176776692271233,0,0,0,0,20,0,0,0,0,0,0,10.6875,0,0,776.109985351562,6,7.55555534362793,0,3,0,15.0822010040283,0.5362189412117,0,9.06329250335693,86,0.0186432246118784,0,0,0.5,5.78922080993652,0,4.35024881362915,0,0,0,0,2.80833506584167,0,3.1143274307251,0,0,1.24844062328339,6.15591335296631,0.582466661930084,0,3,0,0.507346272468567,75.0248107910156,0,41.4477081298828,3,0,0,1034.09533691406,47.0863075256348,0,0,0,1085.41638183594,1.5,6,1299.50927734375,68.7642059326172
InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,3422.28100585938,60.392936706543,3185.31860351562,0.25,21.8885402679443,0.875,1.58587408065796,14.1468858718872,1.94636559486389,13.8722171783447,5.76800155639648,2.2173900604248,10.0990676879883,0,0,7,8.17313480377197,1,6,178.449996948242,47,6.82468318939209,4.68100070953369,3.2804319858551,0,0,0,0,0,0,0.469057589769363,-0.101735882461071,0,5.90689039230347,-0.0293136220425367,0,0,5.32076215744019,-0.161911711096764,0,0,0,0,0,7.57592582702637,-0.0437219515442848,0,0,10.6086912155151,0,3.19487428665161,0,724,2579,11,2,0.288675129413605,0,0,0.23814482986927,0,24.638671875,0.783269762992859,0,0.329094469547272,0,0,2,10.7448015213013,0.117851130664349,0.0801875367760658,1246.11999511719,0,6.75,0.0944978967308998,0,0,15.5090932846069,0.944983303546906,0.200000002980232,9.09359264373779,156,0.0323152802884579,0.679617702960968,0,0.466666668653488,6.7988429069519,0.144504502415657,4.48233270645142,0,0.00932861771434546,0,0,3.01777005195618,0,12.0717220306396,0,0,2.0588219165802,19.1076068878174,1.09027087688446,0,18,1,0.655505359172821,42.9889869689941,0,44.5499572753906,0,0,0,2021.43090820312,57.5307807922363,0,3.40521645545959,0,2369.26123046875,0,0,3345.28002929688,59.4565315246582
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InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,918.485229492188,23.8999347686768,754.75341796875,0.333333343267441,10.7151784896851,0.75,0.75650680065155,6.61259078979492,0.928751349449158,5.56690359115601,2.38110160827637,0.94315493106842,4.78266382217407,0,0,2,3.48384523391724,0,1,83.0800018310547,20,2.33338594436646,1.23774707317352,0.485082000494003,0,0,0,1,0,2,0.391011476516724,-0.272973328828812,0.56462162733078,4.80735492706299,0.100071474909782,0.877205312252045,0,2.49289393424988,-0.01543696410954,3.22147059440613,0,0,0,0,4.02668571472168,0.019749078899622,0,0,5.20361995697021,1,0.95430064201355,0.0962250456213951,145,290,1,0,0,0,0,0.207336157560349,0,12.0714282989502,0.298720806837082,0,0.332864671945572,0.0288675129413605,0,0,5.18559551239014,0,0.0562112145125866,443.070007324219,0,2.53439998626709,0.0653920620679855,0,0,8.16888046264648,0.38500115275383,0.766309440135956,3.85864663124084,66,0,2.49804949760437,2,0.428571432828903,2.68015837669373,0.0769962221384048,1.77034056186676,1,0,2,0,1.0570262670517,0,0,0,0,0.575538814067841,1.31037068367004,0.213208377361298,0,1,1,0.0549275614321232,17.3488788604736,0,16.7412128448486,0,0,0,643.710205078125,22.3222961425781,3,0.16666667163372,1,731.583679199219,0,1,997.622375488281,24.1250953674316
InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,587.957580566406,11.6644620895386,516.498352050781,0,11.3555250167847,0.857142865657806,0.157735019922256,7.30806064605713,0.111535504460335,5.13052225112915,0,0.0788675099611282,3.49740028381348,0,0,0,2.00758361816406,0,1,32.6699981689453,13,1.29457592964172,0.827015101909637,0.522287964820862,0,0,0,0,0,0,0.0618683211505413,-0.0366798937320709,0.0833333358168602,4.90689039230347,0.0339780114591122,3.91727495193481,0,0.492799282073975,-0.0256960652768612,0,0,0,10,0,0.348461717367172,-0.00233474373817444,0,0,0.246399641036987,0,0.288675129413605,0,277,538,0,0,0,0,0,0,0,15,0,0,0,0,0,0,12.0714282989502,0,0,1390.03002929688,0,11.928994178772,0,0,0,10.373743057251,0.141421362757683,0,6.35312223434448,56,0,1,1,0.461538463830948,4.29133272171021,0,2.72465872764587,1,0,0,0,1.69211292266846,0,15.159595489502,0,0,1.07150459289551,0,0.669279813766479,0,9,0,0.410752266645432,16.4944458007812,0,15.2458248138428,0,0,0,673.723327636719,15.0520219802856,2,0,0,658.997741699219,0,2,647.329223632812,13.9965543746948
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,391.916656494141,6.16246128082275,142.609664916992,0,6.69023466110229,0.666666686534882,0.396654009819031,4.3425350189209,0.36655655503273,3.43006896972656,1,0.294865041971207,2.81349611282349,0,0,2,1.99955224990845,0,1,29.4300003051758,10,1.20977282524109,0.469913214445114,0.176776692271233,0,0,0,0,0,0,0.0488097667694092,0.00831347145140171,0,4.16992521286011,-0.0234117824584246,1.3731781244278,0,1.06903564929962,-0.00830949563533068,1.41421353816986,0,1,0,0,1.40829122066498,-0.00097540469141677,0,0,1.30473780632019,0,0.402368932962418,0,67,86,4,0,0,0,0,0.0833333358168602,0,7.11111116409302,0.117851130664349,0,0.142258897423744,0,0,0,3.23966932296753,0,0.0277777779847383,184.020004272461,0,1.70414197444916,0.0402003787457943,0,0,5.16486310958862,0.208887293934822,0,2.73353123664856,40,0,0,1,0.400000005960464,1.87777376174927,0.0372678004205227,1.21380233764648,0,0,0,0,0.665845394134521,0,3.96540641784668,0,0,0.349479258060455,4.29827976226807,0.0993278697133064,0,5,0,0.0225656107068062,10.1344566345215,0,9.719651222229,0,0,0,386.559661865234,11.6644620895386,1,0,0,416.833618164062,0,1,503.310974121094,11.1627397537231
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InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,112.339195251465,2.66418385505676,45.4687423706055,0,5.11288404464722,1,0.133492842316628,3.4318516254425,0.126366481184959,2.55873084068298,0,0.0248451996594667,2.05209517478943,0,0,1,1.41861128807068,0,0,33.3699989318848,4,0.492799282073975,0.20412415266037,0,0,0,0,0,0,0,0.262317299842834,-0.106095008552074,0,3.80735492706299,-0.0934500396251678,0,0,0.492799282073975,0.107042357325554,0,0,0,1,0,0.594861328601837,-0.0386559516191483,0,0,0.20412415266037,0,0.20412415266037,0.144337564706802,44,43,3,0,0,0,0,0.102062076330185,0,5.14285707473755,0,0,0.102062076330185,0.039283711463213,0,0,2.34375,0,0.0277777779847383,127.019996643066,0,1.1851851940155,0.0124225998297334,0,0,3.7946195602417,0.0833333358168602,0,2.06494927406311,30,0,0,0,0.5,1.23747742176056,0,0.735937893390656,0,0,0,0,0.402544885873795,0,3.30192732810974,0,1,0.107501164078712,2.82842707633972,0.0248451996594667,0,3,1,0,8.54893779754639,0,7.99627590179443,0,0,0,228.301025390625,9.32836818695068,0,0,0,239.709121704102,0.333333343267441,2,272.952056884766,5.10656118392944
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%29,1661.07177734375,21.7170867919922,1239.11499023438,0,10.4138488769531,0.75,1.07771527767181,7.25402021408081,1.76038682460785,6.83538341522217,7.79327058792114,2.07696032524109,5.74842691421509,0,0,2,5.47612047195435,0,0,,24,4.23943901062012,3.06746768951416,2.06396985054016,0,0.70710676908493,0,1,0,1,0.144869342446327,-0.0634071454405785,0,4.90689039230347,0.000603994878474623,1.05421149730682,0,2.48997497558594,-0.0574085935950279,2.44948983192444,0,2,1,0,4.83013200759888,0.063489131629467,0,0,6.76416397094727,0,1.10490465164185,0.0785674229264259,182,324,4,0,0,0,0,0.350916475057602,1,10.1730108261108,0.247525274753571,0,0.691662490367889,0.0279508493840694,0,1,3.78559994697571,0,0.12146982550621,631.030029296875,0,1.6457142829895,0.20365908741951,0,0,8.54107189178467,0.520670175552368,0.25,5.13637113571167,84,0,0,0,0.428571432828903,4.01067686080933,0.0983733981847763,2.92850494384766,0,0,1,0,2.32988119125366,0,4.28426074981689,0,0,1.52366364002228,10.8581981658936,0.885730266571045,0,8,0,0.486917287111282,16.079963684082,0,17.8309268951416,1,2,0,1013.67510986328,26.6894702911377,1,0,1,1222.32299804688,0,1,1798.36926269531,25.3294811248779
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InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,337.65576171875,10.8821125030518,283.071472167969,0,7.98312759399414,1,0.237944543361664,4.70190715789795,0.299103409051895,3.69249796867371,0,0.196648836135864,2.0790114402771,0,0,0,1.56355690956116,0,1,52.9000015258789,9,0.891010880470276,0.235702261328697,0,0,0,0,0,0,0,0.149139165878296,-0.0523344874382019,0.16666667163372,4.32192802429199,-0.013336262665689,2.2941734790802,0,0.702015101909637,0.0171087086200714,0.894427180290222,0,0,2,,1.05889523029327,-0.0517173931002617,0,0,1.03240871429443,0,0.61237245798111,0,81,134,0,0,0,0,0,0,0,10,0,0,0,0,0,0,5.76000022888184,0,0,351.040008544922,0,5.53086423873901,0,0,1,6.02590990066528,0.28257417678833,0,3.07532382011414,38,0,1,1,0.5,2.09094405174255,0,0.930291533470154,1,0,0,0,0.595223367214203,0,1.65096366405487,1,0,0.232384234666824,1.31037068367004,0.0762748569250107,0,1,1,0,12.2689142227173,0,10.5779161453247,1,0,0,375.952972412109,11.8823909759521,1,0.200000002980232,1,375.259613037109,0,3,399.824768066406,10.8823909759521
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,1134.39038085938,12.3323707580566,750.532104492188,0,9.96625518798828,0.800000011920929,0.607122421264648,6.75402021408081,0.66037505865097,6.03990364074707,1.89484846591949,0.709639012813568,4.7876935005188,0,0,4,3.51453518867493,0,0,52.0400009155273,18,3.00613451004028,1.83991479873657,1.04034233093262,0.111111111938953,0,0,0,0,0,0.0539545640349388,-0.017318457365036,0,4.80735492706299,-0.008943697437644,0,0,1.75930559635162,-0.000669002300128341,0,0,2,0,0,2.1989119052887,0.000228936507483013,0,0,2.88035488128662,0,0.910683631896973,0,200,315,8,0,0,0,0,0.16666667163372,0,10.5155553817749,0.0833333358168602,0,0.262891709804535,0,0,0,4.67999982833862,0,0.0555555559694767,547.02001953125,0,2.75,0.0598527938127518,0,0,7.77350282669067,0.359116762876511,0,4.47008466720581,70,0,0,0,0.444444447755814,3.24401688575745,0.0277777779847383,2.15470051765442,0,0,0,0,1.35113930702209,0,9.90748405456543,0,0,0.940455734729767,14.0599384307861,0.453038930892944,0,10,0,0.220227867364883,14.7199764251709,2,15.3323707580566,0,0,0,862.495239257812,20.6647415161133,0,0,0,973.666687011719,0,0,1273.98278808594,18.6647415161133
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,349.820404052734,11.4906749725342,266.973541259766,0,8.14626407623291,0.666666686534882,0.376960664987564,4.57458591461182,0.366807729005814,4.04189395904541,0.333333343267441,0.327708035707474,2.24134039878845,0,0,0,1.5157356262207,0,1,76.75,10,0.877664387226105,0,0,0,0.333333343267441,0,1,0.5,0,0.157751485705376,-0.112928420305252,0.5,4.32192802429199,0.091986671090126,1,0,1.30333185195923,-0.0836131647229195,2,0,1,1,,1.48899304866791,0.0268922243267298,0,0,1.64746475219727,0,0.90824830532074,0,72,127,0,0,0,0,0,0,1,10,0.16666667163372,0,0,0,0,0,4.76033067703247,0,0,310.049987792969,0,4.48000001907349,0,0,0,6.03434610366821,0.528958976268768,0,2.95896434783936,40,0,1,1,0.400000005960464,2.38121271133423,0.0158113874495029,0.88113397359848,1,0,0,0,0.504345059394836,0,0,0,0,0.239603415131569,1.41421353816986,0,0,0,1,0,12.6289024353027,0,10.744101524353,1,0,0,370.547027587891,13.5189418792725,2,0.25,0,377.6416015625,0,3,427.261840820312,12.5744714736938
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,262.535614013672,2,67.3225250244141,0,5.86180734634399,1,0.802492260932922,3.18073916435242,0.368328154087067,2.62954902648926,0,0.134164080023766,1.78202176094055,0,0,0,0.471404522657394,0,0,54.4000015258789,6,0,0,0,0,0,0,1,0,0,0.18100044131279,-0.158222705125809,0.944940805435181,3.80735492706299,0.127835690975189,0,0,1.27614235877991,-0.0897039845585823,1.5,0,0,0,0,0.70710676908493,0.0295907892286777,0,0,0.235702261328697,0,0.569035589694977,0,36,46,0,0,0,0,0,0,0,7,0.235702261328697,0,0,0,0,0,3.06122446060181,0,0,214.029998779297,0,2.66666674613953,0,0,0,5.73606777191162,0.357770889997482,0,2.45967483520508,26,0,0.5,1,0.5,1.81803393363953,0.134164080023766,1.20000004768372,1,0,0,0,0.200000002980232,0,0,0,0,0,0,0,0,0,0,0,13.847728729248,0,8.50071144104004,0,0,0,367.093475341797,11.5869159698486,3,0,0,355.403137207031,0,0,376.565032958984,11.5079116821289
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,2071.6337890625,35.9856605529785,1742.03283691406,0,15.9493827819824,0.857142865657806,0.935856699943542,10.72740650177,1.18002331256866,8.58043003082275,5.26933193206787,1.25627017021179,7.39518117904663,0,0,6,6.08401489257812,0,2,77.3199996948242,34,4.89532232284546,3.27899479866028,2.2660276889801,0,0,0.142857149243355,0,0,0,0.848049819469452,-0.553697109222412,0.111111111938953,5.45943164825439,0.0822653770446777,2.94648861885071,0,2.83955383300781,0.227316841483116,2.7623987197876,0,2,0,0,4.52105855941772,-0.359593778848648,0,0,6.01738595962524,0,1,0,436,1119,6,0,0,0,0,0.136082768440247,0,18.3402652740479,0.25,0,0.271017521619797,0,0,0,9.33333301544189,0,0.0481125228106976,763.059997558594,0,4.75,0.0652146935462952,2,0,11.9915218353271,0.413617253303528,0.111111111938953,6.25348806381226,106,0,0,2,0.461538463830948,4.17943716049194,0.0582068078219891,3.02496814727783,0,0,0,0,1.99745404720306,0,7.4118709564209,0,0,1.32508969306946,16.784143447876,0.720633685588837,0,10,0,0.410250902175903,25.8178520202637,0,25.6572933197021,0,0,0,1240.69995117188,33.100040435791,2,0.0769230797886848,0,1438.11962890625,0.565685451030731,0,1963.3369140625,37.7642250061035
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%2C1-6H3,6799.107421875,100.837020874023,6477.1591796875,0,31.1202278137207,1,3.81254911422729,21.3451309204102,6.02780055999756,18.8552913665771,28.4149227142334,8.34400749206543,17.5771636962891,0,0,7,15.3319873809814,0,2,114.879997253418,86,13.3397436141968,10.1862277984619,8.09396457672119,0,0,2.85762429237366,2,0,1,1.58534979820251,-0.862387001514435,1.42058408260345,6.45943164825439,-0.0270535182207823,6.86201000213623,0,8.21538829803467,0.258515596389771,13.6887922286987,0,6,5,0,14.295521736145,-0.400348305702209,0,0,21.8372764587402,0,2.90588569641113,0.0785674229264259,1423,6905,5,0,0,0,0,0.492096543312073,0,33.8842163085938,0.862055361270905,0,1.11555051803589,0.0279508493840694,0,0,14.6319446563721,0,0.233735054731369,5852.10986328125,0,6.43681001663208,0.488013982772827,7,0,25.9550495147705,1.49384617805481,0,14.8399686813354,242,0,0.333333343267441,0,0.5,11.6217861175537,0.339695811271667,9.67653846740723,1,0,1,0,7.66955947875977,0,8.723801612854,0,0,6.09141540527344,35.1200637817383,4.22990322113037,0,17,0,3.05062794685364,51.6901969909668,0,55.1443977355957,6,2,0,3232.54345703125,80.19189453125,6,0.142857149243355,2,3974.11352539062,2.34948968887329,2,6016.50537109375,97.4848098754883
InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,582.422119140625,17.874942779541,493.169769287109,0,10.1293916702271,1,0.377327859401703,6.66470384597778,0.413099646568298,6.25553274154663,2.52506470680237,0.327450573444366,4.85859775543213,0,0,4,3.76564860343933,0,2,118.110000610352,16,2.46063017845154,1.74958980083466,0.952015101909637,0,0,0.333333343267441,0,0,0,0.577701210975647,-0.360834300518036,0,4.80735492706299,-0.0262072198092937,0,0,2.28916168212891,0.301262348890305,0,0,0,0,0,2.90863704681396,-0.287125289440155,0,0,3.23302745819092,0,1.12200844287872,0.235702261328697,181,310,2,1,0,0,0,0.321975260972977,0,10.5155553817749,0.25,0,0.435857951641083,0.0544331036508083,0,0,4.24489784240723,0,0.0515597760677338,142.080001831055,0,2.34319519996643,0.0492051392793655,0,0,6.57654809951782,0.235366374254227,1,3.43675565719604,72,0,0.365148365497589,0,0.5,2.28478240966797,0.0195423923432827,1.39687383174896,0,0,2,0,0.8557990193367,0,1,0,2,0.407811045646667,3.69772696495056,0.208117932081223,0,3,1,0.0853527933359146,18.9523086547852,0,18.6259365081787,0,0,0,509.767639160156,27.4200954437256,0,0.595275402069092,0,593.039794921875,1.55976951122284,2,812.725158691406,21.4234485626221
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,262.471405029297,11.8469696044922,163.687026977539,0.333333343267441,8.14626407623291,1,0.265360414981842,4.57458591461182,0.147634759545326,3.99236512184143,0,0.0991049334406853,2.45854473114014,0,0,0,1.37824678421021,0,3,114.370002746582,10,0.560840666294098,0.19245009124279,0,0,0.816496610641479,0,1,0.816496610641479,0,0.157858401536942,-0.0916610360145569,0,4.32192802429199,0.103301033377647,0,0,1.41222512722015,-0.145895257592201,0.5,0,0,0,0,1.54151904582977,0.080022431910038,0,0,1.48079812526703,0,0.879652798175812,0,81,130,0,1,0,0,0,0,1,10,0.16666667163372,0,0,0,0,1,4.76033067703247,0,0,106.080001831055,0,4.48000001907349,0,0,0,5.0663857460022,0.193169504404068,0.333333343267441,2.14214968681335,40,0,2.37841415405273,1,0.5,1.32277643680573,0.025000000372529,0.643270075321198,1,0,0,0,0.199653878808022,0,0,0,0,0.0682109594345093,0,0.00745355989784002,0,0,0,0,14.1233472824097,0,12.0451154708862,0,0,0,273.602447509766,15.0133867263794,1,0.721124768257141,0,281.453369140625,0,0,319.592895507812,13.1006908416748
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,375.508026123047,5.90347480773926,101.468994140625,0,5.98312759399414,0.666666686534882,0.436435788869858,3.78769373893738,0.344206035137177,3.3650438785553,0.333333343267441,0.499412149190903,2.30453038215637,0,0,2,1.4267463684082,0,0,0,7,1.30473780632019,0.333333343267441,0,0,0,0,0,0,0,0.0801858827471733,-0.0236332435160875,0,4,-0.00385585660114884,0,0,0.816496610641479,-0.00271514779888093,0,0,0,0,0,0.760079681873322,-0.0362370833754539,0,0,1.13807117938995,0,0.577350258827209,0,58,62,4,0,0,0,0,0.0833333358168602,0,6.125,0,0,0.16666667163372,0,0,0,2.51999998092651,0,0.0277777779847383,88.0199966430664,2,1.79999995231628,0.0629940778017044,0,0,5.57718801498413,0.377964466810226,0,2.95526051521301,36,0,0,0,0.400000005960464,2.30930733680725,0,1.30749583244324,0,0,0,0,0.681525647640228,0,3.30192732810974,0,0,0.59917026758194,5.65685415267944,0.125988155603409,0,6,0,0,23.4255065917969,0,11.9034748077393,0,0,0,452.600219726562,17.8069496154785,0,0,0,480.79052734375,0,0,564.630737304688,14.8069496154785
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,513.872619628906,6.64409589767456,178.294006347656,0,6.85337114334106,0.666666686534882,0.571411728858948,4.19837713241577,0.458181768655777,3.87279200553894,1.65096366405487,0.517970085144043,2.86036610603333,0,0,3,1.81676292419434,0,0,52.0400009155273,10,1.33160018920898,0.504473328590393,0.0680413842201233,0.25,0,0,0,0,0,0.102287016808987,-0.0191074348986149,0,4.16992521286011,-0.028151236474514,0,0,1.47827804088593,-0.00781844090670347,0,0,0,0,0,1.55802857875824,-0.0175044182687998,0,0,2.07593297958374,0,0.760079681873322,0,67,84,3,0,0,0,0,0.0680413842201233,0,7.11111116409302,0.16666667163372,0,0.20412415266037,0,0,0,2.72222232818604,0,0.0240562614053488,184.029998779297,1,1.70414197444916,0.0550550147891045,0,0,5.5206446647644,0.343221783638,0,2.88233089447021,42,0,0,0,0.400000005960464,2.18815040588379,0.0545544736087322,1.3642612695694,0,0,0,0,0.679777145385742,0,1.65096366405487,0,0,0.447884202003479,5.85380077362061,0.123998917639256,0,6,0,0.0157485194504261,17.4327297210693,2,11.2841081619263,0,0,0,498.368713378906,16.5682163238525,0,0,0,541.586669921875,0,0,677.832336425781,17.0104885101318
InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,22.8864154815674,0,0,0,4.28445720672607,0.5,0.0304290316998959,2.27005553245544,0,1.80209517478943,0,0,0.816496610641479,0,0,0,0,0,2,71.8399963378906,2,0,0,0,0,0,0,0,0.5,0,0.137647420167923,-0.026994975283742,0,3.32192802429199,-0.0670321434736252,0,0,0.40824830532074,0.0252034142613411,0,0,0,1,0,0,0,0,0,0,0,0.40824830532074,0,19,18,0,1,0,0,0,0,0,5,0,0,0,0,0,0,2.25,0,0,44.0400009155273,0,4,0,0,0,2.54816722869873,0.0527046285569668,0,1.08962440490723,16,0,0,0,0.333333343267441,0.515308678150177,0,0.149071201682091,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.26891422271729,1,5.43930244445801,0,0,0,72.651496887207,5.79864120483398,0,0.5,0,62.7831077575684,0,0,51.8413887023926,3.10693192481995
InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,1088.45776367188,24.373498916626,898.155883789062,0.655185341835022,13.8280630111694,1,0.750211536884308,9.1133918762207,0.899851620197296,8.00582599639893,0.825481832027435,0.687176108360291,6.52515745162964,0,0,2,4.95518445968628,0,3,115.099998474121,24,3.26609754562378,2.21333169937134,1.2958699464798,0,0,0,1,0,0,0.642545998096466,-0.335987865924835,0,5.24792766571045,-0.0814930200576782,0,0,2.96685934066772,0.313402324914932,0,0,0,4,0,3.86401534080505,-0.21273709833622,0,0,4.1025915145874,0,1.22990751266479,0.214076176285744,362,807,2,1,0,0,0,0.383682519197464,0,15.3900003433228,0.359116762876511,0,0.523541152477264,0.0840206891298294,0,0,7.13580226898193,0,0.11298480629921,682.090026855469,0,3.98615908622742,0.107274606823921,0,1,9.92953872680664,0.381352722644806,0,5.57080984115601,94,0,1.21644043922424,1,0.5,3.79405236244202,0.0421064645051956,2.55986714363098,2,0,0,0,1.64156377315521,0,5.69722318649292,0,1,0.817192554473877,6.41287565231323,0.423421412706375,0,3,1,0.205031365156174,24.3122978210449,0,23.9585838317871,0,0,0,876.030517578125,33.1168899536133,0,0.858374238014221,1,1002.52374267578,0.851924121379852,5,1336.04174804688,30.2268962860107
InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,620.398010253906,11.9931087493896,358.952758789062,0,8.97469139099121,1,0.466725438833237,5.77438688278198,0.422864824533463,4.57458591461182,0.333333343267441,0.346078842878342,3.91745018959045,0,0,2,2.49884915351868,0,2,62.0999984741211,15,1.73876953125,1.1175240278244,0.706875443458557,0,0,0,0,0,0,0.108813434839249,-0.0231893844902515,0,4.58496236801147,0.0153174884617329,1.15470051765442,0,1.58205497264862,-0.026459775865078,0.63245552778244,0,0,0,0,1.86607563495636,-0.0282084848731756,0,0,1.84254634380341,0,0.606493055820465,0,138,210,4,0,0,0,0,0.0833333358168602,0,10.0833330154419,0.117851130664349,0,0.107038088142872,0,0,0,4.88888883590698,0,0.0277777779847383,229.050003051758,0,2.77777767181396,0.0248451996594667,0,0,6.46753835678101,0.249071195721626,0.16666667163372,3.28094267845154,54,0,0.894427180290222,2,0.5,2.21294140815735,0.0333333350718021,1.45126187801361,1,0,0,0,0.776368796825409,0,3.30192732810974,0,0,0.451580822467804,5.65685415267944,0.204993769526482,0,6,0,0.0797359496355057,14.6289024353027,0,13.9654760360718,0,0,0,511.828674316406,16.8826694488525,1,0.125,0,564.584716796875,0,0,705.663391113281,17.3254795074463
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,53.0506248474121,0,0,0,4.40577745437622,0.5,0.115470051765442,2.8938467502594,0.100000001490116,2.38962864875793,0,0,1.64384686946869,0,0,1,1.12993609905243,0,0,25.7800006866455,2,0.288675129413605,0,0,0,0,0,0,0,2,0.126900359988213,-0.0846203714609146,0,3.58496260643005,0.0128357857465744,0.666666686534882,0,0.40824830532074,0.00833440199494362,1,0,0,0,0,0.433012694120407,0,0,0,0,0,0.288675129413605,0.144337564706802,29,26,2,0,0,0,0,0.144337564706802,0,4.16666650772095,0,0,0,0.0333333350718021,0,0,1.63265311717987,0,0.0333333350718021,91.0199966430664,0,0.979591846466064,0,0,0,3.54912781715393,0.100000001490116,0.5,1.79694473743439,26,0,0,0,0.333333343267441,1.10355484485626,0,0.589406788349152,0,0,2,0,0.315737873315811,0,1,0,0,0.0666666701436043,1,0,0,0,0,0,6.71997594833374,0,6.66474103927612,0,0,0,177.625076293945,8.02472877502441,1,0,0,182.786804199219,0,4,206.013076782227,2
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,331.779632568359,7.13110399246216,165.736129760742,0,6.85337114334106,0.666666686534882,0.685956180095673,4.19837713241577,0.674776256084442,3.92232084274292,0.5,0.380187124013901,2.67818427085876,0,0,0,1.85662066936493,0,2,,8,1.12507581710815,0.464615613222122,0,0,0.5,0,1,0.25,0,0.191486939787865,-0.0655553415417671,0,4.16992521286011,0.017064917832613,0,0,1.38960480690002,-0.0702171847224236,0,0,0,1,0,1.48102939128876,-0.0103435898199677,0,0,1.5398815870285,0,0.788675129413605,0.117851130664349,68,87,0,1,0,0,0,0.185892507433891,1,7.11111116409302,0.16666667163372,0,0.20412415266037,0.125,0,1,2.72222232818604,0,0.118401698768139,124.059997558594,0,1.70414197444916,0.0735943987965584,0,0,5.27291202545166,0.419733047485352,0,3.20462822914124,42,0,0.333333343267441,0,0.400000005960464,2.7559826374054,0.0372678004205227,1.91718125343323,0,0,0,0,1.20842349529266,1,0,0,0,0.425992429256439,1.41421353816986,0.109920993447304,0,0,0,0,17.7566547393799,0,14.1112432479858,1,0,0,458.732238769531,22.1411895751953,0,0.5,0,511.059204101562,0,2,636.030700683594,14.6355266571045
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,343.092742919922,2.33237051963806,75.6475601196289,0,5.98312759399414,0.333333343267441,0.288675129413605,3.80453038215637,0.222222223877907,3.23902487754822,1,0.19245009124279,2.54033637046814,0,0,2,1.50166130065918,0,0,52.0400009155273,8,1.02437734603882,0.333333343267441,0.0833333358168602,0.333333343267441,0,0,0,0,0,0.0592666864395142,-0.0122258914634585,0,4,-0.0292183607816696,0,0,1.13807117938995,0.0122258914634585,0,0,0,0,0,1.04044008255005,-0.000414981157518923,0,0,1.13807117938995,0,0.471404522657394,0,54,60,4,0,0,0,0,0.0833333358168602,0,6.125,0.16666667163372,0,0.16666667163372,0,0,0,2.51999998092651,0,0.0277777779847383,200.020004272461,0,1.48760330677032,0.0320750139653683,0,0,4.46410179138184,0.16666667163372,0,2.40470051765442,36,0,0,0,0.25,1.62891709804535,0.0277777779847383,0.996011316776276,0,0,0,0,0.51089733839035,0,3.96540641784668,0,0,0.286372244358063,4.29827976226807,0.0641500279307365,0,6,0,0.00925925932824612,8.7199764251709,2,8.33237075805664,0,0,0,377.296203613281,10.664740562439,0,0,0,401.463745117188,0,0,480.260833740234,9.02472877502441
InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,2907.99926757812,35.4911079406738,2313.82104492188,0,12.9827632904053,1,1.33495843410492,9.25401973724365,2.0941755771637,8.66962051391602,10.6712808609009,2.83492112159729,7.77773332595825,0,0,1,7.16763401031494,0,2,45.8199996948242,37,6.44055080413818,4.93668413162231,3.95706343650818,0,0,0,0,0,0,0.0651353448629379,0.00671140290796757,0,5.24792766571045,-0.0227158647030592,0,0,3.5546669960022,-0.0147821716964245,0,0,6,0,0,6.40637397766113,-0.0017043260158971,0,0,10.1799898147583,0,1.327721118927,0,264,596,9,1,0,0,0,0.234708055853844,0,12.7190084457397,0.440702944993973,0,0.556452393531799,0,0,0,4.77685928344727,0,0.0865562632679939,619.030029296875,0,1.91920030117035,0.171763509511948,0,0,9.95986270904541,0.548986315727234,0,6.06482315063477,110,0,0,0,0.5,4.69783401489258,0.125559389591217,3.70234870910645,0,0,0,0,2.8791196346283,0,11.3588514328003,0,0,2.20071029663086,23.7199459075928,1.37704575061798,0,10,0,0.903378665447235,20.9089260101318,0,23.2731170654297,0,6,0,1428.90856933594,34.7710227966309,0,0.5,0,1781.34252929688,0,0,2711.5166015625,38.8269233703613
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%2C3-4H2,2677.8310546875,42.1304550170898,2071.3046875,0,13.4996356964111,1,5.94472932815552,8.34304141998291,5.07513189315796,8.34166049957275,4.4615421295166,5.51774215698242,6.90099382400513,1.85053586959839,0,0,4.82265472412109,0,2,62.6800003051758,30,4.03859043121338,2.42504143714905,1.55934536457062,0,0,0,2,0,0,0.508817732334137,-0.194331899285316,0,5.16992521286011,-0.0395347066223621,0,0,5.07260036468506,-0.0138863427564502,0,0,2,2,0,5.97718906402588,0.00565024605020881,0,0,8.53145694732666,0,2.13230037689209,0.0641500279307365,235,567,0,0,0.20412415266037,0,0,0.347716152667999,0,14.4099721908569,1.06674861907959,0,0.615596115589142,0.0372678004205227,1,0,5.17479181289673,0.20412415266037,0.184332758188248,478.079986572266,4,2.65927982330322,0.278502225875854,0,2,12.8249940872192,2.80946946144104,0,7.62444305419922,96,0.454568654298782,0,0,0.5,8.20241355895996,1.65731203556061,6.16645097732544,1,0.584445416927338,0,0,3.44831490516663,1,3.96540641784668,2,0,2.69017839431763,6.99928522109985,1.70590054988861,0.730296730995178,2,0,1.16393792629242,56.8876953125,0,31.5867538452148,3,0,0,1708.55078125,73.2724914550781,0,0.25,2,2025.01196289062,0,2,2885.89379882812,90.4400482177734
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,84.6071166992188,0,0,0,4.24264049530029,0,0,3,0,2.12132024765015,0,0,1.5,0,0,0,1.06066012382507,0,0,18.4599990844727,3,0.75,0,0,0,0,0.333333343267441,0,0,0,0.363465756177902,-0.181732878088951,0,3.58496260643005,-0.181732878088951,0,0,0,0.181732878088951,0,0,0,4,0,0,0,0,0,0,0,0,0,36,27,0,0,0,0,0,0.125,0,4.16666650772095,0,0,0,0,0,0,2.22222232818604,0,0.0416666679084301,166.020004272461,0,1.33333337306976,0,2,0,3.6449236869812,0,0,2.15470051765442,24,0,0,0,0,1.22474491596222,0,0.744016945362091,0,0,0,0,0.439826399087906,0,3.30192732810974,0,0,0.25,0,0,0,0,0,0,7.54893827438354,0,7.32836771011353,0,0,0,169.214233398438,7.32836771011353,0,0,0,169.141845703125,0,4,169.141845703125,3.77446913719177
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0,0,0,0,4.5,1,0,2,0,3,0,0,0,0,0,0,0,0,0,20.2299995422363,0,0,0,0,0,0,0,0,0,0,0.0706992447376251,-0.0160443913191557,1.5,3.32192802429199,-0.0193052291870117,0,0,0,0,0,0,1,0,0,0,0,3,0,0,0,2,0,12,16,0,0,0.5,0,0,0,0,5,0,0,0,0,1,0,1,0,0,176.009994506836,0,,0,0,0,3.94721364974976,1.17082035541534,0,1.72360682487488,20,0.223606795072556,0,0,0.5,2.17082047462463,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5.77446889877319,0,4.33209180831909,0,0,0,154.24462890625,6.99627590179443,3,0,0,141.682571411133,0,3,159.966644287109,0
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InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,15.285120010376,0,0,0,3.41421365737915,0.5,0,1.91421353816986,0,1,0,0,0.5,0,0,0,0,0,0,23.7900009155273,1,0,0,0,0,0,0,0,0,0,0.097551591694355,-0.0246754568070173,0,3,-0.0208298843353987,1.41421353816986,0,0,-0.00327045749872923,0,0,0,0,0,0,0,0,0,0,0,0,0,14,10,0,0,0,0,0,0,0,4,0,0,0,0,0,0,3,0,0,24.0100002288818,0,4,0,0,1,2.23167061805725,0,0,0.920530200004578,10,0,0,0,0.333333343267441,0.333223581314087,0,0.0912870913743973,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,4.35998821258545,0,3.16618514060974,0,0,0,80.1797943115234,2.16618514060974,0,0,1,62.993824005127,0,0,38.3469696044922,1.16618525981903
InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,762.645141601562,20.6774616241455,485.518005371094,0.25,10.0080718994141,1,0.710035920143127,6.03658103942871,0.826527535915375,5.60576343536377,2.38110160827637,0.74670273065567,4.13821697235107,0,0,3,3.31346035003662,0,4,91.6399993896484,19,1.93341875076294,1.08348917961121,0.54997193813324,0,0,0,0,0,0,0.133275166153908,0.0233734399080276,0,4.70043992996216,-0.0128728020936251,0.908560276031494,0,2.51677393913269,-0.023071276023984,1.88988161087036,0,1,0,0,3.77983808517456,-0.0905917957425117,0,0,4.35032272338867,0,1.13128232955933,0,119,234,3,2,0,0,0,0.0680413842201233,0,11.0769233703613,0.429300367832184,0,0.146608799695969,0,0,0,4.48148155212402,0,0.0240562614053488,205.059997558594,0,2.47933888435364,0.0455728359520435,0,0,6.75947093963623,0.328635036945343,0,3.42152738571167,62,0,0,0,0.5,2.43548393249512,0.086066298186779,1.67000353336334,0,0,0,0,1.0071976184845,0,2.38110160827637,0,0,0.484665840864182,4.58575630187988,0.183000296354294,0,5,0,0.07236647605896,16.8178520202637,0,15.5462341308594,0,0,0,529.473999023438,21.5420475006104,1,1.44224953651428,0,603.23193359375,0,1,803.134460449219,22.6538467407227
InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,623.486877441406,10.3807144165039,248.72021484375,0.333333343267441,8.10444831848145,0.75,0.364492356777191,5.36370325088501,0.378715604543686,4.05680131912231,0,0.299803733825684,3.36260867118835,0,0,0,2.27177762985229,0,2,65.3399963378906,15,1.5618349313736,1.20710682868958,0.603553414344788,0,0,0,0,0,0,0.125104576349258,-0.0555891506373882,0,4.45943164825439,0.039472121745348,0,0,0.985598564147949,-0.023014223203063,0,0,0,5,0,1.15226519107819,-0.0435129255056381,0,0,0.986532926559448,0,0.40824830532074,0,112,158,0,0,0,0,0,0,0,9.09090900421143,0,0,0,0,0,0,4.79289960861206,0,0,331.059997558594,0,2.84444451332092,0,0,0,6.14088487625122,0.200000002980232,0.200000002980232,3.53005933761597,48,0,2,2,0.428571432828903,2.42417883872986,0,1.67962336540222,2,0,0,0,1.0535089969635,0,5.23410606384277,0,0,0.648854851722717,0,0.419041931629181,0,1,0,0.114640727639198,13.9888906478882,0,13.4916486740112,0,0,0,452.192657470703,15.4364137649536,0,0.142857149243355,0,488.458953857422,0,4,577.057800292969,17.6854667663574
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1003.67889404297,12.9965543746948,689.641540527344,0,10.6733617782593,1,0.447398453950882,7.23718357086182,0.456324309110641,6.48749780654907,1.53261888027191,0.496450453996658,4.93752384185791,0,0,4,3.60103964805603,0,0,61.2700004577637,18,3.21497464179993,1.65425360202789,1.06531405448914,0.100000001490116,0,0,0,0,0,0.213800460100174,-0.0819087252020836,0,4.90689039230347,-0.0190132036805153,0,0,1.62954914569855,-0.00982477143406868,0,0,0,0,0,1.96420383453369,-0.0827856585383415,0,0,2.76322031021118,0,0.985598564147949,0,240,404,8,0,0,0,0,0.16666667163372,0,11.484375,0,0,0.284517794847488,0,0,0,5.36507940292358,0,0.0555555559694767,574.030029296875,0,3.5,0.054755475372076,1,0,8.1817512512207,0.328532844781876,0,4.62833309173584,74,0,0,0,0.5,3.24013328552246,0,1.99590170383453,0,0,0,0,1.20782077312469,0,8.69190216064453,0,0,0.826755523681641,12.3619976043701,0.312006711959839,0,12,0,0.158763229846954,16.4944458007812,2,16.9965553283691,0,0,0,824.628967285156,22.9931087493896,0,0,0,916.785034179688,0,0,1170.47814941406,19.9931087493896
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,3129.35107421875,48.5167007446289,3038.03564453125,0.142857149243355,17.8111896514893,0.833333313465118,1.58810973167419,12.134560585022,2.07750344276428,10.5183887481689,6.07259321212769,2.29982614517212,8.74588203430176,0,0,4,7.4295015335083,0,2,143.539993286133,39,6.05354070663452,4.52721548080444,3.21356129646301,0,0,0,0,0,0,0.494998961687088,-0.234554275870323,0,5.64385604858398,-0.0820998996496201,0,0,3.68395328521729,0.202970936894417,0,0,1,4,0,5.71374607086182,-0.180434942245483,0,0,8.25113487243652,0,1.43883216381073,0.117851130664349,454,1453,6,1,0,0,0,0.274971663951874,0,19.7530860900879,0.441638320684433,0,0.521347045898438,0.102062076330185,0,0,9.27392292022705,0,0.136952355504036,1249.08996582031,0,4.646399974823,0.158318534493446,0,0,14.0170516967773,0.720680296421051,0.5,8.43447875976562,128,0,1.06365919113159,0,0.454545468091965,6.27945184707642,0.11977531015873,4.64748382568359,1,0,2,0,3.2766969203949,0,10.7901973724365,0,0,2.07356119155884,16.6691360473633,1.25968253612518,0,8,2,0.75514817237854,35.6655807495117,0,33.4401702880859,0,2,1,1819.88635253906,48.4412994384766,0,0.801725924015045,0,2170.0224609375,0,7,3062.677734375,52.4374351501465
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0,0,0,0,3.5773503780365,1,0,1.73205077648163,0,1.73205077648163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.146240457892418,-0.109680347144604,0,3,0.0365601144731045,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.577350258827209,0,9,9,0,0,0,0,0,0,0,4,0,0,0,0,0,0,1.33333337306976,0,0,4.03000020980835,3,,0,0,0,3.97903060913086,0.841697573661804,0,1.96396100521088,12,0,0,0,0.5,2.22692251205444,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27.1382598876953,0,8.85521221160889,1,0,0,177.885971069336,26.1382598876953,0,0,0,151.20263671875,0,0,105.975578308105,0
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,743.60791015625,10.9962759017944,491.456451416016,0,8.38890552520752,0.75,0.457979053258896,5.89817810058594,0.592117011547089,4.91881608963013,1.65096366405487,0.54393869638443,4.09520864486694,0,0,3,3.47019290924072,0,0,18.4599990844727,14,2.41545534133911,1.60457706451416,1.09054040908813,0,0,0.5,0,0,0,0.345550060272217,-0.256507307291031,0,4.58496236801147,0.0878866985440254,1.86186528205872,0,1.32770919799805,0.000784293108154088,0.669432938098907,0,1,2,0,2.12406396865845,-0.00987768638879061,0,0,2.34669089317322,0,0.537457466125488,0.117851130664349,140,197,3,0,0,0,0,0.234708055853844,0,8.59171581268311,0.0833333358168602,0,0.310301214456558,0.0294627826660872,0,0,3.80622839927673,0,0.0580769516527653,397.019989013672,0,1.85950410366058,0.0647992268204689,2,1,6.74721813201904,0.235702261328697,0,3.8936824798584,60,0,0,0,0.428571432828903,2.68041300773621,0.0138888889923692,1.81702029705048,0,0,0,0,1.23458707332611,0,5.57554531097412,1,0,0.725934505462646,8.83114051818848,0.385899424552917,0,6,0,0.20709490776062,13.5489377975464,0,14.3283681869507,0,0,0,621.01220703125,19.1028366088867,0,0,1,700.18017578125,0,0,916.058227539062,15.3283681869507
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,1777.88549804688,66.7092361450195,1010.91735839844,0,10.1712083816528,0.5,2.32791471481323,6.00210618972778,3.11297369003296,5.36768674850464,9.12546539306641,3.9619312286377,5.13947534561157,0,0,6,3.43868207931519,0,0,9.22999954223633,23,1.98532402515411,1.01792728900909,0.34362655878067,0,0,0,0,0,0,0.433054327964783,-0.089167982339859,0,4.70043992996216,-0.184420570731163,0,0,3.48826050758362,-0.0211005117744207,1.78549027442932,0,0,0,0,5.19171476364136,0.028040973469615,0,0,7.23896408081055,0,1.09833323955536,0,117,220,0,0,0,0,0,0.0370370373129845,0,11.0769233703613,0.601579308509827,0,0.211374327540398,0,0,0,4.02216053009033,0,0.015625,100.059997558594,5,1.77514791488647,0.0949643030762672,1,0,10.0777149200439,0.759714424610138,0,4.947105884552,64,0,0,0,0.333333343267441,3.99298191070557,0.379292339086533,3.61572241783142,0,0,0,0,2.03931617736816,0,0,0,0,1.01965808868408,0,0.462954044342041,0,6,0,0.136512726545334,52.3382377624512,0,23.4228706359863,0,0,0,1081.01147460938,39.1815567016602,1,0,0,1252.58203125,0,0,1754.67395019531,79.8965454101562
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,1355.23425292969,16.3838348388672,911.324462890625,0,9.54360580444336,0.75,0.734138429164886,6.84333658218384,1.04644501209259,6.28625202178955,5.14592981338501,1.19005692005157,5.42673015594482,0,0,1,4.83833599090576,0,0,39.1599998474121,21,4.03695344924927,2.77318382263184,1.97690010070801,0,0,0,0,0,0,0.187851876020432,-0.0718395113945007,0,4.80735492706299,-0.0220973119139671,0,0,2.13240456581116,-0.0350147001445293,0,0,2,0,0,3.73455214500427,0.054889589548111,0,0,5.21580028533936,0,0.894173979759216,0.0785674229264259,171,274,7,0,0,0,0,0.37359693646431,0,9.2421875,0.191638320684433,0,0.648104131221771,0.0255155190825462,0,0,3.53875231742859,0,0.110759600996971,443.019989013672,0,1.546875,0.144879311323166,0,0,7.52705049514771,0.358413755893707,0,4.51230764389038,78,0,0,0,0.428571432828903,3.35381817817688,0.0548540242016315,2.40281534194946,0,0,0,0,1.74249362945557,0,7.31527996063232,0,1,1.19888663291931,14.2854290008545,0.643220901489258,0,10,0,0.374415785074234,15.1344566345215,1,16.8303699493408,0,4,0,893.448669433594,24.660737991333,0,0,0,1068.49621582031,0,0,1542.29211425781,22.660737991333
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,601.969177246094,26.721622467041,609.612976074219,0,12.9852809906006,1,0.290619105100632,8.18198013305664,0.3820461332798,6.1819806098938,0,0.367020457983017,4.15165042877197,0,0,0,2.78033018112183,0,1,54.5699996948242,18,1.81066012382507,1.46783006191254,0.640165030956268,0,0,1.5,0,0,0,0.550389409065247,-0.579319775104523,0.300000011920929,5.08746290206909,0.583196222782135,5.55088710784912,0,1.43566012382507,-0.310027956962585,0,0,0,9,0,2.03033018112183,-0.000262431451119483,0,0,1.88832521438599,0,0.926776707172394,0,236,616,0,0,0.176776692271233,0,0,0,0,17,0,0,0,0,0,0,11.1111106872559,0,0,1577.05004882812,0,9.67901229858398,0,3,0,11.6681098937988,0.182665541768074,0,7.08333921432495,68,0.0186432246118784,0,0,0.5,4.42542695999146,0,2.61653876304626,0,0,0,0,1.3947879076004,0,8.99300861358643,0,0,0.883842825889587,0,0.607617795467377,0,6,0,0.286433756351471,25.7482891082764,0,26.7372817993164,0,0,0,580.131408691406,28.3796081542969,3,0,0,571.311096191406,1.5,6,599.830810546875,26.721622467041
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,456.203704833984,14.1548585891724,352.3583984375,0,9.56047821044922,0.75,0.310619026422501,5.61259078979492,0.264670431613922,4.52505731582642,0.333333343267441,0.170104831457138,3.05285143852234,0,0,0,1.92534029483795,0,2,82.3300018310547,13,0.897568464279175,0.40824830532074,0.272165536880493,0,0,0,2,0,0,0.348159313201904,-0.188544556498528,0.142857149243355,4.58496236801147,0.0662395134568214,1.43721640110016,0,1.40652620792389,-0.0458924546837807,1.3731781244278,0,0,2,,1.65096294879913,-0.0348978824913502,0,0,1.36094164848328,0,0.810617208480835,0,120,224,0,0,0,0,0,0,0,12,0.117851130664349,0,0,0,0,0,6.50887584686279,0,0,352.059997558594,0,5.32544374465942,0,0,0,7.01956462860107,0.2597696185112,0.333333343267441,3.45063447952271,48,0,1.41421353816986,2,0.428571432828903,2.11565542221069,0.0141421351581812,1.07210111618042,1,0,0,0,0.49933648109436,0,0.25,1,0,0.203299522399902,1.89148318767548,0.0889275372028351,0,0,1,0.0442964099347591,15.4033708572388,0,13.2423791885376,0,0,0,429.593597412109,16.3493118286133,2,0.577757060527802,0,439.587432861328,0,4,496.641296386719,16.4600296020508
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,937.596557617188,12,512.161071777344,1.5,7.47469139099121,1,5.20491981506348,5.31551504135132,6.78556060791016,5.18884658813477,0,7.15731143951416,3.50498390197754,0,0,0,2.86602544784546,0,0,50.9300003051758,18,1.41421353816986,0.5,0,0,0,0,0,0,0,0.229506134986877,-0.193208903074265,0,4.45943164825439,0.241666406393051,0,0,2.75547456741333,-0.274789959192276,0,0.866025388240814,0,3,0,3.98138046264648,0.111579388380051,0,0.433012694120407,4.25974035263062,0,1.02923774719238,0,86,139,0,0,0.0962250456213951,0,0.670820415019989,0.70710676908493,0,6.50887584686279,0.644337594509125,0.899999976158142,2.00969266891479,0,0,0,1.83673465251923,0.144337564706802,1.13841998577118,515.049987792969,0,0.87791496515274,3.33132171630859,0,0,8.15066719055176,2.00590062141418,0,6.84053421020508,68,0.146969377994537,0,0,0.5,7.56757068634033,1.16590058803558,7.19453144073486,3,0.220454081892967,0,0,5.42447853088379,0,4.94815444946289,0,0,2.27683997154236,0,0.804984450340271,0,0,0,0,23.8581314086914,0,25.9042739868164,0,0,0,640.454650878906,28.8933944702148,0,0,0,812.268615722656,0,6,825.699401855469,30.0129337310791
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,1523.81433105469,27.4274806976318,1186.849609375,0,11.1209554672241,0.75,0.86837100982666,7.79202508926392,1.26510524749756,7.00480175018311,7.27411651611328,1.53904378414154,6.20495128631592,0,0,3,5.53831052780151,0,1,48.6699981689453,26,4.54519033432007,3.19207620620728,2.23402881622314,0,0,0.908560276031494,1,0,0,0.618269681930542,-0.32693549990654,0,5,-0.0773428231477737,0.964192509651184,0,2.62204074859619,0.223542675375938,1.78549027442932,0,2,2,0,4.64096927642822,-0.139264136552811,0,0,6.89129686355591,0,1.03025674819946,0.117851130664349,192,387,3,0,0,0,0,0.264777004718781,0,11.1111106872559,0.247193872928619,0,0.499433964490891,0.0340206921100616,0,0,4.34911251068115,0,0.0802099108695984,544.039978027344,0,1.86121261119843,0.118268802762032,2,0,8.77925777435303,0.397414088249207,0,5.07103681564331,88,0,0,0,0.428571432828903,3.71108555793762,0.0586770139634609,2.74800634384155,0,0,0,0,2.00415182113647,0,3.68599390983582,0,1,1.38874006271362,11.7452392578125,0.789670526981354,0,7,0,0.462070286273956,19.0978755950928,0,20.3246440887451,0,2,0,897.082885742188,29.7632961273193,1,0,1,1082.38208007812,0.766309440135956,1,1581.59851074219,30.5377655029297
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,496.295166015625,4.33237028121948,175.91911315918,0,6.85337114334106,0.666666686534882,0.602670907974243,4.19837713241577,0.524786233901978,3.87279200553894,1.65096366405487,0.638621687889099,2.86036610603333,0,0,3,1.81676292419434,0,0,26.0200004577637,10,1.33160018920898,0.504473328590393,0.0680413842201233,0,0,0,0,0,0,0.0269169583916664,-0.00876344181597233,0.200000002980232,4.16992521286011,-0.00417229766026139,2.44948983192444,0,1.47827804088593,-0.000505343312397599,2.80396580696106,0,2,0,0,1.55802857875824,-1.74767610587878e-05,0,0,2.07593297958374,0,0.760079681873322,0,67,84,3,0,0,0,0,0.0680413842201233,0,7.11111116409302,0.16666667163372,0,0.20412415266037,0,0,0,2.72222232818604,0,0.0240562614053488,328.010009765625,0,1.70414197444916,0.0620014108717442,0,0,5.80940103530884,0.394337564706802,0,3.02670907974243,42,0,0,0,0.400000005960464,2.36004233360291,0.0481125228106976,1.43473982810974,0,0,0,0,0.759900152683258,0,1.65096366405487,0,0,0.524786233901978,5.85380077362061,0.148059085011482,0,4,0,0.0138888889923692,9.35998821258545,1,9.16618537902832,0,0,0,475.755249023438,12.3323707580566,2,0,0,513.632202148438,0,2,646.986633300781,10.498556137085
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,11185.0244140625,257.476348876953,5540.1494140625,0,16.0773506164551,1,21.6349868774414,9.1160249710083,46.4662895202637,11.7900638580322,0,95.3409118652344,13.9834394454956,5.41988611221313,0,0,12.7873115539551,0,0,0,70,11.3360023498535,8.92353630065918,6.01158380508423,0,0,0,0,0,0,0.537679433822632,0.0640422403812408,0,5.39231729507446,-0.113140396773815,0,0,17.9416656494141,-0.516125321388245,0,0,8,0,0,37.7298583984375,0.0987905934453011,0,0.134668782353401,74.986930847168,0,4.779700756073,0.875347077846527,218,612,0,0,0.716506361961365,20.1674957275391,0,3.41489005088806,0,13.4399995803833,5.76606512069702,0.134668782353401,10.5035638809204,0.937809228897095,9,0,2.22222232818604,2.41790843009949,3.85983943939209,256.109985351562,11,0.473372787237167,12.4850835800171,0,0,17.550178527832,5.49936676025391,0,9.85243892669678,164,0.850397050380707,0,0,0.5,13.0620403289795,7.32742929458618,15.9948968887329,0,3.20014452934265,0,0,14.6378126144409,0,0,0,0,13.1021499633789,0,10.4271688461304,0,2,0,7.06581735610962,105.840286254883,0,46.4691123962402,1,0,0,3737.89013671875,125.025894165039,0,0,0,5521.00732421875,0,0,10761.94140625,277.422973632812
InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,1555.29614257812,38.2806015014648,1564.53173828125,0,16.27565574646,1,0.586177706718445,10.3462448120117,0.709533154964447,10.0355644226074,6.34884834289551,0.65148651599884,6.67153072357178,0,0,5,5.80589246749878,0,2,162.809997558594,29,4.12524223327637,3.39449071884155,2.17660784721375,0,0,0,2,0,0,0.732638657093048,-0.532015383243561,0.125,5.45943164825439,0.327486306428909,0.534522473812103,0,3.07525610923767,-0.145696371793747,3.29121708869934,0,0,0,0,4.62275695800781,-0.0514290630817413,0,0,5.64115619659424,0,2.05807828903198,0.117851130664349,356,1085,2,1,0,0,0,0.20412415266037,0,18.3402652740479,0.25,0,0.407100260257721,0.0340206921100616,0,0,8.203125,0,0.0434052012860775,627.109985351562,0,5.55149745941162,0.0508345440030098,0,0,11.4571542739868,0.488340705633163,4.0612621307373,5.8409686088562,110,0,0.817190229892731,2,0.5,3.9720447063446,0.0205692183226347,2.12755227088928,0,0,3,0,1.39950120449066,0,1,0,1,0.76995187997818,4.26370668411255,0.457437932491302,0,3,2,0.236771956086159,28.0322742462158,0,27.2633380889893,0,0,0,1058.01403808594,40.1103553771973,2,0.814325273036957,2,1215.79016113281,0.872871577739716,4,1655.97241210938,35.4770164489746
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%29,1862.20043945312,22.0494575500488,1333.93005371094,0,11.2840929031372,0.75,1.09627652168274,7.66470384597778,1.42181015014648,7.31932067871094,6.63197565078735,1.67777323722839,6.49783277511597,0,0,3,5.37681531906128,0,0,64.9000015258789,27,4.59739637374878,3.23006272315979,2.27184391021729,0,0.766309440135956,0,1,0.5,0,0.292482435703278,-0.197185978293419,0.142857149243355,5,0.0178938657045364,1.44903707504272,0,3.26379370689392,0.0129314642399549,3.57098054885864,0,0,0,0,5.12007713317871,0.0271307341754436,0,0,7.59804582595825,0,1.29174244403839,0.0785674229264259,197,390,3,0,0,0,0,0.381648242473602,1,11.1111106872559,0.393802672624588,0,0.715386986732483,0.0279508493840694,0,1,4.03292179107666,0,0.107306219637394,601.049987792969,0,1.76454293727875,0.158119574189186,0,0,9.07369136810303,0.544305682182312,0.908560276031494,5.02280521392822,90,0,0.877205312252045,0,0.428571432828903,3.87142848968506,0.104772321879864,2.75342798233032,1,0,2,0,1.88050019741058,0,1.31037068367004,0,0,1.29223620891571,6.98857831954956,0.734294235706329,0,7,0,0.419887095689774,17.7999401092529,0,19.6618518829346,0,2,0,1097.794921875,29.9080028533936,2,0,0,1326.95532226562,0,2,1971.12048339844,29.8803844451904
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,182.736328125,0,0,0,5.154700756073,0.5,1.4578629732132,2.64273452758789,0,2.48803377151489,1,0,1.33333337306976,0,0,0,0,0,0,0,4,0,0,0,0,0,0,2,0,0,0.134521722793579,-0.0448405742645264,0,3.58496260643005,-0.0672608613967896,0,0,1.33333337306976,0.0448405742645264,0,0,0,0,0,0,0,0,0,0,0,0.666666686534882,0,24,29,0,0,0,0,0,0,0,6,0.333333343267441,0,0,0,0,0,2.22222232818604,0,0,5.03999996185303,4,3,0,0,0,5.53557348251343,0.642857134342194,0,2.51778674125671,22,0,0,0,0.333333343267441,2.41960763931274,0.413265317678452,1.28571426868439,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36.8510131835938,0,12.8069496154785,0,0,0,374.542022705078,29.2324562072754,0,0,2,360.666381835938,0,0,356.131713867188,34.8510131835938
InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,1252.08801269531,17.6604595184326,877.153076171875,0,13.7591485977173,1,1.70910513401031,8.32620429992676,1.47411918640137,8.04465103149414,1.68811810016632,1.23479688167572,5.83364200592041,1.05076396465302,0,3,3.32828211784363,0,1,46.5299987792969,24,2.62179136276245,1.36887848377228,0.805052697658539,0,0,0,1,0,0,0.351485431194305,-0.176328077912331,0.982593178749084,5.16992521286011,0.00638552056625485,5.74553537368774,0,4.08338117599487,0.0134964166209102,4.08059597015381,0,2,3,0,3.41538190841675,0.00731182703748345,1.4622209072113,0,3.67450094223022,0,2.03019595146179,0,290,705,3,0,0.20412415266037,0,0,0.0680413842201233,0,16.0555553436279,0.814774572849274,0,0.184195280075073,0,1,0,6.96320009231567,0.20412415266037,0.0240562614053488,1294.03002929688,0,5.26748991012573,0.0579334497451782,1,0,11.6170816421509,1.37268006801605,0,6.26211738586426,86,0.176776692271233,0,0,0.5,5.4100022315979,0.144213959574699,3.12628388404846,0,0.0322748608887196,0,0,1.66597950458527,0,4.92238664627075,0,0,1.07921051979065,8.35253810882568,0.459984123706818,1.68811810016632,6,1,0.250452399253845,20.3234062194824,0,19.3283672332764,0,0,0,985.068664550781,27.434928894043,4,0.5,1,1079.22595214844,0.333333343267441,5,1394.06860351562,27.3209190368652
InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,1519.1923828125,27.5719432830811,1155.04479980469,0.333333343267441,10.5102252960205,0.800000011920929,1.58054578304291,7.36017322540283,2.04629731178284,6.1151123046875,0,2.25974726676941,4.88443088531494,0,0,0,3.84427785873413,0,0,82.3300018310547,18,2.94460463523865,1.40857458114624,0.946699976921082,0,0,0.111111111938953,1,0,0,0.516918659210205,-0.282930165529251,0,4.90689039230347,-0.218888372182846,0,0,1.39616239070892,0.335050463676453,0,0,0,8,0,1.9997581243515,-0.121891334652901,0,0,2.49206042289734,0,0.606493055820465,0,223,394,0,0,0,0,0,0.20412415266037,0,11.484375,0.117851130664349,0,0.131094351410866,0,0,0,5.91499996185303,0,0.0912870913743973,814.059997558594,0,3.5,0.0787234753370285,2,0,10.3172674179077,0.721074879169464,0,6.41568565368652,72,0,0,0,0.444444447755814,5.22879409790039,0.167705103754997,3.9660632610321,2,0,0,0,2.90135836601257,1,7.8177809715271,0,0,1.93110454082489,2.74635624885559,0.977958559989929,0,0,0,0.599136173725128,29.5244197845459,0,23.6123294830322,0,0,0,1196.32421875,35.8535461425781,0,0,0,1334.7373046875,0,8,1663.29089355469,31.5990962982178
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InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,45.2725982666016,1.33209192752838,16.9022789001465,0,4.56891393661499,1,0.234708055853844,2.78769373893738,0.136082768440247,2.6817479133606,0.5,0,1.60947573184967,0,0,0,1.13807117938995,0,1,26.2999992370605,2,0,0,0,0,0,0,1,0,0,0.272486239671707,-0.140153273940086,0,3.58496260643005,0.0391573421657085,0.5,0,0.666666686534882,-0.0263363141566515,1.15470051765442,0,0,1,0,0.666666686534882,-0.00891087669879198,0,0.16666667163372,0,0,0.577350258827209,0.333333343267441,34,28,0,0,0,0,0,0.16666667163372,0,4.16666650772095,0,0.0833333358168602,0,0.117354027926922,0,0,1.25,0,0.0340206921100616,114.019996643066,0,0.75,0,1,0,3.60095357894897,0.225592225790024,0,1.98310256004333,28,0,0,0,0.5,1.5046010017395,0,0.786754488945007,0,0,0,0,0.36615389585495,0,0,0,0,0,2,0,0,2,0,0,7.54893827438354,0,6.99627590179443,1,0,0,157.472045898438,7.77074480056763,1,0,1,167.345428466797,0.5,1,151.358871459961,2.33209204673767
InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,14470.1533203125,244.418197631836,15882.845703125,1.38262724876404,66.9766311645508,1,8.82629776000977,42.1016311645508,11.7920074462891,40.5711517333984,0,13.9089660644531,34.3945922851562,0,0,4,28.6150321960449,0,9,,178,20.5615653991699,14.6721992492676,10.8804445266724,0,0.794748783111572,0.311184942722321,13,0.469940841197968,0,2.85620522499084,-1.46926975250244,9.61655712127686,7.4918532371521,-0.313572555780411,13.488748550415,0,20.6087322235107,1.33364951610565,0,0,8,8,0,33.425163269043,-1.87802696228027,0,0,47.9801139831543,0,8.23192310333252,0.235702261328697,4148,45378,2,0,0,0,0,0.420313686132431,0,77.353515625,3.13955426216125,0,0.987238585948944,0.182574182748795,0,1,33.2376556396484,0,0.252492874860764,27334.279296875,0,17.3600959777832,0.409390330314636,3,0,54.5185317993164,4.58362340927124,1.59200274944305,31.0723571777344,480,0,2.99563217163086,4,0.5,26.2502517700195,1.07882487773895,18.2296810150146,6,0,0,0,13.0202074050903,0,4.63965225219727,1,0,7.98028755187988,0,5.26745414733887,0,21,4,3.26006364822388,106.711364746094,1,107.129119873047,19,0,0,7102.40185546875,165.036468505859,16,6.71020030975342,12,8488.927734375,4.41647577285767,16,12341.1025390625,208.834686279297
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,855.850769042969,10.9971113204956,586.114501953125,0,9.63998222351074,0.800000011920929,0.27578341960907,6.94948959350586,0.304558366537094,5.58542203903198,0.333333343267441,0.280080646276474,4.43265295028687,0,0,2,3.42303419113159,0,0,24.0599994659424,15,2.70790815353394,1.28445708751678,0.870790839195251,0,0,0,0,0,0,0.0539545640349388,0.000488764024339616,0,4.80735492706299,-0.0334424786269665,0,0,0.866025388240814,-0.00252466835081577,0,0,0,0,0,1.18728744983673,0.00620772875845432,0,0,1.33742988109589,0,0.40824830532074,0,212,343,10,0,0,0,0,0.20412415266037,0,10.5155553817749,0,0,0.144337564706802,0,0,2,5.77777767181396,0,0.0641500279307365,547.02001953125,0,3.59183669090271,0.0320750139653683,0,0,7.77350282669067,0.16666667163372,1,4.57136726379395,66,0,0,0,0.444444447755814,2.98205089569092,0,1.89875328540802,0,0,0,0,1.18730998039246,0,12.7378730773926,0,0,0.758903026580811,7.16293048858643,0.264043152332306,0,12,0,0.143186122179031,14.7199764251709,0,15.6923589706421,0,0,0,777.114624023438,18.9971122741699,0,0,0,848.119384765625,0,0,1019.50439453125,16.3294811248779
InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,2369.17456054688,35.5445671081543,2169.79638671875,0,14.6564893722534,1,1.13735711574554,10.3088617324829,1.73165678977966,8.69318008422852,5.45069169998169,2.1566309928894,7.49593687057495,0,0,2,6.51443958282471,0,0,,32,5.20581722259521,3.68484306335449,2.71211409568787,0,1.04004192352295,0,1,0.5,3,0.394490599632263,-0.27109369635582,0,5.39231729507446,0.113239862024784,1.62232732772827,0,2.72936582565308,-0.0135761387646198,0.791184723377228,0,2,3,0,4.92220067977905,-0.142531648278236,0,0,7.37294006347656,1,0.946699976921082,0.117851130664349,344,890,6,0,0,0,0,0.283505767583847,1,15.8790168762207,0.330933094024658,0,0.469534516334534,0.0258198883384466,0,1,7.51300716400146,0,0.0785259827971458,1344.06005859375,0,3.50459718704224,0.106506302952766,1,0,11.99001121521,0.461046248674393,1.04004192352295,7.18996572494507,108,0,1.88988161087036,0,0.5,5.00343227386475,0.106220729649067,3.74816632270813,0,0,3,0,2.76006531715393,0,9.47962951660156,0,0,1.89435625076294,13.6788063049316,1.12894260883331,0,7,0,0.68998509645462,23.5744094848633,0,25.3536548614502,2,0,0,1385.388671875,34.6274223327637,1,0,0,1636.57080078125,0,4,2301.59375,35.0462913513184
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0,0,0,0,3.5355339050293,0,0,2.5,0,1.76776695251465,0,0,1.25,0,0,0,0.883883476257324,0,0,9.22999954223633,0,0,0,0,0,0,0,0,0,0,0.168022021651268,-0.0895852074027061,0,3.32192802429199,0.00557419145479798,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0.176776692271233,20,15,0,0,0,0,0,0,0,3.20000004768372,0,0,0,0.102062076330185,0,0,1.44000005722046,0,0,149.009994506836,0,0.639999985694885,0,1,0,3.23667550086975,0,0,2.0773503780365,20,0,0,0,0,1.31947922706604,0,0.827350258827209,0,0,0,0,0.510310351848602,0,4.24264049530029,0,0,0,0,0,0,2,0,0,5.77446889877319,0,5.66418409347534,0,0,0,150.798736572266,5.66418409347534,0,0,0,150.494125366211,0,2,150.034713745117,0
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,96.8373794555664,3.66418385505676,66.9539566040039,0,5.5355339050293,1,0,3.41421365737915,0,2.06066012382507,0,0,1.20710682868958,0,0,0,0.676776707172394,0,0,49.689998626709,4,0.353553384542465,0.176776692271233,0,0,0,0,0,0,0,0.371823161840439,-0.141223073005676,0,3.80735492706299,-0.195368334650993,0,0,0,0.228310003876686,0,0,0,4,0,0,-0.0316665060818195,0,0,0,0,0,0,54,56,0,0,0,0,0,0,0,7,0,0,0,0,0,0,6,0,0,214.029998779297,0,6,0,1,0,4.13110256195068,0,0,2.209805727005,22,0,0,0,0.5,1.05958604812622,0,0.471249312162399,0,0,0,0,0.231161519885063,0,2.94168281555176,0,0,0.0912870913743973,0,0.020412415266037,0,0,2,0,9.32340717315674,0,7.32836771011353,0,0,0,170.66926574707,6.32836771011353,0,0.16666667163372,0,154.852432250977,0.666666686534882,4,127.578620910645,5.54893827438354
InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,659.888305664062,6,328.919525146484,0,7.56047773361206,1,1.00914525985718,4.69837713241577,0.922237157821655,4.26396894454956,1.31037068367004,0.911621332168579,3.00332260131836,0,0,0,1.95252978801727,0,0,0,11,1.44913530349731,0.919957399368286,0.19245009124279,0,0,0,2,0,0,0.00875798985362053,-0.00237844698131084,0.721124768257141,4.32192802429199,-0.00438785087317228,3.88832259178162,2,1.44868838787079,0.001416519517079,3.86777687072754,0,1,3,0,1.40419375896454,0.00249123969115317,0,0,1.49826681613922,0,0.788675129413605,0,88,120,0,0,0,0,0,0.0833333358168602,0,8.10000038146973,0.16666667163372,0,0.131445854902267,0,0,0,3.40828394889832,0,0.0589255653321743,586,0,2.28571438789368,0.0883883461356163,0,1,6.98312759399414,0.55258584022522,0,4.009202003479,46,0,0,0,0.5,3.36813020706177,0.102062076330185,2.33489084243774,0,0,0,0,1.41284239292145,0,3.30192732810974,1,0,0.977168560028076,7.06555128097534,0.542827665805817,0,3,0,0.100592233240604,10,0,10,1,0,0,613.598327636719,13,2,0,1,660.84912109375,0,2,821.058654785156,11
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,1254.4375,28.7197265625,1196.91369628906,0,13.1209554672241,0.833333313465118,0.755916893482208,8.55855083465576,0.893760621547699,7.98758363723755,3.08133912086487,0.871450424194336,5.85727643966675,0,0,4,4.45938396453857,0,2,,21,3.16453075408936,2.37397837638855,1.44624304771423,0,0,0,1,0,0,0.411807656288147,-0.187900200486183,0.5,5.16992521286011,-0.101531505584717,0.793700516223907,0,2.61357235908508,0.211335301399231,2.31254196166992,0,0,0,0,3.18411183357239,-0.14911450445652,0,0,3.75722193717957,0,1.44570577144623,0.235702261328697,313,685,3,1,0,0,0,0.287457466125488,0,14.4099721908569,0.25,0,0.474854648113251,0.113077633082867,0,1,6.43787002563477,0,0.111281804740429,535.080017089844,0,3.99583768844604,0.113859154284,0,0,10.5231809616089,0.573985159397125,1.65096366405487,5.91026878356934,90,0,0.458566069602966,1,0.454545468091965,4.46181535720825,0.0239986199885607,2.65048861503601,0,0,1,0,1.80287110805511,0,1.31037068367004,1,1,1.06484937667847,5.67444372177124,0.626069307327271,0,4,0,0.344009906053543,27.89111328125,0,25.3016014099121,0,0,1,1056.15759277344,36.4083938598633,2,0.5,0,1204.80419921875,0.666666686534882,4,1611.65637207031,29.4052143096924
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%2C1-2H3,1610.79870605469,21.4945526123047,1227.54162597656,0,13.6649255752563,0.833333313465118,0.752023577690125,9.223876953125,0.850901424884796,7.71898174285889,2.779865026474,0.858596801757812,6.43131732940674,0,0,5,4.75330495834351,0,0,44.4799995422363,26,3.89058780670166,2.49775695800781,1.51360106468201,0,0,0.200000002980232,0,0,0,0.373845785856247,-0.194602787494659,0.142857149243355,5.24792766571045,-0.00247654085978866,3.31477332115173,0,2.27757239341736,-0.00968174077570438,2.15939807891846,0,2,0,0,3.03219175338745,-0.0485791899263859,0,0,3.80089616775513,0,1.03025674819946,0,339,774,7,0,0,0,0,0.151374712586403,0,15.3900003433228,0.0833333358168602,0,0.286596477031708,0,0,0,7.69526624679565,0,0.0518340393900871,1027.03002929688,0,4.5,0.0656057596206665,2,2,11.0899991989136,0.402750372886658,0,5.98350477218628,92,0,0,0,0.454545468091965,4.10788059234619,0.0196418557316065,2.82867765426636,0,0,0,0,1.76278209686279,0,10.7442169189453,2,0,1.17620265483856,15.9827899932861,0.594694674015045,0,10,0,0.31417578458786,20.9089260101318,1,21.4945526123047,0,0,0,1146.36572265625,27.660737991333,2,0,0,1287.86193847656,0,0,1671.85388183594,27.9928302764893
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,273.773406982422,12.9294204711914,190.224716186523,0,8.14626407623291,0.666666686534882,0.217784494161606,4.57458591461182,0.159661740064621,4.04189395904541,0.333333343267441,0.0958766639232635,2.24134039878845,0,0,0,1.5157356262207,0,2,114.050003051758,10,0.877664387226105,0,0,0,0.333333343267441,0,2,0.5,0,0.38000077009201,-0.181469455361366,0,4.32192802429199,0.0542981773614883,0,0,1.30333185195923,0.00625451374799013,0,0,0,1,,1.48899304866791,-0.226648956537247,0,0,1.64746475219727,0,0.90824830532074,0,72,127,0,0,0,0,0,0,1,10,0.16666667163372,0,0,0,0,0,4.76033067703247,0,0,106.069999694824,0,4.48000001907349,0,0,0,4.81245756149292,0.185260400176048,0,2.17729997634888,40,0,1,1,0.400000005960464,1.35664415359497,0.0158113874495029,0.62807685136795,1,0,0,0,0.27054163813591,0,0,0,0,0.088755302131176,1.41421353816986,0,0,0,2,0,14.1778402328491,0,11.4082860946655,0,0,0,281.257720947266,14.957594871521,0,1.45096266269684,1,290.497650146484,0,1,331.804321289062,13.3490324020386
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,401.422637939453,4.99627590179443,141.229187011719,0,6.85337114334106,0.666666686534882,0.381371676921844,4.19837713241577,0.356103539466858,3.87279200553894,1.65096366405487,0.367550253868103,2.86036610603333,0,0,3,1.81676292419434,0,0,40.4599990844727,10,1.33160018920898,0.504473328590393,0.0680413842201233,0,0,0,0,0,0,0.166801363229752,-0.0340464487671852,0,4.16992521286011,-0.0821357741951942,1.31037068367004,0,1.47827804088593,0.0340674221515656,1.31037068367004,0,1,0,0,1.55802857875824,-0.00126490369439125,0,0,2.07593297958374,0,0.760079681873322,0,67,84,3,0,0,0,0,0.0680413842201233,0,7.11111116409302,0.16666667163372,0,0.20412415266037,0,0,0,2.72222232818604,0,0.0240562614053488,217.020004272461,0,1.70414197444916,0.0455728359520435,0,0,5.12647819519043,0.295766115188599,0,2.68524742126465,42,0,0,0,0.400000005960464,1.99216866493225,0.0166666675359011,1.13091611862183,0,0,0,0,0.633467674255371,0,1.65096366405487,0,0,0.377514511346817,5.85380077362061,0.109779573976994,0,5,2,0.00481125246733427,10.5489377975464,0,9.66418361663818,0,0,0,392.791473388672,13.3283681869507,1,0.333333343267441,0,425.86669921875,0,1,532.6435546875,12.1028366088867
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,81.178466796875,1.33209192752838,14.9287261962891,0,4.99156379699707,1,0.199156388640404,2.80806040763855,0.0577350258827209,1.92166829109192,0,0,1.39384686946869,0,0,0,0.288675129413605,0,1,32.6699981689453,4,0,0,0,0,0,0,0,0,0,0.061939962208271,-0.0365616530179977,0.333333343267441,3.58496260643005,0.0336116552352905,1.41421353816986,0,0.577350258827209,-0.0252580642700195,0,0,0,1,,0.288675129413605,-0.00276192044839263,0,0,0,0,0.288675129413605,0,29,31,0,0,0,0,0,0,0,6,0,0,0,0,0,0,3.20000004768372,0,0,139.029998779297,,3,0,0,0,4.00978231430054,0.141421362757683,0,1.85312235355377,20,0,1,1,0.5,1.05552649497986,0,0.597033798694611,1,0,0,0,0.0577350258827209,0,0,0,0,0,0,0,0,0,0,0,7.49444532394409,0,6.24582433700562,0,0,0,155.774703979492,6.05202198028564,2,0,0,141.738693237305,0,2,131.109191894531,4.8303689956665
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%2C3-4H2,2060.90991210938,39.1493873596191,1696.76635742188,0,11.9222850799561,0.75,2.3341372013092,7.39966535568237,3.6075336933136,7.7590389251709,4.24264049530029,4.68471479415894,5.42431783676147,1.15470051765442,0,0,4.68657207489014,0,2,62.6800003051758,24,3.92355966567993,2.06961703300476,1.42892241477966,0,0,0,2,0,0,0.43500217795372,-0.228622242808342,0,5,0.0984530672430992,0,0,3.06982517242432,-0.0228299684822559,0,0,2,2,0,5.29395484924316,-0.199142158031464,0,0,8.15641498565674,0,2.35380864143372,0.0641500279307365,183,405,0,0,0.353553384542465,0,0,0.347716152667999,0,12.4567470550537,0.36982524394989,0,0.615596115589142,0.0372678004205227,1,0,4.34911251068115,0,0.184332758188248,385.070007324219,3,2.48828125,0.278502225875854,0,2,11.1137495040894,3.56898164749146,0,6.59340715408325,86,0.892755091190338,0,0,0.428571432828903,7.77732419967651,0.149249538779259,4.03246784210205,1,0,0,0,3.24216198921204,1,3.96540641784668,2,0,2.48183035850525,6.87156677246094,1.46552443504333,0.730296730995178,2,0,0.995282053947449,47.1749382019043,0,27.6350154876709,2,0,0,1417.59130859375,75.3890151977539,0,0.25,2,1673.32006835938,0,0,2364.078125,42.1041107177734
InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,1572.98400878906,24.8352375030518,1544.27368164062,0.333333343267441,12.7946825027466,1,1.02191007137299,8.75401973724365,1.19538700580597,7.51555156707764,0.333333343267441,1.25268280506134,5.54213190078735,0,0,2,4.37320184707642,0,0,,20,3.15977072715759,2.00300645828247,1.48198068141937,0,0,0,0,0,0,0.274166971445084,-0.192083209753036,0.5,5.16992521286011,0.0282729715108871,3.55669260025024,0,1.6163843870163,0.108549885451794,0.730296730995178,0,0,3,0,2.26718401908875,-0.159383028745651,0,0,2.79239320755005,0,0.945705771446228,0.144337564706802,242,637,7,0,0,0,0,0.20412415266037,0,14.4099721908569,0.0833333358168602,0,0.117851130664349,0.117851130664349,0,0,7.55555534362793,0,0.108178533613682,1138.0400390625,0,4.89795923233032,0.04837891086936,0,0,11.7291574478149,0.735766172409058,0,6.96557235717773,86,0,0.63245552778244,0,0.5,5.5243763923645,0.0288675129413605,3.57835388183594,2,0,1,0,2.44621133804321,0,12.4890584945679,0,0,1.49072480201721,7.41553068161011,0.856203496456146,0,6,0,0.592931568622589,25.2077178955078,0,23.6690521240234,0,0,1,1284.35766601562,30.366455078125,2,0,0,1432.28479003906,0,6,1814.53527832031,23.4705638885498
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,202.46337890625,7.15830421447754,92.8191223144531,0,6.56891393661499,1,0.224272325634956,3.71874403953552,0.167673379182816,2.8205931186676,0,0.0222663599997759,1.99156379699707,0,0,0,1.23148417472839,0,1,76.75,8,0,0,0,0,0.333333343267441,0,1,0.5,0,0.157892808318138,-0.112662121653557,0,4,0.091437041759491,1,0,1.13807117938995,-0.0823924243450165,0.333333343267441,0,0,1,,1.30473780632019,0.0246710982173681,0,0,0.333333343267441,0,0.5,0,43,67,0,0,0,0,0,0,1,8,0.16666667163372,0,0,0,0,0,3.9375,0,0,140.050003051758,0,2.8125,0,0,0,4.45699596405029,0.120710678398609,0,2.10312223434448,30,0,1,1,0.5,1.12101948261261,0.0158113874495029,0.642584085464478,1,0,0,0,0.246172472834587,0,0,0,0,0,0.5,0,0,0,1,0,10.6289024353027,0,8.74410152435303,0,0,0,233.688842773438,10.5189418792725,1,0.25,0,231.192886352539,0,2,247.551254272461,10.2421007156372
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,35.127815246582,1.77446901798248,12.6999979019165,0,4.12132024765015,1,0,2.41421365737915,0,1.35355341434479,0,0,0.70710676908493,0,0,0,0.353553384542465,0,1,37.2999992370605,2,0,0,0,0,0,0,0,0,0,0.203314870595932,-0.0672179237008095,0,3.32192802429199,0.00201055174693465,0,0,0,-0.0898998230695724,0,0,0,0,0,0,0.0534497611224651,0,0,0,0,0,0,24,20,0,0,0,0,0,0,0,5,0,0,0,0,0,0,4,0,0,44.0200004577637,0,4,0,0,3,2.58751273155212,0,0,1.16056776046753,14,0,0,0,0.5,0.477604061365128,0,0.164633721113205,0,0,0,0,0.0351364202797413,0,2.38110160827637,1,0,0,0,0,0,0,1,0,6.54893827438354,0,4.66418409347534,0,0,0,104.984329223633,3.66418385505676,0,0.25,2,89.8929061889648,0,0,63.8594093322754,2.66418385505676
InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,2008.92224121094,31.1003189086914,1681.29248046875,0.0909090936183929,18.192024230957,0.888888895511627,1.05574464797974,12.7415151596069,1.45271718502045,10.7594470977783,1.20342600345612,1.51280200481415,8.69339942932129,0,0,2,6.99975633621216,0,0,72.3600006103516,33,5.34483909606934,3.19776630401611,2.0722393989563,0,0,0,1,0,0,0.579786002635956,-0.313562661409378,0,5.70043992996216,0.0120518133044243,1.55316507816315,0,2.60092878341675,-0.0717909634113312,0.854574024677277,0,1,10,0,3.91007947921753,0.0587634518742561,0,0,4.62159204483032,0,1.21886551380157,0.0962250456213951,736,2141,4,0,0,0,0,0.417703211307526,0,20.7270412445068,0.117851130664349,0,0.490369111299515,0.0322748608887196,0,2,11.1111106872559,0,0.176365107297897,2831.07006835938,0,6.84297513961792,0.154757931828499,1,0,15.6549215316772,0.607871890068054,1.31037068367004,9.60249137878418,128,0,1.4633172750473,1,0.470588237047195,6.95916938781738,0.025000000372529,4.73915815353394,2,0,0,0,3.36687994003296,0,19.8612461090088,0,0,2.27283525466919,11.4403142929077,1.10146379470825,0,9,1,0.64728307723999,29.3488788604736,0,31.0181159973145,1,0,0,1564.6083984375,40.263988494873,1,0,0,1754.20861816406,0.111111111938953,7,2248.57763671875,37.1250495910645
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,510.820190429688,4,182.159240722656,0,6.85337114334106,0.666666686534882,0.790402293205261,4.19837713241577,0.711787641048431,3.87279200553894,1.65096366405487,0.838514804840088,2.86036610603333,0,,3,1.81676292419434,,,0,10,1.33160018920898,0.504473328590393,0.0680413842201233,0,0,0,0,0,0,0,0,0.766309440135956,4.16992521286011,0,3.47938084602356,0,1.47827804088593,0,4.44149208068848,0,3,0,,1.55802857875824,0,0,0,2.07593297958374,,0.760079681873322,0,67,84,3,,0,0,0,0.0680413842201233,0,7.11111116409302,0.16666667163372,0,0.20412415266037,0,0,0,2.72222232818604,0,0.0240562614053488,369,,1.70414197444916,0.0721687823534012,,0,6.23205089569092,0.455341815948486,0,3.23803377151489,42,0,0,,0.400000005960464,2.58771324157715,0.0833333358168602,1.66241073608398,,0,,0,0.891346037387848,,1.65096366405487,0,,0.562731385231018,5.85380077362061,0.186004236340523,0,3,,0.0240562614053488,9,0,9,0,0,,487.7451171875,12,3,0,0,525.672973632812,0,3,663.194458007812,10
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,534.106994628906,14.5417680740356,316.810821533203,0,8.26758480072021,0.666666686534882,0.347062289714813,5.25321865081787,0.409329682588577,4.36065673828125,1,0.345112711191177,3.34855341911316,0,0,2,2.62088251113892,0,2,55.0499992370605,14,1.79927670955658,0.702221035957336,0.34432190656662,0,0,0,0,0,0,0.249770432710648,-0.0751471146941185,0,4.45943164825439,-0.0701965540647507,1.01626551151276,0,1.48758697509766,-0.0283223837614059,0.816496610641479,0,0,0,0,2.22699189186096,0.0949089005589485,0,0,2.58764219284058,0,0.636082768440247,0,89,150,4,1,0,0,0,0.0833333358168602,0,9.09090900421143,0.20412415266037,0,0.107038088142872,0,0,0,4.13265323638916,0,0.0277777779847383,214.039993286133,0,2.21453285217285,0.0237628296017647,1,0,5.98135948181152,0.160743087530136,0,3.02847790718079,50,0,0,0,0.400000005960464,1.92895865440369,0.0259728021919727,1.28186655044556,0,0,0,0,0.780607521533966,0,3.96540641784668,0,0,0.431488394737244,4.29827976226807,0.127702206373215,0,6,0,0.0480379872024059,13.6833953857422,0,12.9373016357422,0,0,0,433.404205322266,16.4352073669434,1,0.5,0,477.553131103516,0.5,0,597.202575683594,16.8783874511719
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%2C1H3,3172.7265625,53.9104270935059,3077.3896484375,0,18.1898708343506,0.5,2.33882617950439,11.9012327194214,3.05313563346863,10.8681240081787,7.17539262771606,3.0152735710144,10.0932712554932,2.47687101364136,0,0,7.70803689956665,0,2,96.3000030517578,46,5.21671295166016,3.9629693031311,2.98981118202209,0,0,0.200000002980232,5,0,0,0.852550268173218,-0.433201193809509,0.200000002980232,5.64385604858398,-0.023308115079999,3.2093026638031,3,6.14030265808105,0.0416607372462749,3.49456715583801,0,1,6,0,9.12922191619873,0.0394603759050369,0.63245552778244,0,10.1778497695923,0,2.11449432373047,0.19245009124279,396,1297,0,0,0.117851130664349,0,0,0.383276641368866,0,19.7530860900879,0.975561857223511,0,0.594116032123566,0.127240225672722,1,0,7.93499994277954,0.16666667163372,0.225366085767746,1900.06994628906,0,3.70408153533936,0.301487296819687,2,2,14.2337827682495,1.03051054477692,0,8.3823356628418,134,0.0395284704864025,0,0,0.333333343267441,6.64001226425171,0.255121737718582,5.20849990844727,1,0.0263523142784834,0,0,3.59655332565308,0,6.79064464569092,2,0,2.1889111995697,17.0301761627197,1.39405238628387,2.16097092628479,4,2,0.880340337753296,30.0068016052246,0,30.1552925109863,2,0,0,1778.20104980469,45.8666915893555,1,1.28049027919769,3,2116.36743164062,1.90000247955322,5,3054.9130859375,55.0207138061523
InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,8698.0771484375,128.101608276367,8566.5615234375,0.522757947444916,30.5846939086914,1,5.40634536743164,20.3685703277588,8.13856983184814,20.5013065338135,21.7924346923828,11.3592596054077,18.2210941314697,6.97863531112671,0,3,16.7177753448486,0,2,,92,14.5919456481934,11.1564846038818,8.49704551696777,0,0,0,4,0,1,0.972949683666229,-0.623677730560303,1.52091085910797,6.42626476287842,0.155459210276604,6.61270570755005,1,11.4404754638672,0.147209987044334,11.9409484863281,0,6,6,1,20.5324516296387,-0.369677841663361,2.26899552345276,0,33.6445198059082,0,4.4553074836731,0.255344122648239,1223,5950,3,0,0.201184466481209,0.5,0,0.824619114398956,0,31.5918369293213,1.82215714454651,0,1.92423570156097,0.142059713602066,2,0,11.3126106262207,0.218842089176178,0.361983865499496,5938.10986328125,0,4.74542760848999,0.68848043680191,1,1,26.8353443145752,2.59944033622742,0.125,16.1788005828857,256,0.0499225407838821,1.01408660411835,1,0.5,14.3119926452637,0.681207358837128,10.7652025222778,3,0.04542126506567,1,0,8.57190132141113,0,7.6308388710022,1,0,6.51575469970703,28.9527835845947,4.65621948242188,3.72748470306396,12,2,3.11130166053772,91.9303741455078,0,58.8056373596191,6,2,0,3892.50024414062,100.655982971191,5,1.11716175079346,3,4899.67919921875,1.20855021476746,8,7805.1904296875,121.302955627441
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,40.4851608276367,0,0,0,5.207106590271,0.5,0.171810805797577,2.56066012382507,0.0216461252421141,2.91421365737915,0,0,1.06066012382507,0,3,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0.338495314121246,-0.147717878222466,0,3.58496260643005,-0.0974597111344337,0,0,1.06066012382507,0.0759299248456955,0,0,0,1,0,0.353553384542465,0,0,0,0,0,1.56066012382507,0,24,28,0,0,0.353553384542465,0,0,0,0,6,0,0,0,0,1,0,1.63265311717987,0,0,19.0400009155273,1,5.33333349227905,0,0,0,3.47489356994629,0.178520336747169,0,1.72228384017944,24,0.0190900880843401,0,0,0.333333343267441,1.01606941223145,0,0.454568654298782,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,18.2188854217529,0,8.69709300994873,0,0,0,100.388793945312,15.2032251358032,0,0,0,92.6189575195312,0,2,97.860595703125,14.0070428848267
InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,1261.087890625,17.8303699493408,980.95751953125,0,11.3804693222046,1,0.55823427438736,7.75402021408081,0.715137958526611,6.80844497680664,2.00414514541626,0.718232333660126,5.01264619827271,0,0,3,4.16757678985596,0,0,32.5900001525879,20,3.26419067382812,1.82764005661011,1.4064017534256,0,0,0,1,0,0,0.147502928972244,-0.0847602859139442,0,5,0.0165704842656851,1.38443660736084,0,1.58503758907318,-0.00143035128712654,1.19389832019806,0,2,0,0,2.47384715080261,-0.00376608711667359,0,0,2.98875188827515,0,0.945705771446228,0,255,483,9,0,0,0,0,0.185395404696465,0,12.4567470550537,0.0833333358168602,0,0.165963649749756,0,0,0,6.07438039779663,0,0.0598527938127518,660.02001953125,0,3.76923084259033,0.0423489958047867,0,0,9.09057998657227,0.341202259063721,0,5.15287113189697,78,0,0,1,0.5,3.57191634178162,0.0277777779847383,2.26532983779907,0,0,0,0,1.54585325717926,0,12.7816572189331,0,0,1.00666975975037,12.6058540344238,0.461227238178253,0,10,1,0.287189811468124,17.1344566345215,0,17.6644630432129,0,0,0,945.531494140625,23.3841133117676,1,0,1,1061.57495117188,0,1,1370.71142578125,20.6644630432129
InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,1345.96911621094,25.2457790374756,1000.39855957031,0,11.5436058044434,0.800000011920929,0.958498179912567,7.70270872116089,1.17843973636627,6.74056482315063,2.67269611358643,1.17527985572815,5.65913534164429,0,0,1,4.21049928665161,0,1,106.389999389648,21,3.02671766281128,1.99130082130432,1.46201717853546,0,0,0,1,0,0,0.292898654937744,-0.266221135854721,0,5,0.273478955030441,0.534522473812103,0,2.42963314056396,-0.273047626018524,0.970983564853668,0,0,0,0,3.2659478187561,0.187170952558517,0,0,3.75915741920471,0,1.00886201858521,0.0962250456213951,238,463,4,0,0,0,0,0.287457466125488,0,12.4567470550537,0.25,0,0.397697448730469,0.0684653222560883,0,0,5.55765581130981,0,0.137453347444534,385.070007324219,0,3.02972650527954,0.165573254227638,0,0,9.17846202850342,0.508522272109985,0.965489387512207,5.22352361679077,80,0,1.5,2,0.444444447755814,3.99032306671143,0.0656435489654541,2.8204391002655,1,0,1,0,1.93513536453247,0,3.96540641784668,0,0,1.23141872882843,5.61932992935181,0.668068289756775,0,6,1,0.395653486251831,25.1166439056396,0,22.5822277069092,0,2,1,1036.65856933594,33.6116142272949,1,0.25,0,1202.75439453125,0,0,1630.3662109375,29.4144744873047
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%2C1-2H3,2271.841796875,28.6641845703125,2004.98266601562,0,14.5351696014404,0.833333313465118,1.16005635261536,9.65139675140381,1.74711382389069,8.18410968780518,5.00828838348389,2.00142669677734,6.82477712631226,0,0,4,5.39936637878418,0,0,40.4599990844727,30,4.36243915557861,2.51379179954529,1.64876699447632,0,0,0,2,0,0,0.158259928226471,-0.04741171002388,0.200000002980232,5.32192802429199,-0.0264992564916611,4.84388399124146,2,2.7227041721344,-0.00640427460893989,3.15561699867249,0,2,2,0,4.2030177116394,-0.0265779197216034,0,0,5.70888519287109,0,1.18284916877747,0,340,814,8,0,0,0,0,0.16666667163372,0,16.3718814849854,0.191638320684433,0,0.262891709804535,0,0,0,7.85204076766968,0,0.0555555559694767,1301.02001953125,0,4.25,0.0526229776442051,0,0,11.9274425506592,0.492514550685883,0,6.96126842498779,98,0,0,0,0.454545468091965,4.75796175003052,0.090175561606884,3.50291633605957,0,0,0,0,2.50871586799622,0,12.1977014541626,0,0,1.6406888961792,21.1690063476562,0.743891835212708,0,12,2,0.425686538219452,21.5489387512207,0,21.6641845703125,0,0,0,1395.02160644531,29.3283672332764,2,0.0909090936183929,0,1598.05151367188,0,2,2143.703125,31.3283672332764
InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,3350.23071289062,53.1858177185059,3083.298828125,0,15.7148141860962,0.800000011920929,2.11540603637695,11.1858720779419,3.43030333518982,10.5820302963257,21.3672943115234,4.15882158279419,9.92727088928223,0,0,5,9.53385257720947,0,1,74.2200012207031,44,7.65975141525269,6.33019351959229,5.1583833694458,0,0,1.51622176170349,1,0,0,0.823289752006531,-0.432750761508942,0,5.52356195449829,0.193024411797523,0.908832609653473,0,4.77183055877686,-0.382458865642548,2.4911732673645,0,5,2,0,9.372727394104,0.438549786806107,0,0,13.8004693984985,0,1.71298611164093,0.29264360666275,371,999,1,0,0,0,0,0.661460280418396,0,15.2702331542969,0.563091933727264,0,1.16455733776093,0.175606653094292,0,0,5.5,0,0.285692662000656,1343.06005859375,0,2.08284020423889,0.383012443780899,4,2,12.5214710235596,0.832598268985748,0,7.82071352005005,138,0,0,0,0.444444447755814,6.4081506729126,0.213527247309685,5.33761167526245,0,0,0,0,4.31934928894043,0,2.52726197242737,1,0,2.87470984458923,16.7302055358887,1.97122287750244,0,7,1,1.37053334712982,27.6468143463135,0,30.3209190368652,5,0,0,1653.98034667969,47.8661346435547,1,0.25,2,2101.3134765625,1.44741547107697,1,3316.82250976562,50.6418380737305
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,459.339813232422,8.49511051177979,255.407836914062,0,7.39734125137329,1,0.260300755500793,4.8425350189209,0.250304788351059,3.78362226486206,1,0.180872112512589,3.09851837158203,0,0,1,2.03653573989868,0,1,68.0100021362305,11,1.41711032390594,0.569035589694977,0.319035589694977,0,0.816496610641479,0,1,0,0,0.209860280156136,-0.0888102501630783,0,4.32192802429199,0.00893210247159004,0,0,1.08925569057465,0.0151965189725161,0,0,1,0,0,1.33925569057465,-0.111980997025967,0,0,1.37377345561981,0,0.402368932962418,0,90,121,4,0,0,0,0,0.102062076330185,0,8.10000038146973,0.117851130664349,0,0.0589255653321743,0,0,1,4,0,0.0248451996594667,199.039993286133,0,2.28571438789368,0.0124225998297334,0,0,5.24221324920654,0.134364366531372,0.200000002980232,2.75321388244629,44,0,0,0,0.5,1.70935046672821,0.0170103460550308,1.07360363006592,0,0,1,0,0.586622178554535,0,3.30192732810974,0,0,0.307913690805435,4.29827976226807,0.0854465588927269,0,2,0,0.034988209605217,11.8544330596924,1,11.1906356811523,0,0,0,432.977661132812,13.5502986907959,0,0,1,464.920684814453,0,2,551.614440917969,12.8823909759521
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,26.0635776519775,0,0,0,3.41421365737915,0.5,0,1.91421353816986,0,1,0,0,0.5,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0.0995760634541512,-0.0248940158635378,0,3,-0.0497880317270756,0,0,0,0.0248940158635378,0,0,0,2,0,0,0,0,0,0,0,0,0,14,10,0,0,0,0,0,0,0,4,0,0,0,0,0,0,3,0,0,37.0200004577637,2,4,0,0,0,3.68200039863586,0,0,2.10356736183167,10,0,0,0,0.333333343267441,1.13389337062836,0,0.642857134342194,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,19.4255065917969,0,6.90347480773926,0,0,0,144.702377319336,5.90347480773926,0,0,0,115.754745483398,0,2,69.4671401977539,8.71275329589844
InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,2684.82641601562,39.6570434570312,2304.10888671875,0,17.0351696014404,1,1.63656973838806,10.7857303619385,1.96641826629639,10.5157642364502,3.07406187057495,2.05671525001526,7.40738010406494,0,0,4,5.95100212097168,1,2,107.699996948242,34,4.35023355484009,2.929039478302,2.15078997612,0,0,0,2,0,0,0.450815588235855,-0.199079215526581,0.0714285746216774,5.52356195449829,0.0279127079993486,2.45641565322876,0,4.1960277557373,-0.00210864096879959,2.29208898544312,0,0,0,0,6.05889081954956,-0.0493556968867779,0,0,7.19888210296631,0,2.42410349845886,0,492,1336,8,0,0.16666667163372,0,0,0.16666667163372,0,19.3263893127441,0.622008442878723,0,0.201184466481209,0,0,0,8.39273357391357,0.16666667163372,0.0555555559694767,1094.06994628906,0,5.5,0.0730179771780968,0,0,13.0912628173828,0.959624290466309,0.100000001490116,7.55947732925415,116,0.0361295826733112,0,2,0.5,5.90497207641602,0.166171491146088,3.87930035591125,0,0.0240863878279924,0,0,2.61803865432739,0,8.69190216064453,0,0,1.72007620334625,14.4929752349854,1.01465225219727,0,12,2,0.659902155399323,32.9456062316895,0,33.7812957763672,0,0,0,1667.73034667969,45.5502052307129,2,0.86079204082489,2,1921.26965332031,0,2,2679.2119140625,44.6648025512695
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,154.646636962891,3.66418385505676,58.4854698181152,0,5.69867038726807,1,0.240824833512306,3.34606528282166,0.181649655103683,2.09077024459839,0,0,1.73205077648163,0,0,0,0.866025388240814,0,1,32.6699981689453,6,0,0,0,0,0,0,0,0,0,0.0585289783775806,-0.0320381671190262,0.25,3.80735492706299,0.0282179713249207,2.30940103530884,0,0.61237245798111,-0.0203725434839725,0,0,0,2,,0.61237245798111,-0.00507174944505095,0,0,0,0,0.20412415266037,0,36,48,0,0,0,0,0,0,0,7,0,0,0,0,0,0,4.16666650772095,0,0,214.029998779297,0,2.66666674613953,0,0,0,4.71688890457153,0.100000001490116,0,2.42924332618713,24,0,1,1,0.5,1.22055470943451,0,0.845526337623596,1,0,0,0,0.339076846837997,0,0.5,0,0,0,0,0,0,0,0,0,8.49444484710693,0,7.24582433700562,0,0,0,213.901000976562,7.21820688247681,2,0,0,201.253967285156,0,4,194.227340698242,6.99655437469482
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%29,1123.6640625,28.0518188476562,1042.0419921875,0,12.2507123947144,0.833333313465118,0.644113481044769,8.20270824432373,0.842595636844635,7.15861511230469,2.52506470680237,0.737662374973297,5.67093706130981,0,0,4,4.38314771652222,0,2,144.710006713867,20,3.01582217216492,2.28707909584045,1.37520980834961,0,0,0,0,0,0,0.490651518106461,-0.26998382806778,0,5.08746290206909,-0.0687616541981697,0,0,2.32489705085754,0.266496360301971,0,0,0,0,0,3.03617382049561,-0.261955767869949,0,0,3.48097133636475,0,1.03745746612549,0.235702261328697,292,578,3,1,0,0,0,0.287457466125488,0,13.4320983886719,0.25,0,0.474854648113251,0.113077633082867,0,1,6.25,0,0.111281804740429,304.089996337891,0,3.48444437980652,0.113859154284,0,1,9.04774475097656,0.35037836432457,1.65096366405487,5.20305967330933,84,0,0.458566069602966,1,0.454545468091965,3.64736795425415,0.0239986199885607,2.49326467514038,0,0,1,0,1.73439431190491,0,1.55034387111664,0,1,0.934232831001282,6.06319618225098,0.554020643234253,0,4,1,0.299924612045288,27.6655807495117,0,24.6336917877197,0,0,1,940.749633789062,34.6294898986816,0,0.481411129236221,0,1084.03588867188,0.721124768257141,2,1453.76782226562,28.6263103485107
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,504.855743408203,15.0448522567749,423.690490722656,0,10.5520420074463,0.800000011920929,0.265279024839401,6.59222412109375,0.263820767402649,6.00792503356934,0.825481832027435,0.180461868643761,3.91844439506531,0,0,2,2.79609513282776,0,2,127.430000305176,14,1.77061343193054,1.31662976741791,0.619699478149414,0,0.816496610641479,0,1,0.125,0,0.42872342467308,-0.199100345373154,0,4.80735492706299,-0.135763257741928,0,0,1.7140154838562,0.24694661796093,0,0,0,0,0,1.81269025802612,-0.077753022313118,0,0,1.80959224700928,0,1.11237239837646,0.117851130664349,194,356,2,1,0,0,0,0.151374712586403,1,12.0714282989502,0.16666667163372,0,0.243120849132538,0.0340206921100616,0,1,5.77777767181396,0,0.0348563715815544,218.080001831055,0,4.3878116607666,0.0299908090382814,0,1,6.79843664169312,0.213915511965752,1,3.40177464485168,64,0,0.365148365497589,1,0.444444447755814,2.15172076225281,0.00878410506993532,1.15478324890137,0,0,0,0,0.666757762432098,0,1.65096366405487,0,1,0.310281664133072,4.14186000823975,0.150962010025978,0,3,1,0.0548231154680252,18.5378284454346,0,17.1279373168945,0,0,0,505.751129150391,23.1200561523438,0,0.550321221351624,1,551.054260253906,0.793700516223907,1,680.2373046875,18.344783782959
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,132.582962036133,3.33209204673767,74.7263870239258,0,5.69867038726807,0.666666686534882,0.0680413842201233,3.30806040763855,0.0580769516527653,2.30209517478943,0,0.0240562614053488,1.47839784622192,0,0,0,0.696923434734344,0,1,26.2999992370605,5,0.20412415266037,0,0,0,0,0,1,0,0,0.272876739501953,-0.183973640203476,0.200000002980232,3.80735492706299,0.0750105679035187,2,0,0.492799282073975,-0.0217447988688946,0.816496610641479,0,0,1,0,0.40824830532074,-0.00594064220786095,0,0,0.20412415266037,0,0.288675129413605,0,45,50,0,0,0,0,0,0,0,7,0,0,0,0,0,0,4.16666650772095,0,0,154.020004272461,0,3.83999991416931,0,1,1,4.30806064605713,0.0481125228106976,0,2.10095357894897,24,0,0,0,0.400000005960464,0.956172466278076,0,0.453263133764267,0,0,0,0,0.201184466481209,0,0.333333343267441,1,0,0.0589255653321743,1.41421353816986,0,0,0,0,0,8.54893779754639,0,6.99627590179443,0,0,0,200.170608520508,7.77074480056763,1,0,2,184.141876220703,0.5,2,172.791488647461,5.99627590179443
InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,392.755645751953,11.4906749725342,295.199462890625,0,8.69023418426514,0.75,0.203561648726463,5.21874380111694,0.164600849151611,3.90812683105469,0,0.10823579877615,2.64565467834473,0,0,0,1.66538822650909,0,1,76.75,11,0.709772825241089,0.45412415266037,0.268728733062744,0,0.333333343267441,0,1,0.5,0,0.157817542552948,-0.112798593938351,0,4.45943164825439,0.0917155593633652,1.80720400810242,0,1.08925569057465,-0.0830141082406044,0.16666667163372,0,0,4,,1.17258894443512,0.0257975794374943,0,0,0.71129447221756,0,0.5,0,111,182,0,0,0,0,0,0,1,11,0.16666667163372,0,0,0,0,0,6.69421482086182,0,0,419.049987792969,0,5.28925609588623,0,0,0,6.57831621170044,0.120710678398609,0,3.60312223434448,42,0,1,1,0.428571432828903,2.23550534248352,0.0158113874495029,1.31651949882507,1,0,0,0,0.696967363357544,0,3.96540641784668,0,0,0.321456432342529,1.20855021476746,0.179264962673187,0,3,1,0.0733632668852806,13.6289024353027,0,11.744101524353,0,0,0,410.783996582031,13.5189418792725,1,0.25,0,410.78466796875,0,2,433.722747802734,13.4082860946655
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0,0,0,0,3.5773503780365,1,0,1.73205077648163,0,1.73205077648163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0976382568478584,-0.073228694498539,0,3,0.0244095642119646,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0.577350258827209,0,9,9,0,0,0,0,0,0,0,4,0,0,0,0,0,0,1.33333337306976,0,0,4.03000020980835,0,,0,0,0,6.46923351287842,4.37358903884888,0,3.40168023109436,12,0,0,0,0.5,6.68076753616333,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,133.774276733398,0,19.9580268859863,1,0,0,347.385314941406,132.774276733398,0,0,0,296.05615234375,0,0,204.55891418457,0
InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,0,,0,,0.5,,,,,0,,,0,0,0,,0,1,41.1100006103516,2,,,,0,0,0,0,0,0,0.125866964459419,-0.0210136231034994,0.333333343267441,3.32192802429199,-0.0511213056743145,0,0,,0.00920144189149141,0,,0,0,0,,0,0,,,0,,,19,18,0,0,,0,,,0,5,,,,,0,0,2.25,,,80.0299987792969,0,4,,0,0,,,0,,16,,1,1,0.333333343267441,,,,0,,0,0,,0,0,0,0,,0,,0,0,0,,6.49444532394409,0,5.24582433700562,0,0,0,,5.21792840957642,2,0,0,,0,0,,2.33209204673767
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,206.690292358398,3.83036923408508,65.7576675415039,0,5.81999111175537,0.666666686534882,0.105219885706902,3.9318516254425,0.119935870170593,2.91228413581848,0,0.105219885706902,2.30209517478943,0,0,0,1.59538793563843,0,1,41.9000015258789,7,1.10517168045044,0.348461717367172,0.144337564706802,0,0,0,0,0,0,0.135464951395988,-0.0385059863328934,0,4,-0.0434911251068115,0,0,0.492799282073975,0.0417371280491352,0,0,0,4,0,0.594861328601837,-0.0228160358965397,0,0,0.492799282073975,0,0.20412415266037,0,60,64,0,0,0,0,0,0.102062076330185,0,6.125,0,0,0.0721687823534012,0,0,0,3.11111116409302,0,0.0456435456871986,200.039993286133,0,1.79999995231628,0.020412415266037,1,0,4.53935098648071,0.0577350258827209,0,2.67005133628845,34,0,1,1,0.400000005960464,1.69775724411011,0,1.07511615753174,1,0,0,0,0.647994935512543,0,3.96540641784668,0,0,0.398262977600098,0,0.0730223581194878,0,2,0,0.0166666675359011,10.2689142227173,0,9.96519756317139,0,0,0,258.424560546875,11.2696714401245,0,0,0,270.599090576172,0.333333343267441,2,301.802093505859,8.9372091293335
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0,0,0,0,3.5355339050293,0,0,2.5,0,1.76776695251465,0,0,1.25,0,0,0,0.883883476257324,0,0,13.1400003433228,0,0,0,0,0,0,0,0,0,0,0.168022021651268,-0.0895852074027061,0,3.32192802429199,0.00557419145479798,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.176776692271233,20,15,4,0,0,0,0,0,0,3.20000004768372,0,0,0,0.0453609228134155,0,0,1.44000005722046,0,0,61.0099983215332,0,0.639999985694885,0,0,0,2.71764945983887,0,0,1.47140455245972,20,0,0,0,0,0.793148458003998,0,0.425380796194077,0,0,0,0,0.226804599165916,0,4.24264049530029,0,1,0,0,0,0,2,0,0,5.77446889877319,0,5.66418409347534,0,0,0,137.612670898438,5.66418409347534,0,0,0,137.431030273438,0,2,137.139846801758,0
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,1194.40673828125,17.3366813659668,916.445251464844,0,9.96625518798828,0.800000011920929,0.705163061618805,6.79202508926392,0.883970022201538,5.86735773086548,2.18224716186523,0.856403887271881,4.88631916046143,0,0,4,3.66984391212463,0,0,105.199996948242,17,2.75011658668518,1.85044085979462,0.997713088989258,0.111111111938953,1.15470051765442,0,0,0,0,0.141709610819817,-0.104703083634377,0,4.80735492706299,0.0471391342580318,0,0,1.79574406147003,-0.00299699534662068,0,0,1,0,0,2.40597558021545,-0.00262164371088147,0,0,2.81221532821655,0,0.826132595539093,0.117851130664349,199,316,5,0,0,0,0,0.234708055853844,0,10.5155553817749,0.0833333358168602,0,0.359116762876511,0.079056940972805,0,1,4.67999982833862,0,0.106834717094898,443.049987792969,0,2.53439998626709,0.11815594881773,0,0,8.21341037750244,0.381038725376129,0.5,4.95408535003662,70,0,0,0,0.444444447755814,3.66234755516052,0.0215165745466948,2.60761785507202,0,0,1,0,1.75764346122742,0,4.25141477584839,0,0,1.06045079231262,9.28654956817627,0.591315090656281,0,6,0,0.302008062601089,21.5677051544189,2,19.3642997741699,0,0,1,987.7490234375,27.0876274108887,0,0,0,1124.74914550781,0,1,1489.68200683594,22.1403484344482
InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,1388.28503417969,24.6576347351074,1052.51599121094,0,12.8889055252075,0.833333313465118,1.08828043937683,7.95352554321289,1.03033792972565,7.35102558135986,0.333333343267441,1.02750933170319,5.33598804473877,0,0,2,3.35594153404236,1,3,84.4199981689453,22,2.34169769287109,1.8101714849472,0.813965380191803,0,0,0,0,0,0,0.340674638748169,-0.202354148030281,0.100000001490116,5.08746290206909,0.0962150171399117,2.80282783508301,0,3.02018260955811,-0.00520477490499616,1.0433896780014,0,1,2,,3.46236133575439,-0.129175797104836,0,0,3.5672926902771,0,1.77216470241547,0,278,584,4,0,0.20412415266037,0,0,0.0833333358168602,0,15.0588235855103,0.348461717367172,0,0.125,0,0,0,6.80529308319092,0.102062076330185,0.0277777779847383,689.070007324219,0,5.01760005950928,0.0518641658127308,1,0,10.1181449890137,0.728383183479309,0,5.75160121917725,80,0.0294996798038483,1,1,0.454545468091965,4.45986843109131,0.0722591653466225,2.84788918495178,1,0.00983322691172361,0,0,1.59837079048157,0,5.03405094146729,0,0,1.08890414237976,5.67068290710449,0.694599032402039,0,5,0,0.265854060649872,26.9456043243408,0,27.9169006347656,0,0,0,1035.41735839844,32.7131538391113,2,0.650697648525238,0,1144.435546875,1.10520946979523,3,1516.41015625,31.0499267578125
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%29,1278.39721679688,25.8980331420898,1029.44421386719,0.25,13.8280630111694,1,0.796075522899628,9.02487754821777,1.12242066860199,8.4978551864624,1.19055080413818,1.01459801197052,5.77702951431274,0,0,0,5.39387178421021,0,2,,24,3.32986688613892,2.39103484153748,1.06531405448914,0,0,0,4,0,0,0.753251075744629,-0.441086739301682,0,5.24792766571045,-0.143017560243607,0,0,2.09341287612915,0.321773022413254,0,0,0,7,0,3.94405841827393,0.0094056436792016,0,0,4.2277512550354,0,1.56294882297516,0,328,808,0,0,0,0,0,0.136082768440247,0,15.3900003433228,0,0,0.368390560150146,0,0,0,7.13580226898193,0,0.0500000007450581,954.080017089844,0,5.11999988555908,0.0781284347176552,0,0,10.4495258331299,0.586748540401459,0.100000001490116,6.06146907806396,94,0,0.872871577739716,2,0.5,4.61840295791626,0,2.9039888381958,2,0,0,0,2.15783953666687,0,7.38071346282959,0,0,1.25642240047455,7.64750289916992,0.727217972278595,0,1,2,0.359160959720612,23.5378284454346,0,22.9902210235596,0,0,0,983.791687011719,32.2040863037109,0,0.814325273036957,4,1103.51428222656,0,6,1424.59582519531,28.5945777893066
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,554.458435058594,8.19063568115234,267.417816162109,0,7.56047773361206,1,0.388455599546432,4.73638200759888,0.43373367190361,4.06383609771729,1.65096366405487,0.356309950351715,3.13352584838867,0,0,3,2.33458280563354,0,0,61.2700004577637,12,1.39430165290833,0.830066502094269,0.144337564706802,0.25,0,0,0,0,0,0.233472377061844,-0.104438148438931,0,4.32192802429199,-0.0344912335276604,0.825481832027435,0,1.40924251079559,0.0300029758363962,0.965489387512207,0,0,0,0,1.94750583171844,-0.047865267843008,0,0,2.06838130950928,0,0.6910440325737,0,84,116,3,0,0,0,0,0.0680413842201233,0,8.10000038146973,0.117851130664349,0,0.184195280075073,0,0,0,3.40828394889832,0,0.0240562614053488,310.029998779297,0,1.99111115932465,0.0375987067818642,1,0,5.79499959945679,0.23848395049572,0,2.92775654792786,46,0,0,0,0.5,2.00138759613037,0.0196418557316065,1.2537579536438,0,0,0,0,0.752830326557159,0,1.65096366405487,0,0,0.381072014570236,5.85380077362061,0.162390694022179,0,6,0,0.0253119710832834,11.4944448471069,2,10.9965543746948,0,0,0,481.896209716797,14.3289251327515,1,0,0,524.850402832031,0,0,662.774597167969,13.8823909759521
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,836.441589355469,8.33237075805664,432.028717041016,0,7.68179845809937,1,0.482122391462326,5.36017322540283,0.609116733074188,4.72284078598022,1.65096366405487,0.679712653160095,3.80187177658081,0,0,1,3.1080687046051,0,0,26.0200004577637,14,2.60960268974304,1.43704426288605,0.811929047107697,0,0,0,0,0,0,0.0269771013408899,-0.0086602158844471,0,4.45943164825439,-0.00447590881958604,0,0,1.29197371006012,-0.000332824245560914,0,0,2,0,0,1.95425176620483,-1.93123942153761e-05,0,0,2.71106457710266,0,0.622008442878723,0,108,144,7,0,0,0,0,0.151374712586403,0,7.63888883590698,0.0833333358168602,0,0.282117545604706,0,0,0,3.1640625,0,0.0518340393900871,331.010009765625,0,1.60000002384186,0.0737416818737984,0,0,6.11880207061768,0.262891709804535,0,3.60405921936035,56,0,0,0,0.5,2.60658812522888,0.0277777779847383,1.773521900177,0,0,0,0,1.20779895782471,0,8.78097438812256,0,0,0.829344630241394,10.6178750991821,0.363746374845505,0,8,0,0.17153961956501,11.3599882125854,1,12.1661853790283,0,2,0,657.628723144531,16.3323707580566,0,0,0,748.883422851562,0,0,990.101684570312,14.3323707580566
InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,1682.60229492188,22.214204788208,1219.46826171875,0,11.1209554672241,1,0.905117690563202,7.79202508926392,1.25446748733521,6.98504400253296,7.24288654327393,1.41781961917877,6.30737686157227,0,0,2,5.46507549285889,0,0,48.3899993896484,26,4.4603009223938,3.25279593467712,2.38261365890503,0,0,0.200000002980232,0,0,0,0.366346627473831,-0.161314725875854,0,5,-0.0491402111947536,1.08738040924072,0,2.76078176498413,0.00765808112919331,1.53261888027191,0,2,0,0,4.59651517868042,-0.0284973066300154,0,0,6.3794322013855,0,1.00786781311035,0.0785674229264259,213,401,6,0,0,0,0,0.361111104488373,0,11.1111106872559,0.309489458799362,0,0.651655793190002,0.0255155190825462,0,0,4.34911251068115,0,0.107536673545837,601.030029296875,0,1.86121261119843,0.147457033395767,1,0,8.85794830322266,0.404447585344315,0,5.04134654998779,88,0,0,0,0.5,3.6885392665863,0.0744958817958832,2.72906351089478,0,0,0,0,1.9439845085144,0,5.49776697158813,0,1,1.31831133365631,13.9315013885498,0.753535509109497,0,10,0,0.449220389127731,17.9089260101318,1,19.4945526123047,0,4,0,1019.83160400391,28.3249225616455,1,0,0,1224.87390136719,0,0,1790.53271484375,28.8783874511719
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,4093.80590820312,56.5798225402832,3598.466796875,0,17.3863868713379,0.800000011920929,2.75357437133789,11.3402767181396,4.53292608261108,11.0792541503906,16.2191200256348,6.02814149856567,10.0579414367676,4.30178546905518,0,0,8.63603973388672,0,2,147.880004882812,49,7.38221883773804,5.94660329818726,4.49699115753174,0.125,0.28571429848671,0.25,7,0.365148365497589,0,0.850003778934479,-0.452351659536362,0.142857149243355,5.58496236801147,0.0671673864126205,0.854574024677277,2,6.40712785720825,0.0280036497861147,5.13514757156372,0.235702261328697,1,2,0,11.5166835784912,-0.126031562685966,0.63245552778244,0.284517794847488,18.1537322998047,0,2.37026929855347,0.206930264830589,356,1115,0,0,0.0680413842201233,0,0.16666667163372,1.08718776702881,1,17.4156379699707,0.983764111995697,0.201184466481209,2.27339005470276,0.143905058503151,1,1,5.75,0.0833333358168602,0.58327841758728,1473.08996582031,0,2.19809699058533,0.980404198169708,2,0,13.2510347366333,1.10323464870453,0,7.63234901428223,142,0.0304290316998959,0.333333343267441,0,0.444444447755814,6.44536304473877,0.352926284074783,5.30238199234009,1,0.0303006786853075,0,0,4.19048261642456,0,0.25,4,0,3.11902236938477,6.89236164093018,2.11770963668823,1,3,1,1.3911064863205,29.3122978210449,1,30.4879398345947,3,0,0,1848.38940429688,47.2551765441895,2,0.458566069602966,0,2383.8544921875,1.31556057929993,3,3744.2587890625,57.165340423584
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,942.433166503906,15.1608924865723,599.794250488281,0,8.48312759399414,0.666666686534882,1.03398418426514,5.01585531234741,1.31968402862549,5.23425960540771,1,1.09015297889709,3.22385358810425,0,0,2,2.60283207893372,1,2,68.5400009155273,14,1.44946920871735,0.643283069133759,0.291666656732559,0,0,0,0,0,0,0.167352572083473,-0.0695386305451393,0,4.45943164825439,0.000767334480769932,1.3731781244278,0,2.20162796974182,-0.0134731875732541,1.41421353816986,0,1,0,0,3.56146049499512,-0.00140308390837163,0,0,3.7814040184021,0,1.71957874298096,0,85,144,4,0,0.288675129413605,0,0,0.0833333358168602,0,9.09090900421143,0.436886727809906,0,0.125,0,0,0,3.1640625,0.117851130664349,0.0277777779847383,290.040008544922,0,2.21453285217285,0.0518641658127308,0,0,6.57035779953003,0.629570722579956,0,3.96952366828918,54,0.0417188480496407,0,0,0.400000005960464,3.17026138305664,0.15211795270443,2.00207042694092,0,0.0120431939139962,0,0,1.31685650348663,0,3.96540641784668,0,0,0.57724392414093,4.29827976226807,0.229023486375809,0,5,0,0.0912318602204323,19.036678314209,1,19.8960475921631,0,0,0,761.375793457031,22.0513401031494,1,0.5,0,843.058532714844,0,1,1152.40539550781,20.670093536377