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

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InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,15.0,0.176776692271233,0.0,2.97716236114502,0.0,0.0,0.0,3.20000004768372,1.76595902442932,0.0,0.0,0.0,1.44000005722046,0.0680413842201233,0.0,0.639999985694885,0.0,101.01000213623,1.03125095367432,0.0,0.0,2.0,0.594819009304047,0.0,3.32192802429199,13.1400003433228,0.0,0.0,0.0,2.0,0.0,0.340206921100616,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,5.77446889877319,0.0,0.0,0.0,0.0,5.66418409347534,1.0,156.441818237305,0.0,5.66418409347534,1.0,156.167953491211,0.0,0.0,0.0,155.737380981445,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5355339050293,0.0,0.0,20.0,0.0,0.343235790729523,4.24264049530029,0.0,2.5,0.0,0.0,0.0,1.76776695251465,0.0,0.0,1.25,0.0,0.0,0.883883476257324,0.0,0.0,0.0,0.0,0.147537589073181,0.0,0.0,-0.0772636160254478,0.0,0.0,0.0034948168322444
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InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,1.0,17.2373962402344,0.235702261328697,0.102373585104942,0.0,26.6654853820801,5.0,0.253933906555176,-0.143757075071335,6.0,583.0,1908.0,0.140210166573524,0.0,18.3438720703125,0.235702261328697,0.877354860305786,0.0,20.8778686523438,11.2817268371582,0.235702261328697,12.9276208877563,2.28262734413147,6.50892877578735,0.131094351410866,9.97608375549316,2.5592212677002,2.52151727676392,3032.05004882812,10.8755655288696,0.692025065422058,0.221479803323746,5.0,9.59222602844238,1.61046206951141,5.85798120498657,60.439998626709,1.21141815185547,1.0,0.295956462621689,2.0,0.0,8.29401969909668,0.0,0.0,6.28064918518066,0.0,0.0,4.83944416046143,0.0,3.42200231552124,5.0,0.0,1.01290941238403,5.0,0.0,5.95322942733765,39.8106307983398,8.54514408111572,3.73503279685974,0.0,0.0,36.6121978759766,1.0,2815.54077148438,0.0,60.6667709350586,4.0,3640.38134765625,1.10520946979523,77.2826919555664,0.0,5842.42822265625,77.7437896728516,0.0,4.0,6851.65673828125,0.0,3.0,5960.90869140625,0.0,6.72138071060181,1.0,1.0,0.0,11.7351980209351,67.0,0.0,16.5510921478271,20.9303569793701,3.0,0.5,178.0,3.60888528823853,0.772384166717529,5.746901512146,0.0,13.5590391159058,0.0,0.270455896854401,21.3274383544922,14.1850090026855,1.89138031005859,7.43776512145996,12.4316234588623,0.488211423158646,0.0,11.31077003479,9.2979154586792,7.01617193222046,5.0,5.29202651977539,0.539937973022461,0.34456667304039,0.0,-0.214192807674408,0.766309440135956,9.49624252319336,-0.0642691105604172
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,0.827350258827209,0.0,0.0974648296833038,0.0,1.44337570667267,1.0,0.0,-0.000637492572423071,1.0,65.0,98.0,0.0,0.0,6.6399188041687,0.0,0.0,0.0,9.0,3.23659682273865,0.0,0.0,0.0,3.23966932296753,0.0,0.333333343267441,8.0,1.29494667053223,504.019989013672,3.27239799499512,0.0,0.20412415266037,1.0,0.757548272609711,0.0,4.16992521286011,29.4599990844727,0.0,0.666666686534882,0.0,0.0,0.0,0.370601147413254,0.0,0.0,0.361803412437439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.89736664295197,1.0,0.0,1.47557592391968,10.5489377975464,1.41421353816986,2.82842707633972,0.0,0.0,8.99627590179443,0.0,354.895294189453,0.0,12.9925518035889,5.0,354.005828857422,0.0,7.10656118392944,0.0,418.068145751953,5.33209180831909,0.0,4.0,240.808975219727,0.0,0.0,195.77961730957,0.0,0.507548272609711,1.0,0.0,0.0,0.431605368852615,6.0,0.0,0.556940138339996,7.49156379699707,1.0,0.400000005960464,38.0,1.96890842914581,0.746082782745361,0.0,0.0,3.91650223731995,0.0,0.353553384542465,1.0,4.49318218231201,0.0,0.5,1.47168779373169,0.0,1.0,0.721687853336334,0.866025388240814,0.0,0.0,0.0,0.252092689275742,0.0,0.0,-0.0883537828922272,0.333333343267441,1.03867518901825,-0.118175946176052
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0433878935873508,0.0,0.0,0.0,0.0,0.0,0.0,14.0,10.0,0.0,0.0,2.82659864425659,0.0,0.0,0.0,4.0,1.44573426246643,0.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,24.0200004577637,0.629576742649078,0.0,0.0,1.0,0.188982233405113,0.0,3.0,17.0699996948242,0.0,0.5,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.4872226715088,0.0,0.0,0.0,0.0,5.28382921218872,1.0,92.2391052246094,0.0,4.28382921218872,1.0,73.0770034790039,0.0,3.93198561668396,0.0,42.6243476867676,0.0,0.0,0.0,15.6424789428711,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,3.41421365737915,0.0,0.333333343267441,10.0,0.0,0.610842704772949,1.0,0.0,1.91421353816986,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.201686650514603,0.0,0.0,-0.0500885471701622,0.0,0.0,-0.0941426753997803
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.577350258827209,0.0,0.0872979238629341,0.0,0.0,1.0,0.0,0.0,0.0,29.0,42.0,0.0,0.0,6.74681758880615,0.0,0.0,0.0,7.0,3.29882264137268,0.0,0.0,0.0,1.85185182094574,0.0,1.0,2.66666674613953,2.21354651451111,7.05000019073486,4.30751323699951,0.0,0.420848786830902,0.0,2.22692251205444,0.0,3.80735492706299,0.0,1.43159306049347,0.5,0.541091322898865,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.5637664794922,0.0,0.0,0.0,0.0,15.7586870193481,0.0,522.301208496094,0.0,49.6097030639648,2.0,541.497863769531,0.0,52.2765197753906,0.0,628.735656738281,0.0,0.0,0.0,319.885223388672,0.0,0.0,0.0,0.0,3.78763914108276,0.0,5.0,0.0,0.954395353794098,6.0,0.0,0.0,6.07735013961792,1.0,0.333333343267441,30.0,1.65470051765442,0.59708297252655,0.0,0.0,2.94337558746338,0.0,0.288675129413605,0.0,3.52072596549988,0.866025388240814,0.0,1.73205077648163,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.249357908964157,0.0,0.0,-0.0902454033493996,0.0,2.5980761051178,-0.121731474995613
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%29,2.0,4.48162126541138,0.0,-0.0740996673703194,0.0,5.8220682144165,2.0,0.0,-0.0252956040203571,0.0,531.0,1525.0,0.0,3.0,15.3626708984375,0.0,0.136082768440247,0.0,20.3136005401611,9.23006629943848,0.0,6.06963872909546,0.348461717367172,10.222222328186,0.0,0.0,6.68244552612305,0.891886651515961,1752.07995605469,7.09303569793701,0.0535190440714359,0.0,4.0,4.89977693557739,0.141539007425308,5.58496236801147,114.540000915527,0.104443646967411,1.0,0.0,0.0,2.0,3.43097805976868,0.0,0.0,2.27854037284851,0.0,0.0,1.42005097866058,0.0,0.865180850028992,4.0,0.0,0.333333343267441,1.0,0.0,2.4551637172699,40.8293952941895,3.82938742637634,0.0,0.0,0.0,32.2849731445312,2.0,1750.42810058594,0.0,46.3916473388672,6.0,1975.638671875,0.0,47.460319519043,2.0,2582.20556640625,48.7376441955566,0.0,2.0,2561.267578125,0.0,0.0,2231.0625,0.0,1.62367284297943,0.0,1.0,1.59817707538605,2.15419459342957,33.0,0.0,2.43075942993164,17.5267333984375,0.0,0.5,116.0,1.58041763305664,0.836173534393311,4.02204656600952,1.0,11.4904022216797,3.0,0.0,11.4985065460205,10.1321659088135,0.232307806611061,0.0,7.76786422729492,0.0,2.0,5.99651432037354,4.55765247344971,2.96308016777039,2.0,2.03636264801025,0.514551281929016,0.200000002980232,0.0,-0.298069924116135,0.0,3.09129285812378,0.0763043835759163
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,0.0,0.0,-0.00173709692899138,0.0,0.0,0.0,0.0,0.0,0.0,19.0,18.0,0.0,0.0,2.97177743911743,0.0,0.0,0.0,5.0,1.20541250705719,0.0,0.0,0.0,2.25,0.0,0.0,4.0,0.100000001490116,80.0299987792969,0.676313042640686,0.0,0.0,0.0,0.186834469437599,0.0,3.32192802429199,58.6100006103516,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.49444532394409,1.0,0.0,0.0,0.0,4.85826539993286,1.0,117.556098937988,1.0,5.21792840957642,1.0,102.004386901855,0.0,2.719651222229,1.0,90.8186492919922,0.0,0.0,1.0,38.1896934509277,0.0,0.0,0.0,0.0,0.0577350258827209,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.28445720672607,0.0,0.333333343267441,16.0,0.40824830532074,0.582015752792358,0.0,0.0,2.27005553245544,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0986404120922089,0.0,0.0,-0.0489691384136677,0.0,0.40824830532074,0.00138602964580059
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InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,4.97606754302979,0.0,-0.0553342513740063,0.0,7.01965713500977,0.0,0.0,-4.31625630881172e-06,0.0,102.0,174.0,0.0,0.0,9.11668109893799,0.0,0.0370370373129845,,10.0833330154419,4.55834054946899,0.0,9.12546539306641,0.222222223877907,3.3950617313385,0.0,0.0,1.5625,0.764585077762604,37.060001373291,3.80834031105042,0.015625,0.0,0.0,3.44343066215515,0.0955731347203255,4.58496236801147,20.2299995422363,0.384815126657486,0.25,0.0,0.0,,1.72171533107758,,0.0,0.860857665538788,0.0,0.0,0.383553832769394,0.0,0.0962037816643715,6.0,,0.0,0.0,,0.0,51.3382377624512,0.0,0.0,,0.0,22.0907783508301,0.0,991.575927734375,0.0,38.1815567016602,0.0,1146.26867675781,0.0,77.8965454101562,,1599.27185058594,58.8057632446289,,0.0,1551.85754394531,,,752.326538085938,,2.30384564399719,,,0.0,2.87501883506775,21.0,0.0,3.63859963417053,9.46410179138184,0.0,0.200000002980232,60.0,1.15470051765442,0.395763128995895,0.0,,5.46410179138184,6.0,0.0,0.0,5.154700756073,0.666666686534882,0.0,4.97606754302979,0.0,,2.87293410301208,1.65868926048279,0.829344630241394,0.0,0.222222223877907,0.226349651813507,0.0,,-0.00179769203532487,0.0,3.64273452758789,-0.111216224730015
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0,0.55258584022522,0.0,0.0492390729486942,0.0,0.34552201628685,1.0,0.0,-0.00333867105655372,1.0,98.0,146.0,0.0,0.0,6.74183320999146,0.0,0.0,0.0,10.0,3.3705108165741,0.0,0.0,0.0,5.76000022888184,0.0,0.0,7.0,0.523718357086182,439.029998779297,2.60667157173157,0.0,0.0,1.0,0.993149876594543,0.0,4.32192802429199,32.6699981689453,0.0,0.75,0.0,2.0,0.0,0.413965612649918,0.0,0.0,0.187882915139198,0.0,0.0,0.15982511639595,0.0,0.0222222227603197,0.0,1.0,0.721124768257141,1.0,0.0,2.85128545761108,11.4944448471069,1.75441062450409,0.0,0.0,0.0,10.1906356811523,1.0,399.307891845703,0.0,11.218207359314,2.0,390.847686767578,0.0,9.21792888641357,1.0,404.295654296875,6.83064794540405,0.0,3.0,308.289916992188,0.0,1.0,239.66650390625,0.0,0.349509388208389,0.0,0.0,0.0,0.179766267538071,8.0,1.0,0.0936020165681839,7.98312759399414,0.0,0.428571432828903,38.0,0.696923434734344,0.936729311943054,1.31037068367004,0.0,4.66390228271484,0.0,0.0,1.39247667789459,3.83817052841187,0.0,0.0,2.17532134056091,0.0,0.0,1.07868528366089,0.581224262714386,0.485702246427536,0.0,0.16666667163372,0.242552220821381,0.0,0.0,-0.122617870569229,0.0,0.781474411487579,-0.03256731107831
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,1.0,6.19432258605957,0.0,0.0942933037877083,0.908560276031494,9.86476612091064,0.0,0.0,-0.0348346643149853,0.0,309.0,1082.0,0.0,2.0,12.5916547775269,0.0,0.0555555559694767,2.0,21.043478012085,6.91943359375,0.0,3.53277564048767,0.124002821743488,8.90909099578857,0.0,1.63299322128296,5.5,0.588813781738281,1015.09997558594,4.86213111877441,0.020833333954215,0.0134987309575081,4.0,3.09367704391479,0.0383675172924995,5.52356195449829,71.5199966430664,0.114049226045609,0.800000011920929,0.00449957698583603,0.0,0.0,2.24543881416321,0.0,0.0,1.54535627365112,0.0,0.0,0.897377729415894,0.0,0.401316970586777,5.0,1.0,0.16666667163372,2.0,0.0,3.57098054885864,31.6839733123779,1.555304646492,0.25,0.0,0.0,27.7901458740234,0.0,1154.609375,0.0,43.4582748413086,5.0,1345.15515136719,0.0,45.1969032287598,0.0,1871.46203613281,52.2169647216797,3.0,2.0,2122.20458984375,0.0,4.0,2102.1337890625,0.0,1.13761103153229,0.0,0.0,0.0,1.59590184688568,37.0,0.0,2.02821898460388,17.7840919494629,1.0,0.444444447755814,112.0,2.72697305679321,0.835910975933075,4.84461307525635,0.0,10.6284465789795,4.0,0.288675129413605,8.86262512207031,10.2648763656616,0.851455628871918,1.37001347541809,6.90275955200195,0.144337564706802,0.0,5.49538612365723,4.86656904220581,3.78215932846069,0.0,2.03072142601013,0.465274930000305,1.44224953651428,0.0,-0.204728439450264,0.0,4.56718683242798,0.0219641383737326
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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,4.0,8.4784049987793,0.0,-0.0209609065204859,0.0,13.1987810134888,0.0,0.0,0.00423676846548915,1.0,394.0,1164.0,0.0680413842201233,12.0,12.6391267776489,0.0,0.492833852767944,0.0,17.4156379699707,7.52967071533203,0.0,6.37087631225586,0.861536383628845,6.95749998092651,0.0255155190825462,3.86431336402893,3.02140307426453,0.717335224151611,1129.0400390625,5.71003770828247,0.148728296160698,0.0255155190825462,0.0,4.31972551345825,0.193665519356728,5.58496236801147,66.7600021362305,0.190074488520622,1.0,0.0243760403245687,0.0,0.0,3.20492029190063,0.0,0.0,2.32557106018066,0.0,0.0,1.33225119113922,0.0,0.825172066688538,14.0,0.0,0.0,0.0,0.0,0.0,27.0978755950928,0.0,0.0,0.0,0.0,28.6604595184326,1.0,1788.55285644531,0.0,43.763298034668,0.0,2205.14819335938,0.0,48.317195892334,0.0,3354.70263671875,47.9851036071777,0.0,0.0,3632.486328125,0.0,1.0,3387.58374023438,0.0,1.69828367233276,1.0,0.0,0.0,2.65164566040039,44.0,0.0,3.36120462417603,16.7338409423828,1.0,0.5,134.0,1.80543994903564,0.751864075660706,17.0366878509521,0.0,11.6090278625488,6.0,0.0680413842201233,25.5196952819824,10.7621765136719,0.611773610115051,4.62402105331421,9.46805286407471,0.0958191603422165,2.0,8.2356071472168,7.29465103149414,5.15149354934692,1.0,3.75248956680298,0.378451496362686,0.348119169473648,0.0,-0.21822714805603,0.721124768257141,4.69902896881104,0.0759906694293022
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,1.0,1.33925569057465,0.0,-0.00462723290547729,0.0,1.37377345561981,0.0,0.0,7.84504300099798e-05,0.0,90.0,121.0,0.0,5.0,5.35852861404419,0.0,0.102062076330185,0.0,8.10000038146973,2.86609601974487,0.0,1.0,0.0589255653321743,4.0,0.0,0.0,2.28571438789368,0.133333340287209,234.029998779297,1.81873166561127,0.0320750139653683,0.0,0.0,1.15427267551422,0.0160375069826841,4.32192802429199,58.6100006103516,0.0166666675359011,1.0,0.0,0.0,0.0,0.661759674549103,0.0,0.0,0.377105087041855,1.0,0.0,0.106610611081123,0.0,0.0430331490933895,5.0,0.0,0.0,0.0,0.0,0.0,11.4944448471069,0.0,0.0,0.0,0.0,10.8582649230957,1.0,460.383422851562,1.0,13.2179288864136,0.0,494.198852539062,0.0,12.7162055969238,1.0,588.390625,8.32892513275146,0.0,0.0,489.249664306641,0.0,0.0,271.269897460938,0.0,0.257363170385361,0.0,0.0,0.0,0.257582873106003,11.0,0.0,0.206043154001236,7.39734125137329,0.0,0.5,44.0,0.402368932962418,0.817753493785858,6.08364343643188,0.0,4.8425350189209,1.0,0.0,4.74510288238525,3.78362226486206,0.117851130664349,0.0,3.09851837158203,0.0,1.0,2.03653573989868,1.41711032390594,0.569035589694977,1.0,0.319035589694977,0.0999792814254761,0.0,0.0,-0.0604820139706135,0.0,1.08925569057465,0.0150372451171279
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%2C1H3,4.0,5.02519607543945,0.0,0.0136532988399267,0.0,6.83550786972046,0.0,0.0,-0.0104576088488102,0.0,276.0,590.0,0.0785674229264259,7.0,10.0512342453003,0.0,0.37359693646431,0.0,13.0050001144409,5.87382888793945,0.0,5.9316611289978,0.619346439838409,5.17479181289673,0.0441941730678082,0.0,2.40000009536743,0.564284384250641,783.030029296875,4.50619506835938,0.153896108269691,0.0,1.0,3.32010507583618,0.218667790293694,5.16992521286011,40.5400009155273,0.116837978363037,0.800000011920929,0.0,0.0,0.0,2.44508051872253,0.0,0.0,1.68647444248199,0.0,0.0,1.01064896583557,0.0,0.663553297519684,8.0,1.0,0.0,1.0,0.0,1.26940941810608,19.9089260101318,1.4816472530365,0.0,0.0,0.0,21.2179279327393,1.0,1214.70654296875,0.0,31.0482978820801,1.0,1457.87768554688,0.0,31.4352073669434,0.0,2120.61108398438,24.660737991333,0.0,1.0,1998.58044433594,0.0,1.0,1520.55810546875,0.0,1.22168064117432,0.0,0.0,0.0,1.7175041437149,29.0,0.0,1.9637246131897,12.6983060836792,0.0,0.444444447755814,98.0,1.29794895648956,0.890738666057587,9.72837352752686,0.0,8.66470336914062,5.0,0.0,17.9952964782715,8.04429340362549,0.480313450098038,0.0,7.00023889541626,0.0,1.0,5.66181039810181,4.6181435585022,3.27479839324951,1.0,2.62443423271179,0.167921483516693,0.333333343267441,0.0,-0.0559106990695,0.0,3.42143082618713,-0.0341699831187725
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.0,2.69851565361023,0.0,-0.0425612591207027,0.0,3.27736973762512,0.0,0.0,0.0172219071537256,0.0,76.0,110.0,0.0,2.0,7.1337308883667,0.0,0.0555555559694767,0.0,8.10000038146973,3.64421582221985,0.0,3.53277564048767,0.222222223877907,2.93877553939819,0.0,0.0,1.75,0.588477849960327,106.040000915527,3.03394603729248,0.020833333954215,0.0,0.0,1.88746237754822,0.0828964710235596,4.32192802429199,26.0200004577637,0.0944911167025566,0.666666686534882,0.0,0.0,0.0,1.37034583091736,0.0,0.0,0.525758147239685,0.0,0.0,0.312152802944183,0.0,0.0272772368043661,6.0,0.0,0.0,0.0,0.0,0.0,33.4982490539551,0.0,0.0,0.0,0.0,16.0213966369629,0.0,691.164611816406,1.0,26.0427951812744,0.0,768.861328125,0.0,29.927339553833,0.0,999.722778320312,36.1596565246582,0.0,0.0,836.970642089844,0.0,0.0,367.911956787109,0.0,0.952288031578064,0.0,3.0,0.0,1.34548366069794,13.0,0.0,1.3047057390213,7.72361469268799,0.0,0.400000005960464,48.0,0.952529728412628,0.600168585777283,0.5,0.0,4.60906076431274,4.0,0.0,5.11154460906982,4.39026069641113,0.272165536880493,0.0,3.34344482421875,0.0,0.0,2.35571956634521,1.30466866493225,0.69780433177948,0.0,0.111111111938953,0.103236570954323,0.0,0.0,-0.012208541855216,0.0,2.00613451004028,-0.0266903396695852
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,3.0,2.17273211479187,0.0,0.000671955232974142,0.0,3.37359476089478,0.0,0.0,0.0014538960531354,0.0,80.0,111.0,0.0,2.0,6.73205089569092,0.0,0.0555555559694767,0.0,8.10000038146973,3.44337558746338,0.0,3.30192732810974,0.222222223877907,2.93877553939819,0.0,0.0,1.75,0.516346037387848,439.010009765625,2.79305505752563,0.020833333954215,0.0,0.0,1.88237142562866,0.0745281279087067,4.32192802429199,26.0200004577637,0.131445854902267,0.666666686534882,0.0,0.0,0.0,0.982852399349213,0.0,0.0,0.630813658237457,0.0,0.0,0.205973982810974,0.0,0.0328614637255669,3.0,0.0,0.766309440135956,0.0,0.0,2.44948983192444,10.3599882125854,5.42161178588867,0.0,0.0,0.0,10.1661853790283,0.0,575.280090332031,1.0,14.3323707580566,3.0,632.276123046875,0.0,13.498556137085,0.0,832.702697753906,6.33237028121948,0.0,3.0,699.80517578125,0.0,0.0,288.913543701172,0.0,1.01162731647491,0.0,0.0,0.0,0.882540822029114,13.0,0.0,1.17420744895935,7.72361469268799,0.0,0.400000005960464,48.0,0.942809045314789,0.509389579296112,0.333333343267441,0.0,4.60906076431274,4.0,0.0,5.65685415267944,4.380539894104,0.333333343267441,0.0,3.42994904518127,0.0,0.0,2.10210156440735,1.57683420181274,0.601579308509827,0.0,0.111111111938953,0.0189050417393446,0.0,0.0,-0.00777870789170265,0.0,2.15380668640137,-0.00169519090559334
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,6.0276346206665,0.0,-0.122439339756966,0.0,8.44773578643799,0.0,0.0,-0.0322349928319454,0.0,128.0,268.0,0.0,0.0,9.93317699432373,0.0,0.0370370373129845,1.0,12.0714282989502,4.92348861694336,0.0,9.12546539306641,0.206568524241447,4.24489784240723,0.0,0.0,2.02040815353394,0.801852881908417,14.0799999237061,4.0654501914978,0.015625,0.0,0.0,3.62600493431091,0.0955731347203255,4.80735492706299,34.1399993896484,0.394132077693939,0.5,0.0,0.0,0.0,2.02002215385437,0.0,0.0,1.01001107692719,0.0,0.0,0.458130538463593,0.0,0.13349212706089,6.0,0.0,0.0,0.0,0.0,0.0,54.4726943969727,0.0,0.0,0.0,0.0,25.0318050384521,0.0,1083.04675292969,0.0,42.2883987426758,0.0,1269.25231933594,0.0,81.9136734008789,0.0,1798.45141601562,78.7167434692383,0.0,0.0,1833.33618164062,0.0,2.0,1116.6455078125,0.0,2.38675689697266,0.0,5.0,0.0,3.18857359886169,25.0,0.0,4.06783056259155,11.0414514541626,0.0,0.333333343267441,70.0,1.4066948890686,0.46139457821846,0.0,0.0,6.37478542327881,6.0,0.0,0.0,6.11695098876953,0.683855593204498,0.0,5.3014235496521,0.0,0.0,3.83057880401611,2.21158576011658,1.1485595703125,0.0,0.42459636926651,0.229722589254379,0.5,0.0,0.0272514652460814,0.0,3.83057880401611,-0.0752719342708588
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2.0,7.04836750030518,0.0,-0.703916966915131,0.0,8.68505859375,0.0,0.0,0.746209442615509,0.0,633.0,2240.0,0.0,5.0,15.699312210083,0.0,0.151374712586403,0.0,24.2711067199707,8.61942958831787,0.0,5.03232908248901,0.251375645399094,11.4075002670288,0.0,0.0,7.65052080154419,0.840790271759033,1453.11999511719,6.16586446762085,0.0422115363180637,0.0510949455201626,1.0,3.97224426269531,0.0517708286643028,5.80735492706299,0.0,0.041490912437439,1.0,0.0,0.0,1.0,2.69823408126831,1.0,0.0,1.69896376132965,0.0,0.360562384128571,0.9185471534729,0.0,0.492772251367569,5.0,0.0,0.284218370914459,0.0,0.0,2.30076956748962,40.9889869689941,3.53539276123047,0.0,0.0,0.0,41.7160797119141,3.0,1740.57543945312,0.0,52.1403656005859,1.0,1979.82788085938,0.0,55.3205757141113,1.0,2709.419921875,61.4680061340332,0.0,3.0,2685.04223632812,2.0,3.0,2642.88720703125,0.0,1.22102105617523,3.0,0.0,2.38110160827637,1.68742859363556,41.0,0.0,1.77934956550598,20.7338409423828,0.0,0.5,138.0,2.64660596847534,0.953625679016113,4.39190816879272,0.0,13.2735185623169,5.0,0.25,9.80857467651367,12.1289386749268,0.164266422390938,0.0,8.94894886016846,0.0,1.0,7.49246788024902,5.39859533309937,3.64358472824097,2.0,2.25767683982849,1.06620156764984,1.31037068367004,0.0,-0.779549896717072,1.73205077648163,4.00450420379639,0.59689736366272
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,2.86081576347351,0.0,0.00106764759402722,0.0,3.16954231262207,4.0,0.0,0.00247908150777221,0.0,114.0,206.0,0.0,0.0,9.44039058685303,0.0,0.0,0.0,12.0,5.6267523765564,0.0,3.96540641784668,0.0,5.61224508285522,0.0,0.0,3.515625,0.382951110601425,397.059997558594,3.71944761276245,0.0,0.0,2.0,2.78131771087646,0.0,4.58496236801147,80.9199981689453,0.0766553282737732,0.75,0.0,0.0,0.0,1.40377366542816,0.0,0.0,0.695703029632568,0.0,0.0,0.35623100399971,0.0,0.214285716414452,0.0,0.0,0.0,4.0,0.0,0.0,101.614059448242,0.0,0.0,2.0,0.0,23.6337184906006,0.0,681.130615234375,0.0,27.9620876312256,2.0,706.594787597656,0.0,47.3452606201172,0.0,827.613708496094,41.906608581543,0.0,0.0,817.472778320312,0.0,0.0,606.471252441406,0.0,1.00509333610535,0.0,0.0,0.0,1.10625565052032,16.0,0.0,1.08679091930389,9.72361469268799,0.0,0.428571432828903,50.0,0.856304705142975,0.775613009929657,0.200000002980232,0.0,5.54011106491089,0.0,0.0,3.61440801620483,4.48929786682129,0.383276641368866,0.0,3.91238260269165,0.0,4.0,1.7799928188324,0.753101885318756,0.268245965242386,0.0,0.0555555559694767,0.443036794662476,1.66881787776947,0.0,-0.026647724211216,0.0,2.47916269302368,-0.243061184883118
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%29,4.0,4.29504156112671,0.0,0.00584734976291656,0.0,5.76007175445557,0.0,0.0,-0.018114160746336,0.0,261.0,513.0,0.0785674229264259,7.0,9.64298629760742,0.0,0.37359693646431,0.0,12.055401802063,5.69331121444702,0.0,5.9316611289978,0.628175258636475,4.93827152252197,0.0441941730678082,0.0,2.419753074646,0.522997319698334,752.02001953125,4.33439064025879,0.153896108269691,0.0,1.0,3.06816649436951,0.218667790293694,5.08746290206909,32.5900001525879,0.0797588974237442,0.800000011920929,0.0,0.0,0.0,2.38791012763977,0.0,0.0,1.6376713514328,0.0,0.0,0.970469951629639,0.0,0.622137665748596,8.0,0.0,0.0,1.0,0.0,1.26940941810608,18.1344566345215,1.4816472530365,0.0,0.0,0.0,19.6644630432129,1.0,1155.05725097656,0.0,28.3841133117676,1.0,1376.18273925781,0.0,25.6644630432129,1.0,1981.28759765625,21.9965553283691,0.0,1.0,1804.4970703125,0.0,0.0,1383.19506835938,0.0,1.02373147010803,0.0,0.0,0.0,1.57566940784454,25.0,0.0,1.79495334625244,11.8280630111694,0.0,0.444444447755814,92.0,1.21787130832672,0.896931290626526,9.72837352752686,0.0,8.23718357086182,5.0,0.0,17.9952964782715,7.67665481567383,0.191638320684433,0.0,6.07788133621216,0.0,1.0,5.5815896987915,4.52099752426147,3.18392443656921,1.0,2.46687150001526,0.134301453828812,0.0,0.0,-0.0770390778779984,0.0,2.3773558139801,0.0131463687866926
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,0.902368903160095,0.0,0.155173391103745,0.0,0.922589004039764,2.0,0.0,-0.00501362141221762,0.0,72.0,100.0,0.0,0.0,7.24494934082031,0.0,0.0,0.0,9.0,4.04616928100586,0.0,0.5,0.0,4.83950614929199,0.0,0.0,4.5,0.333333343267441,328.029998779297,2.6831374168396,0.0,0.0,2.0,1.76840019226074,0.0,4.16992521286011,9.22999954223633,0.0,1.0,0.0,0.0,0.0,0.614792108535767,0.0,0.0,0.372521251440048,0.0,0.0,0.0874817743897438,0.0,0.0,0.0,0.0,0.25,2.0,0.0,1.41421353816986,25.1999759674072,2.30940103530884,0.0,0.0,0.0,12.5676584243774,0.0,426.856536865234,0.0,14.2318429946899,4.0,417.704132080078,0.0,17.7674465179443,0.0,441.519622802734,9.90347480773926,0.0,2.0,362.271209716797,0.0,0.0,267.556091308594,0.0,0.570414543151855,1.0,2.0,0.0,0.546750724315643,8.0,0.0,0.59486597776413,7.27602100372314,0.0,0.5,34.0,0.577350258827209,0.72130012512207,0.25,0.0,4.20190715789795,0.0,0.0,2.30940103530884,3.26254224777222,0.0,0.0,2.19858479499817,0.0,0.0,1.02022004127502,0.569035589694977,0.117851130664349,0.0,0.0,0.268622517585754,0.0,0.0,-0.0949278473854065,0.0,0.910683631896973,-0.152585357427597
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.0,5.33153676986694,0.0,-0.234380409121513,0.0,7.08817863464355,5.0,0.0,0.157591789960861,0.0,240.0,496.0,0.0785674229264259,0.0,8.94528102874756,0.0,0.326092690229416,0.0,13.4320983886719,5.19533109664917,0.0,5.9316611289978,0.601661562919617,5.32544374465942,0.0453609228134155,0.0,2.55999994277954,0.55485999584198,884.090026855469,3.9709734916687,0.115754850208759,0.0,2.0,2.87000226974487,0.145443856716156,5.08746290206909,141.300003051758,0.111196331679821,0.800000011920929,0.0,0.0,2.0,1.90305685997009,0.0,0.0,1.16443407535553,1.0,0.0,0.610032260417938,0.25,0.29176852107048,0.0,1.0,0.0,3.0,1.0,0.0,22.3122978210449,0.0,0.0,0.0,0.0,21.3220348358154,0.0,907.697875976562,0.0,32.283260345459,2.0,1070.31323242188,0.0,35.1358375549316,0.0,1516.79711914062,29.1673641204834,0.0,0.0,1430.97229003906,0.0,0.0,1107.89123535156,0.0,1.15856325626373,1.0,0.0,0.5,1.46273601055145,27.0,1.0,1.59013366699219,12.5769853591919,0.0,0.444444447755814,88.0,1.34810972213745,0.885016202926636,0.200000002980232,0.0,8.04091262817383,0.0,0.0,4.27112150192261,7.34548091888428,0.437684178352356,0.0,6.39535140991211,0.0,4.0,5.02612113952637,3.58379697799683,2.41229176521301,1.0,1.35123538970947,0.764472544193268,1.24381601810455,0.0,-0.429035246372223,1.24080646038055,3.43322372436523,0.161953657865524
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,2.0,3.48781371116638,0.0,0.0277267191559076,0.0,4.9586329460144,0.0,0.0,0.00826995726674795,0.0,230.0,440.0,0.0,6.0,8.51322937011719,0.0,0.136082768440247,0.0,12.4567470550537,4.75063180923462,0.0,5.26933193206787,0.350732952356339,5.10416650772095,0.0,0.0,2.83111119270325,0.462432771921158,601.039978027344,3.54718971252441,0.0481125228106976,0.0,0.0,2.39420700073242,0.073350615799427,5.0,92.5,0.070810928940773,0.800000011920929,0.0,0.0,0.0,1.44647336006165,0.0,0.111111111938953,0.996574282646179,0.0,0.0,0.502102375030518,0.0,0.245594993233681,10.0,0.0,0.0,0.0,0.0,0.0,18.268913269043,0.0,0.0,0.0,0.0,17.9965553283691,0.0,966.334899902344,2.0,25.9931087493896,0.0,1112.6123046875,0.0,27.100040435791,0.0,1516.52697753906,17.660737991333,0.0,0.0,1439.82458496094,0.0,0.0,983.597290039062,0.0,0.852615058422089,0.0,0.0,0.0,0.868088901042938,24.0,0.0,0.989021480083466,11.7067422866821,0.0,0.444444447755814,82.0,1.27614235877991,0.758445501327515,5.46963167190552,0.0,7.57538747787476,6.0,0.0,15.0080585479736,7.05539989471436,0.416666656732559,0.0,5.94414329528809,0.0,2.0,4.03467750549316,3.39886808395386,2.18593811988831,0.0,1.32471287250519,0.153069943189621,0.142857149243355,0.0,-0.0342711210250854,0.0,3.11453151702881,-0.0672850757837296
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.0,2.32139992713928,0.0,-0.111889742314816,0.0,2.29936194419861,1.0,0.0,0.0677135810256004,0.0,260.0,517.0,0.0,4.0,9.56467533111572,0.0,0.0833333358168602,0.0,14.0625,5.3227481842041,0.0,1.74020218849182,0.117851130664349,7.34999990463257,0.0,0.0,5.77777767181396,0.406117677688599,849.039978027344,3.55871200561523,0.0277777779847383,0.0,2.0,1.92988407611847,0.0252291187644005,5.0,58.560001373291,0.0,0.833333313465118,0.0,0.0,1.0,1.28148639202118,0.0,0.0,0.699812471866608,0.0,0.0,0.357243090867996,0.0,0.205837965011597,6.0,0.0,0.0909090936183929,2.0,0.0,2.53432321548462,18.6833953857422,1.77172791957855,0.0,0.0,0.0,17.660737991333,1.0,782.694763183594,0.0,23.0445728302002,3.0,846.2294921875,0.0,20.1590156555176,0.0,1036.89685058594,19.9886741638184,0.0,2.0,936.106262207031,0.0,1.0,787.4296875,0.0,0.433609813451767,1.0,0.0,0.0,0.541820108890533,18.0,0.0,0.450009286403656,11.9662551879883,0.0,0.454545468091965,72.0,1.10517168045044,0.320549964904785,4.95188188552856,0.0,7.61339235305786,2.0,0.0,8.87303447723389,6.64584970474243,0.0,0.0,4.2727255821228,0.0,1.0,3.63410830497742,2.32232642173767,1.4312196969986,1.0,1.03165686130524,0.387063324451447,0.25,0.0,-0.155296474695206,0.251976311206818,1.40857458114624,-0.00184348598122597
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InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.433012694120407,0.0,0.00833440199494362,0.0,0.0,1.0,0.0,0.0,0.0,29.0,26.0,0.144337564706802,0.0,3.99156379699707,0.0,0.144337564706802,0.0,4.16666650772095,2.36180734634399,0.0,0.0,0.0,1.63265311717987,0.0721687823534012,0.0,0.979591846466064,0.144337564706802,226.020004272461,1.62993609905243,0.0721687823534012,0.0,2.0,1.02604758739471,0.0,3.58496260643005,25.7800006866455,0.0,0.5,0.0,0.0,2.0,0.649519026279449,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,6.71997594833374,1.0,0.0,0.0,0.0,6.66474103927612,0.0,240.728927612305,0.0,8.02472877502441,4.0,249.101669311523,0.0,2.0,0.0,279.905395507812,0.0,0.0,1.0,68.8050308227539,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.5,0.216506347060204,2.0,0.0,0.0,4.40577745437622,0.0,0.333333343267441,26.0,0.288675129413605,0.604651808738708,1.0,0.0,2.8938467502594,0.0,0.0,1.0,2.38962864875793,0.0,0.0,1.64384686946869,0.0,0.0,1.12993609905243,0.288675129413605,0.0,0.0,0.0,0.126900359988213,0.0,0.0,-0.0846203714609146,0.0,0.40824830532074,0.0128357857465744
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InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,1.92951393127441,0.0,-0.253500878810883,0.0,1.3216780424118,0.0,0.0,-0.153742998838425,0.0,94.0,168.0,0.0,0.0,7.6492862701416,0.0,0.0,0.0,11.0,3.57076072692871,0.0,0.0,0.0,4.79289960861206,0.0,0.0,4.44444465637207,0.553819298744202,179.070007324219,2.79270768165588,0.0,0.0186432246118784,0.0,1.21125984191895,0.0,4.45943164825439,54.5699996948242,0.0,1.0,0.0,1.0,0.0,0.517270445823669,0.0,0.0,0.284269422292709,0.0,1.5,0.146458253264427,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.5,35.1737976074219,0.400000005960464,0.0,0.0,0.0,24.6407566070557,2.0,341.682891845703,0.0,34.3316535949707,0.0,340.519897460938,0.0,22.4316387176514,0.0,375.244720458984,22.2203903198242,0.0,2.0,310.168304443359,0.0,1.0,243.106704711914,0.0,0.504617691040039,3.0,2.0,0.0,0.386088639497757,12.0,0.0,0.272350877523422,8.90577697753906,0.0,0.5,46.0,1.33502495288849,0.649633347988129,0.0,0.0,5.03782272338867,0.0,0.176776692271233,1.0,4.45028877258301,0.0,0.0,3.03234791755676,0.0,0.0,1.24069023132324,0.901047587394714,0.40824830532074,1.0,0.0,0.62253075838089,0.0,0.0,-0.606948912143707,1.5,2.12078189849854,0.545852959156036
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0,1.58329737186432,0.0,0.0883279070258141,0.0,1.59039437770844,3.0,0.0,0.0226432234048843,0.0,89.0,121.0,0.117851130664349,0.0,7.94543743133545,0.0,0.151374712586403,0.0,8.10000038146973,4.50303983688354,0.0,1.65096366405487,0.267528623342514,3.40828394889832,0.039283711463213,0.0,1.99111115932465,1.01856088638306,351.040008544922,4.28472709655762,0.050458237528801,0.0,2.0,1.93882322311401,0.108646027743816,4.32192802429199,38.689998626709,0.140859037637711,1.0,0.0,0.0,0.0,1.18412029743195,0.0,0.0,0.802286446094513,0.0,0.5,0.429510623216629,0.0,0.0621117502450943,0.0,0.0,0.0,2.0,0.0,0.447213590145111,122.962066650391,1.5,0.0,0.0,0.0,21.2263793945312,0.0,649.232971191406,0.0,34.8988609313965,4.0,689.927185058594,0.0,38.2523918151855,0.0,836.4453125,27.2384014129639,0.0,1.0,590.442687988281,0.0,0.0,391.256774902344,0.0,1.12669742107391,2.0,0.0,0.0,0.96075040102005,10.0,0.0,1.11569237709045,7.56047773361206,0.0,0.5,46.0,0.70412415266037,0.784731328487396,0.5,0.0,4.73638200759888,0.0,0.0,2.94168281555176,4.09142303466797,0.16666667163372,0.0,3.10194778442383,0.0,1.0,2.08992266654968,1.28006839752197,0.835406422615051,0.0,0.136082768440247,0.448450475931168,0.0,0.0,-0.232230767607689,0.577350258827209,1.4851268529892,-0.0793997123837471
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InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,3.98138046264648,0.866025388240814,-0.274789959192276,1.5,4.25974035263062,0.0,0.433012694120407,0.111579388380051,0.0,86.0,139.0,0.0,0.0,8.15066719055176,0.670820415019989,0.70710676908493,0.0,6.50887584686279,6.84053421020508,0.899999976158142,0.0,2.00969266891479,1.83673465251923,0.0,0.0,0.87791496515274,2.00590062141418,515.049987792969,7.56757068634033,1.13841998577118,0.146969377994537,3.0,7.19453144073486,3.33132171630859,4.45943164825439,50.9300003051758,1.16590058803558,1.0,0.220454081892967,0.0,0.0,5.42447853088379,0.0,0.0,2.27683997154236,0.0,0.0,0.804984450340271,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,23.8581314086914,0.0,0.0,0.0,0.0,25.9042739868164,0.0,640.454650878906,0.0,28.8933944702148,6.0,812.268615722656,0.0,30.0129337310791,0.0,825.699401855469,12.0,0.0,0.0,937.596557617188,0.0,0.0,512.161071777344,0.0,5.20491981506348,0.0,0.0,0.0,6.78556060791016,18.0,0.0,7.15731143951416,7.47469139099121,0.0,0.5,68.0,1.02923774719238,0.881237149238586,4.94815444946289,0.0,5.31551504135132,0.0,0.0962250456213951,0.0,5.18884658813477,0.644337594509125,0.0,3.50498390197754,0.144337564706802,0.0,2.86602544784546,1.41421353816986,0.5,0.0,0.0,0.229506134986877,0.0,0.0,-0.193208903074265,0.0,2.75547456741333,0.241666406393051
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InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,4.0,0.0,0.0,2.41835045814514,0.0,0.0,0.0,3.0,1.06290197372437,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,19.0100002288818,0.462910056114197,0.0,0.0,0.0,0.0,0.0,2.58496260643005,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.7127532958984,0.0,0.0,0.0,0.0,3.95173740386963,2.0,81.0053176879883,0.0,2.95173740386963,0.0,56.6020469665527,0.0,0.0,0.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.5,6.0,0.0,0.716226994991302,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,-0.0112892696633935,0.0,0.0,-0.00265132472850382
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,4.0,0.0,0.0,2.84100031852722,0.0,0.0,0.0,3.0,1.50889050960541,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,43.0099983215332,0.801783740520477,0.0,0.0,1.0,0.0,0.0,2.58496260643005,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.7127532958984,0.0,0.0,0.0,0.0,3.95173740386963,0.0,78.7444686889648,0.0,2.95173740386963,2.0,55.1310768127441,0.0,0.0,0.0,22.3772716522217,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.5,6.0,0.0,0.697454035282135,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0441656224429607,0.0,0.0,-0.01770244166255,0.0,0.0,-0.00438037049025297
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InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,1.0,3.19735455513,0.0,-0.000925046042539179,0.0,4.20879936218262,2.0,0.0,-0.124864645302296,0.0,250.0,537.0,0.0962250456213951,5.0,9.2055549621582,0.0,0.334369868040085,0.0,13.4320983886719,5.3290376663208,0.0,2.24957680702209,0.334931492805481,6.25,0.0304290316998959,0.0,3.72889423370361,0.454462468624115,817.059997558594,3.93136715888977,0.0887164399027824,0.0,2.0,2.61842560768127,0.0786565616726875,5.08746290206909,,0.0565128102898598,0.800000011920929,0.0,0.0,1.0,1.76062476634979,0.0,0.0,1.08660686016083,0.200000002980232,0.0,0.503806471824646,0.25,0.28986594080925,5.0,1.0,0.0,2.0,1.0,0.0,20.4033718109131,0.0,0.0,0.0,0.0,20.4082851409912,1.0,931.722351074219,0.0,28.0409736633301,2.0,1060.87170410156,0.0,24.4324111938477,0.0,1400.87219238281,22.5710258483887,0.0,0.0,1223.33764648438,0.0,0.0,1039.58410644531,0.0,0.805393815040588,1.0,0.0,0.0,1.00985062122345,21.0,1.0,1.01169955730438,12.2507123947144,0.0,0.444444447755814,84.0,1.15082406997681,0.72247976064682,8.18502330780029,0.0,8.16470336914062,1.0,0.0,8.36483192443848,7.34785556793213,0.164266422390938,0.0,5.43359756469727,0.0,2.0,4.48246288299561,3.52555847167969,1.85798621177673,1.0,1.31580328941345,0.340355277061462,0.200000002980232,0.0,-0.151437699794769,0.63245552778244,2.04312229156494,0.0203722715377808
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InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,1.40824830532074,0.577350258827209,0.11322183907032,0.0,1.83155286312103,2.0,0.40824830532074,0.119487747550011,0.0,280.0,509.0,0.0,4.0,8.92552185058594,0.333333343267441,0.25,0.0,11.1111106872559,5.48871374130249,0.235702261328697,1.53261888027191,0.353553384542465,5.10416650772095,0.0,0.0,3.76923084259033,0.371785014867783,784.039978027344,4.00755071640015,0.0758903026580811,0.0,4.0,2.14869022369385,0.0782360136508942,5.0,43.5200004577637,0.0,1.0,0.0,0.0,0.0,1.22457730770111,0.0,0.0,0.797466158866882,0.0,1.17598414421082,0.427195847034454,0.0,0.23789669573307,6.0,0.0,0.0,2.0,0.0,0.0,19.0978755950928,0.0,0.0,0.0,0.0,20.6567363739014,0.0,714.406616210938,0.0,20.6567363739014,4.0,814.649597167969,0.0,20.5414905548096,0.0,889.694152832031,17.1028366088867,0.0,0.0,830.741027832031,0.0,0.0,705.812133789062,0.0,0.33905890583992,4.0,0.0,0.0,0.359042286872864,17.0,0.0,0.391287118196487,10.7946825027466,0.0,0.5,84.0,0.816496610641479,0.989076912403107,7.43807697296143,0.0,7.89897966384888,2.0,0.0,10.8086843490601,6.94010877609253,0.0,0.0,4.67423439025879,0.0,0.0,3.44684481620789,2.67354035377502,1.79911375045776,0.0,1.19570577144623,0.666455984115601,0.0,0.0,-0.286281794309616,0.0,1.10172760486603,-0.177387833595276
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,0.288675129413605,0.0,-0.0129287652671337,0.0,0.0,0.0,0.0,-0.00569543149322271,0.0,29.0,31.0,0.0,0.0,3.7172691822052,0.0,0.0,0.0,6.0,1.77543461322784,0.0,0.0,0.0,3.20000004768372,0.0,0.0,3.0,0.105409257113934,139.029998779297,0.935856580734253,0.0,0.0,1.0,0.500542044639587,0.0,3.58496260643005,46.3300018310547,0.0,1.0,0.0,1.0,0.0,0.0745356008410454,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,1.15470051765442,7.49444532394409,0.0,0.0,0.0,0.0,6.02445030212402,0.0,172.325439453125,1.0,6.05202198028564,2.0,158.43928527832,0.0,5.0517430305481,0.0,145.985885620117,1.33209192752838,0.0,1.0,90.6749114990234,0.0,1.0,17.6913776397705,0.0,0.148442402482033,0.0,0.0,0.0,0.0430331490933895,4.0,0.0,0.0,4.99156379699707,0.0,0.5,20.0,0.288675129413605,0.492207676172256,0.5,0.0,2.80806040763855,0.0,0.0,0.0,1.92166829109192,0.0,0.0,1.39384686946869,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.191675037145615,0.0,0.0,-0.126619562506676,0.0,0.577350258827209,0.0494062379002571
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,2.0,7.21552610397339,0.0,-0.00402208371087909,0.0,9.8835391998291,0.0,0.0,0.0249638855457306,0.0,240.0,630.0,0.0,6.0,11.1157712936401,0.0,0.138888895511627,0.0,15.3900003433228,7.34200096130371,0.0,3.96540641784668,0.230348020792007,5.41311120986938,0.0,0.0,3.02958583831787,1.17948949337006,747.070007324219,6.17821025848389,0.0486111119389534,0.0928137898445129,1.0,4.41410636901855,0.0879636183381081,5.24792766571045,111.059997558594,0.266069859266281,1.0,0.0267930347472429,0.0,0.0,2.95358514785767,2.0,0.0,2.08060169219971,0.0,0.0,1.38348722457886,0.0,0.927955090999603,8.0,0.0,0.0,0.0,0.0,1.64560854434967,34.7133712768555,0.918299555778503,0.0,0.0,2.0,37.3484191894531,0.0,1779.25756835938,1.0,44.1635322570801,2.0,2105.9287109375,0.0,46.6720008850098,0.0,3148.51123046875,46.502368927002,0.0,1.0,3249.5712890625,0.0,4.0,2841.99560546875,0.0,2.22471976280212,0.0,0.0,0.0,2.94812321662903,33.0,0.0,3.5958423614502,14.2591485977173,0.0,0.5,102.0,2.9243700504303,0.658446490764618,7.25204372406006,0.0,8.77100372314453,2.0,0.492799282073975,12.1917543411255,9.11066246032715,0.789851784706116,0.0,6.72455835342407,0.201184466481209,0.0,5.2823429107666,4.24597978591919,2.91572117805481,0.0,2.3995349407196,0.327840328216553,1.30139529705048,0.0,-0.119722232222557,0.0,4.78191518783569,-0.0148145323619246
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InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.0,3.07844924926758,0.0,0.015651723369956,0.0,3.4332103729248,0.0,0.0,-0.0442486554384232,0.0,251.0,473.0,0.235702261328697,3.0,8.54774475097656,0.0,0.287457466125488,1.0,12.4567470550537,4.95305967330933,0.0,2.52506470680237,0.474854648113251,5.55765581130981,0.113077633082867,0.0,3.02972650527954,0.335922211408615,244.080001831055,3.49143624305725,0.107108667492867,0.0,0.0,2.43306875228882,0.114507332444191,5.0,132.679992675781,0.0239986199885607,1.0,0.0,1.0,0.0,1.69454097747803,0.0,0.0,0.873986423015594,0.0,0.0,0.527350664138794,0.0,0.27908980846405,0.0,0.0,0.0,4.0,0.0,0.0,26.3055934906006,0.0,0.0,0.0,0.0,23.2737045288086,0.0,883.160827636719,0.0,33.297119140625,2.0,1021.52349853516,0.0,26.7674541473389,1.0,1378.6884765625,27.6612510681152,0.0,0.0,1044.98400878906,1.0,2.0,950.627868652344,1.0,0.638012588024139,0.0,0.0,0.5,0.831232190132141,19.0,0.338061690330505,0.710414528846741,11.5436058044434,0.0,0.5,80.0,1.03745746612549,,1.68811810016632,0.0,7.70270872116089,4.0,0.0,6.43187379837036,6.80506134033203,0.25,0.0,5.40193462371826,0.0,1.0,4.29859685897827,2.8039402961731,2.17042803764343,0.0,1.28603947162628,0.50411731004715,0.512992799282074,0.0,-0.326386094093323,0.75394743680954,2.32489705085754,0.0941291823983192
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InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0,0.654647946357727,0.0,0.230953961610794,0.0,0.696923434734344,1.0,0.0,-0.245941653847694,0.0,129.0,238.0,0.0,0.0,8.73930931091309,0.0,0.0,0.0,12.0,4.9009256362915,0.0,0.0,0.0,9.09090900421143,0.0,0.0,7.43801641464233,0.117851130664349,352.059997558594,2.51223731040955,0.0,0.0,5.0,1.495081782341,0.0,4.58496236801147,27.6900005340576,0.0,1.0,0.0,0.0,0.0,0.941751778125763,0.0,0.0,0.543282866477966,0.0,0.908560276031494,0.255511283874512,0.0,0.142036244273186,0.0,0.0,0.0,1.0,0.0,0.0,37.4616661071777,0.0,0.0,0.0,0.0,18.8477649688721,0.0,508.957275390625,0.0,21.124324798584,2.0,500.190856933594,0.0,19.0683345794678,0.0,510.253051757812,20.9097862243652,0.0,0.0,502.404876708984,0.0,0.0,467.279357910156,0.0,0.179558381438255,3.0,3.0,0.0,0.250215739011765,11.0,0.0,0.230193644762039,9.23420429229736,0.0,0.5,44.0,0.20412415266037,0.788853824138641,2.99395751953125,0.0,5.84606504440308,0.0,0.0,2.80488777160645,3.93915748596191,0.0,0.0,2.62877511978149,0.0,0.0,1.82685959339142,1.2742737531662,0.68454122543335,0.0,0.348461717367172,0.694509625434875,0.0,0.0,-0.488427400588989,0.0,0.433012694120407,0.067335419356823
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InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,0.0,2.53965830802917,0.0,-0.00147466454654932,0.0,3.10130476951599,0.0,0.0,0.0137823270633817,0.0,282.0,580.0,0.0,8.0,9.49882793426514,0.0,0.170103460550308,0.0,13.4320983886719,5.19697856903076,0.0,2.10257887840271,0.236435204744339,6.80529308319092,0.0,0.0,4.0,0.291330099105835,689.039978027344,3.4618022441864,0.0561312772333622,0.0,0.0,2.25419449806213,0.0488124862313271,5.08746290206909,59.9700012207031,0.0196418557316065,1.0,0.0,0.0,0.0,1.37216150760651,0.0,0.0,0.859252214431763,0.365148365497589,0.0,0.325603753328323,0.0,0.1608045399189,12.0,0.0,0.0,0.0,0.0,1.23449110984802,18.8544330596924,1.11104762554169,0.0,0.0,0.0,19.5227279663086,0.0,916.188659667969,1.0,24.9936656951904,0.0,1018.98681640625,0.0,24.8795032501221,2.0,1294.36608886719,18.2150402069092,0.0,1.0,1185.32141113281,0.0,0.0,847.443725585938,0.0,0.519709348678589,1.0,0.0,1.0,0.570058226585388,22.0,0.0,0.545248508453369,12.0875759124756,0.0,0.5,82.0,0.810617208480835,0.914615452289581,8.36953830718994,0.0,8.29202461242676,4.0,0.0,9.66111278533936,6.90607595443726,0.117851130664349,0.0,5.70336294174194,0.0,0.0,4.29105091094971,3.38411498069763,1.85076665878296,0.0,1.1806515455246,0.239372387528419,0.0,0.0,-0.0838342383503914,0.0,1.88694846630096,-0.0622194483876228
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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%2C1-3H3,5.0,5.04136896133423,0.0,0.134300261735916,0.0,7.260573387146,0.0,0.0,-0.0798024237155914,0.0,644.0,2141.0,0.0,14.0,17.0596866607666,0.0,0.287457466125488,0.0,22.6800003051758,9.9068489074707,0.0,6.53404712677002,0.22488921880722,12.0,0.0,0.0,6.76000022888184,0.78515750169754,2725.02001953125,7.11527252197266,0.0919278040528297,0.0,3.0,4.7902660369873,0.0573041327297688,5.80735492706299,12.4700002670288,0.0932265371084213,1.0,0.0,0.0,0.0,3.34842014312744,0.0,0.0,2.30556273460388,0.0,0.0,1.23510336875916,0.0,0.767329394817352,15.0,1.0,0.454280138015747,1.0,0.0,6.99716281890869,29.1344566345215,2.81658959388733,0.0,0.0,0.0,31.1627388000488,0.0,2078.65356445312,0.0,40.1624603271484,3.0,2396.72265625,0.0,42.2176513671875,0.0,3232.0029296875,44.1624603271484,0.0,3.0,3515.61865234375,0.0,0.0,3506.79736328125,0.0,1.40484130382538,1.0,0.0,0.0,1.96607422828674,41.0,0.0,2.39179992675781,19.7693748474121,0.0,0.5,138.0,1.35956633090973,0.92754590511322,28.786205291748,0.0,13.6858720779419,4.0,0.0,29.4478054046631,11.5511894226074,0.224513411521912,0.0,9.24487113952637,0.0,0.0,7.76180648803711,6.39319515228271,4.03773736953735,2.0,3.02909231185913,0.246040821075439,0.0,0.0,-0.140002518892288,0.0,2.9704258441925,-0.0517990402877331
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.5,0.0,0.109680347144604,0.0,0.0,0.0,0.0,0.0,0.0,34.0,58.0,0.0,0.0,7.80336046218872,0.0,0.0,0.0,8.0,3.65168023109436,0.0,0.0,0.0,1.75,0.0,0.0,2.22222232818604,3.38643431663513,7.05999994277954,5.55798292160034,0.0,0.728931486606598,0.0,2.89285707473755,0.0,4.0,0.0,3.7193877696991,0.5,2.81159281730652,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.2765197753906,0.0,0.0,0.0,0.0,18.7104244232178,0.0,708.911071777344,0.0,69.986946105957,2.0,771.783020019531,1.0,78.4147796630859,0.0,998.993408203125,0.0,0.0,0.0,581.665893554688,0.0,0.0,0.0,0.0,6.56038331985474,0.0,6.0,0.0,2.47959184646606,9.0,0.0,0.0,7.0,2.0,0.333333343267441,38.0,2.5,0.592888712882996,0.0,0.0,3.25,0.0,0.5,0.0,4.5,2.25,0.0,2.25,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.292480915784836,0.0,0.0,-0.109680347144604,0.0,4.5,-0.146240457892418
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%29,1.0,3.05008983612061,0.0,-0.0191033855080605,0.0,3.25661945343018,2.0,0.0,0.00737108942121267,0.0,252.0,472.0,0.117851130664349,4.0,8.89976978302002,0.0,0.234708055853844,1.0,12.4567470550537,5.25416564941406,0.0,2.18224716186523,0.323895931243896,5.55765581130981,0.079056940972805,0.0,3.02972650527954,0.396617084741592,601.070007324219,3.84432291984558,0.106834717094898,0.0,1.0,2.77505731582642,0.114541046321392,5.0,125.0,0.0339391753077507,1.0,0.0,0.0,2.0,1.85767018795013,0.0,0.0,1.09794175624847,1.15470051765442,0.0,0.638539612293243,0.111111111938953,0.343377232551575,5.0,0.0,0.0,1.0,0.0,0.0,25.1166439056396,0.0,0.0,0.0,0.0,22.4712314605713,0.0,1015.02001953125,1.0,31.5262813568115,1.0,1167.0078125,0.0,27.4687175750732,0.0,1560.53942871094,22.6650505065918,0.0,0.0,1306.734375,0.0,2.0,1036.8095703125,0.0,0.784009456634521,0.0,0.0,0.5,0.959335803985596,21.0,0.288675129413605,0.891325294971466,11.5436058044434,0.0,0.5,80.0,1.03745746612549,0.878304958343506,4.25141477584839,1.0,7.70270872116089,2.0,0.0,9.28654956817627,6.76628255844116,0.25,0.0,5.58511114120483,0.0,0.0,4.19562721252441,2.9540581703186,2.15935635566711,0.0,1.43055689334869,0.174915611743927,0.5,0.0,-0.098772220313549,0.0,2.42793583869934,0.037061370909214
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,2.0,3.48781371116638,0.0,0.0145832905545831,0.0,4.9586329460144,0.0,0.0,0.00270501663908362,0.0,230.0,440.0,0.0,6.0,8.77350234985352,0.0,0.136082768440247,0.0,12.4567470550537,4.88076829910278,0.0,5.26933193206787,0.350732952356339,5.10416650772095,0.0,0.0,2.83111119270325,0.5,721.039978027344,3.6873927116394,0.0481125228106976,0.0,0.0,2.50690865516663,0.0796118155121803,5.0,104.080001831055,0.0833333358168602,0.800000011920929,0.0,0.0,0.0,1.50863575935364,0.0,1.04277527332306,1.04163086414337,0.0,0.0,0.531730711460114,0.0,0.264090657234192,10.0,0.0,0.0,0.0,0.0,0.0,17.4399528503418,0.0,0.0,0.0,0.0,17.6647415161133,0.0,1051.61157226562,4.0,25.3294811248779,0.0,1207.34753417969,0.0,26.0494575500488,0.0,1646.71838378906,16.9971122741699,0.0,0.0,1566.87707519531,0.0,0.0,1076.45288085938,0.0,0.936467051506042,0.0,0.0,0.0,0.945904433727264,24.0,0.0,1.09223628044128,11.7067422866821,0.0,0.444444447755814,82.0,1.27614235877991,0.76840752363205,5.46963167190552,0.0,7.57538747787476,6.0,0.0,15.0080585479736,7.05539989471436,0.416666656732559,0.0,5.94414329528809,0.0,0.0,4.03467750549316,3.39886808395386,2.18593811988831,0.0,1.32471287250519,0.0679397881031036,0.0,0.0,-0.0140925543382764,0.0,3.11453151702881,-0.0334786921739578
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InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,2.22699189186096,0.0,-0.027259599417448,0.0,2.58764219284058,0.0,0.0,0.091019794344902,0.0,89.0,150.0,0.0,4.0,5.98135948181152,0.0,0.0833333358168602,1.0,9.09090900421143,3.02847790718079,0.0,1.0,0.107038088142872,4.13265323638916,0.0,0.0,2.21453285217285,0.160743087530136,214.039993286133,1.92895865440369,0.0277777779847383,0.0,0.0,1.28186655044556,0.0237628296017647,4.45943164825439,43.3699989318848,0.0259728021919727,0.666666686534882,0.0,0.0,0.0,0.780607521533966,0.0,0.0,0.431488394737244,0.0,0.0,0.127702206373215,0.0,0.0480379872024059,6.0,0.0,0.0,0.0,0.0,1.01626551151276,13.6833953857422,0.816496610641479,0.0,0.0,0.0,12.9373016357422,0.0,433.404205322266,0.0,16.4352073669434,0.0,477.553131103516,0.0,16.8783874511719,0.0,597.202575683594,14.5417680740356,0.0,1.0,534.106994628906,0.0,2.0,316.810821533203,0.0,0.347062289714813,1.0,0.0,0.0,0.409329682588577,14.0,0.0,0.345112711191177,8.26758480072021,0.0,0.400000005960464,50.0,0.636082768440247,0.820798397064209,3.96540641784668,0.0,5.25321865081787,2.0,0.0,4.29827976226807,4.36065673828125,0.20412415266037,0.0,3.34855341911316,0.0,0.0,2.62088251113892,1.79927670955658,0.702221035957336,0.0,0.34432190656662,0.21725906431675,0.5,0.0,-0.0755610838532448,0.5,1.48758697509766,-0.0506919026374817
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InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,9.0,9.0,0.0,0.0,5.6391658782959,0.0,0.0,0.0,4.0,2.92244052886963,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,2.5250928401947,4.03000020980835,4.79835081100464,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,98.2289352416992,0.0,0.0,2.0,0.0,16.2570877075195,0.0,284.861633300781,0.0,83.5319900512695,0.0,242.417053222656,0.0,0.0,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.5,12.0,0.577350258827209,0.516010105609894,0.0,0.0,1.73205077648163,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.113729648292065,0.0,0.0,-0.084744393825531,0.0,0.0,0.0278795715421438
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,8.0,6.39748668670654,0.0,0.0,0.0,10.0420055389404,0.0,0.0,0.0,0.0,424.0,971.0,0.0,14.0,12.0829038619995,0.0,0.333333343267441,0.0,14.3520708084106,7.63076829910278,0.0,10.8080863952637,0.671063303947449,5.81717443466187,0.0,0.0,2.42346930503845,0.622008442878723,1138.0,5.8678765296936,0.118055552244186,0.0,0.0,4.60851097106934,0.20096743106842,5.45943164825439,0.0,0.137891709804535,0.833333313465118,0.0,0.0,0.0,3.50982856750488,0.0,0.0,2.68677544593811,0.0,0.0,1.63824319839478,0.0,1.10563778877258,14.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,8.0,26.0,0.0,1842.15393066406,0.0,38.0,0.0,2262.54956054688,0.0,41.0,0.0,3371.4052734375,34.0,0.0,0.0,3563.28051757812,0.0,0.0,2865.00317382812,0.0,1.53096485137939,0.0,0.0,0.0,2.2973108291626,41.0,0.0,3.02507972717285,14.5182971954346,0.0,0.454545468091965,128.0,1.21099770069122,0.793904185295105,21.8347644805908,0.0,10.8989791870117,0.0,0.0,33.9523429870605,9.89075660705566,0.383276641368866,0.0,9.21295356750488,0.0,0.0,8.31940746307373,7.57893037796021,5.48903322219849,0.0,4.40065336227417,0.0,0.0,0.0,0.0,0.0,3.57441663742065,0.0
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,4.39823865890503,0.0,-0.0502743944525719,0.0,6.58242130279541,4.0,0.0,0.00845868326723576,1.0,179.0,327.0,0.0785674229264259,0.0,9.29214859008789,0.0,0.348110347986221,0.0,10.1730108261108,6.112717628479,0.0,4.32963848114014,0.713029801845551,3.78559994697571,0.0430331490933895,0.0,1.6457142829895,0.696422219276428,1159.0400390625,5.18173933029175,0.20159113407135,0.0,5.0,4.12279510498047,0.365496009588242,4.90689039230347,53.7000007629395,0.139915004372597,0.75,0.0,0.0,2.0,3.3086109161377,0.0,0.0,2.57244825363159,0.63245552778244,0.0,1.60819208621979,0.25,1.0239018201828,0.0,1.0,0.0,5.0,1.0,1.34123075008392,16.4399528503418,1.74706780910492,0.0,0.0,0.0,18.3294811248779,1.0,1100.97204589844,0.0,27.5756320953369,4.0,1327.65844726562,0.0,26.5203971862793,0.0,1949.24035644531,19.3570995330811,0.0,1.0,1782.12927246094,0.0,0.0,1265.52514648438,0.0,1.55711317062378,0.0,0.0,0.333333343267441,2.4375958442688,24.0,1.0,3.32194495201111,10.4138488769531,0.0,0.428571432828903,84.0,1.09929239749908,0.815090119838715,3.50243234634399,0.0,7.25402021408081,0.0,0.0,9.28120708465576,6.81375741958618,0.275377541780472,0.0,5.91291666030884,0.0,0.0,5.11854648590088,4.41153478622437,3.02995777130127,1.0,2.10218954086304,0.229020684957504,0.0,0.0,-0.166849657893181,0.0,2.64564681053162,0.0874186158180237
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,2.0,4.71232175827026,0.0,-0.0251564923673868,0.0,6.54292392730713,1.0,0.0,-0.237091109156609,0.0,394.0,1150.0,0.0,2.0,13.2485637664795,0.0,0.0555555559694767,0.0,19.3263893127441,7.92295074462891,0.0,6.85050106048584,0.182469829916954,9.474609375,0.0,0.0,6.09418296813965,0.593818306922913,1610.05004882812,5.86755847930908,0.020833333954215,0.0,6.0,3.8482723236084,0.0410786978900433,5.52356195449829,,0.0514953620731831,0.571428596973419,0.0,2.0,0.0,2.60223650932312,0.0,0.0,1.63662099838257,0.0,0.0,1.02842080593109,0.0,0.607528865337372,7.0,0.0,0.0,7.0,0.0,1.96161246299744,26.8723449707031,1.85735380649567,0.0,0.0,0.0,25.9925518035889,1.0,1420.90490722656,0.0,36.0953903198242,1.0,1596.63195800781,0.0,39.317195892334,0.0,2070.67895507812,43.0879402160645,0.0,1.0,2223.32202148438,0.0,2.0,2203.03784179688,0.0,0.956941246986389,1.0,0.0,0.0,1.20248794555664,35.0,0.0,1.29132580757141,16.8196258544922,0.0,0.363636374473572,112.0,1.60959541797638,0.73325777053833,12.6179504394531,0.0,10.9692344665527,4.0,0.0,19.1938896179199,9.87381267547607,0.248005643486977,0.0,7.36281681060791,0.0,2.0,6.05602502822876,4.41576480865479,3.05402445793152,2.0,2.03116941452026,0.50238025188446,0.915581583976746,0.0,-0.221480742096901,0.961124539375305,2.97902989387512,0.0566688515245914
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.0,3.48781371116638,0.0,0.0187403708696365,0.0,4.9586329460144,0.0,0.0,0.00408648420125246,0.0,230.0,440.0,0.0,6.0,9.88658905029297,0.0,0.136082768440247,0.0,12.4567470550537,5.43731164932251,0.0,5.26933193206787,0.350732952356339,5.10416650772095,0.0,0.0,2.83111119270325,0.660660147666931,489.040008544922,4.28698444366455,0.0481125228106976,0.0,0.0,2.98888921737671,0.106388509273529,5.0,52.0400009155273,0.136886715888977,0.800000011920929,0.0,0.0,0.0,1.7744802236557,0.0,0.111111111938953,1.23432004451752,0.0,0.0,0.65843939781189,0.0,0.351151168346405,10.0,0.0,0.0,0.0,0.0,0.0,32.1454849243164,0.0,0.0,0.0,0.0,21.2358455657959,0.0,1160.93017578125,2.0,32.4716911315918,0.0,1333.83264160156,0.0,37.3562355041504,0.0,1811.68762207031,24.1393203735352,0.0,0.0,1717.30029296875,0.0,0.0,1185.3466796875,0.0,1.29506874084473,0.0,2.0,0.0,1.27869057655334,24.0,0.0,1.53364551067352,11.7067422866821,0.0,0.444444447755814,82.0,1.27614235877991,0.76405930519104,5.46963167190552,0.0,7.57538747787476,6.0,0.0,15.0080585479736,7.05539989471436,0.416666656732559,0.0,5.94414329528809,0.0,0.0,4.03467750549316,3.39886808395386,2.18593811988831,0.0,1.32471287250519,0.0893483683466911,0.0,0.0,-0.0188184101134539,0.0,3.11453151702881,-0.0431985817849636
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,1.0,3.30553245544434,0.0,0.0260024257004261,0.0,4.32414865493774,0.0,0.0,0.0210224129259586,0.0,391.0,951.0,0.0,4.0,11.2913408279419,0.0,0.151374712586403,0.0,16.3718814849854,6.13155937194824,0.0,3.53414916992188,0.302046418190002,7.85204076766968,0.0,0.0,5.37890625,0.548010885715485,916.049987792969,4.40067672729492,0.0518340393900871,0.0,0.0,2.57810139656067,0.0709469616413116,5.32192802429199,74.0500030517578,0.0152145158499479,1.0,0.0,3.0,1.0,1.63689124584198,0.0,0.0,1.06548058986664,0.0,0.0,0.456870913505554,0.0,0.234230920672417,11.0,0.0,0.0833333358168602,0.0,0.0,2.57361125946045,22.6289024353027,2.53430151939392,0.0,0.0,0.0,22.6889133453369,1.0,1182.14709472656,0.0,31.04541015625,2.0,1322.13305664062,0.0,29.2115936279297,2.0,1709.84033203125,23.8792247772217,0.0,2.0,1574.400390625,0.0,1.0,1222.34228515625,0.0,0.708948850631714,0.0,0.0,0.965489387512207,0.785671353340149,26.0,0.0,0.817220211029053,14.5351696014404,0.0,0.5,98.0,1.50754058361053,0.819971859455109,5.61419296264648,0.0,9.54171371459961,2.0,0.0,12.8350505828857,8.74923896789551,0.117851130664349,0.0,6.34143400192261,0.0,1.0,4.92477178573608,4.02929449081421,2.28259062767029,4.0,1.55467653274536,0.322217762470245,0.0909090936183929,0.0,-0.109046876430511,0.0,2.44462609291077,-0.0912425741553307
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,0.0,6.10385227203369,0.0,-0.0321527756750584,0.0,7.33956098556519,0.0,0.0,0.1481923609972,1.0,341.0,939.0,0.144337564706802,5.0,11.7524185180664,0.0,0.157617628574371,0.0,17.3553714752197,6.89382648468018,0.0,5.79836463928223,0.226860836148262,7.05078125,0.039283711463213,0.0,4.48753452301025,0.922211050987244,669.090026855469,5.37824773788452,0.0486111119389534,0.0417188480496407,1.0,3.54459095001221,0.0764097943902016,5.39231729507446,131.009994506836,0.195802465081215,1.0,0.0120431939139962,0.0,1.0,2.42661547660828,1.0,0.0,1.357297539711,0.16666667163372,0.0,0.848384916782379,0.0,0.414886564016342,0.0,0.0,0.0,8.0,0.0,0.0,39.4328269958496,0.0,0.0,0.0,0.0,34.5085258483887,1.0,1500.37390136719,1.0,44.8883018493652,2.0,1738.45886230469,0.0,48.3308639526367,0.0,2465.10302734375,50.9665107727051,0.0,0.0,2361.29223632812,0.0,3.0,2088.92358398438,1.0,1.59498012065887,0.0,1.0,0.0,2.07565832138062,30.0,0.0,2.1419529914856,15.6209554672241,0.0,0.5,108.0,2.55978560447693,,4.50480794906616,0.0,9.78671264648438,5.0,0.288675129413605,11.0896501541138,9.81699085235596,0.641010880470276,0.0,6.88214731216431,0.117851130664349,1.0,5.63892364501953,3.65180683135986,3.02327489852905,1.0,1.63835000991821,0.647244513034821,1.44224953651428,0.0,-0.251453310251236,0.503952622413635,3.98825263977051,-0.0184305366128683
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.760079681873322,0.0,-0.0010634494246915,0.0,1.13807117938995,0.0,0.0,-0.0180799681693316,0.0,58.0,62.0,0.0,4.0,5.0206446647644,0.0,0.0833333358168602,,6.125,2.67698907852173,0.0,0.333333343267441,0.16666667163372,2.51999998092651,0.0,0.0,1.79999995231628,0.285207271575928,140.020004272461,1.98798704147339,0.0277777779847383,0.0,0.0,1.12198138237,0.0475345477461815,4.0,26.0200004577637,0.0,0.666666686534882,0.0,0.0,0.0,0.588768482208252,,0.0,0.440440118312836,0.0,0.0,0.095069095492363,0.0,0.0,6.0,,0.0,0.0,0.0,0.0,16.0727424621582,0.0,0.0,,0.0,10.1179227828979,0.0,411.37646484375,1.0,14.2358455657959,0.0,436.046875,0.0,11.2358455657959,,513.993774414062,4.11792278289795,,0.0,341.955291748047,,,91.2741775512695,,0.329329013824463,,,0.0,0.259733587503433,7.0,0.0,0.316126346588135,5.98312759399414,0.0,0.400000005960464,36.0,0.577350258827209,0.606076776981354,3.30192732810974,,3.78769373893738,2.0,0.0,5.65685415267944,3.3650438785553,0.0,0.0,2.30453038215637,0.0,,1.4267463684082,1.30473780632019,0.333333343267441,0.0,0.0,0.0410009883344173,0.0,,-0.0123502882197499,0.0,0.816496610641479,-0.00201437715440989
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InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,0.40824830532074,0.0,-0.013542870990932,0.0,0.20412415266037,0.0,0.0,-0.00483899237588048,0.0,45.0,50.0,0.0,0.0,4.42437601089478,0.0,0.0,0.0,7.0,2.27543449401855,0.0,0.0,0.0,4.16666650772095,0.0,0.0,3.83999991416931,0.105409257113934,214.029998779297,1.34323561191559,0.0,0.0,2.0,0.61719936132431,0.0,3.80735492706299,46.3300018310547,0.0,0.666666686534882,0.0,1.0,0.0,0.310903519392014,0.0,0.0,0.0527046285569668,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,1.0,0.0,1.5,8.49444484710693,0.0,0.0,0.0,0.0,7.02445030212402,0.0,228.729232788086,1.0,7.05202198028564,2.0,214.927444458008,0.0,6.21792840957642,0.0,202.936859130859,3.49827718734741,0.0,1.0,144.528701782227,0.0,1.0,75.9735717773438,0.0,0.117568746209145,0.0,0.0,0.0,0.104964628815651,5.0,0.0,0.0304290316998959,5.69867038726807,0.0,0.400000005960464,24.0,0.288675129413605,0.778523445129395,1.65096366405487,0.0,3.30806040763855,0.0,0.0,0.0,2.30209517478943,0.0,0.0,1.47839784622192,0.0,0.0,0.696923434734344,0.20412415266037,0.0,0.0,0.0,0.191603675484657,0.0,0.0,-0.126738503575325,0.0,0.492799282073975,0.0497499071061611
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InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,27.0,0.0,6.0,3.46410155296326,0.0,0.125,,4.16666650772095,2.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,1.33333337306976,0.0,114.0,1.15470051765442,0.0370370373129845,0.0,0.0,0.666666686534882,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,,0.38490018248558,,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,6.0,,0.0,0.0,,0.0,6.0,0.0,0.0,,0.0,6.0,0.0,233.878387451172,0.0,6.0,0.0,233.878387451172,0.0,3.0,,233.878387451172,0.0,,0.0,116.939193725586,,,0.0,,0.0,,,0.0,0.0,3.0,0.0,0.0,4.24264049530029,0.0,0.0,24.0,0.0,0.282390862703323,9.12546539306641,,3.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5,0.0,,1.06066012382507,0.75,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,3.0,9.61419677734375,0.0,0.0405692979693413,0.75,15.6609668731689,0.0,0.0,-0.225870013237,0.0,227.0,774.0,0.0,0.0,12.291130065918,0.0,0.0370370373129845,3.0,19.0476188659668,6.01626539230347,0.0,9.12546539306641,0.156742617487907,6.62993574142456,0.0,2.62074136734009,3.67346930503845,1.84200847148895,876.090026855469,5.69214963912964,0.015625,0.25,0.0,3.19214963912964,0.0600256361067295,5.39231729507446,102.419998168945,0.355205088853836,0.75,0.0625,0.0,0.0,2.43341207504272,0.0,0.0,1.56937325000763,0.0,0.0,0.61147803068161,0.0,0.308880150318146,3.0,0.0,2.69217324256897,0.0,0.0,0.0,26.7267780303955,10.4086446762085,2.87174582481384,0.0,0.0,24.8193511962891,0.0,1226.24194335938,0.0,38.3130722045898,5.0,1476.658203125,0.0,44.9793281555176,0.0,2230.90649414062,58.5458374023438,0.0,5.0,2508.83959960938,0.0,6.0,2415.4072265625,0.0,2.22545623779297,0.0,0.0,0.0,3.36472344398499,39.0,0.0,4.67701101303101,16.6961517333984,1.0,0.428571432828903,108.0,3.18048405647278,0.915059864521027,0.0,0.0,9.40747737884521,6.0,0.288675129413605,0.0,10.0741443634033,0.942758619785309,0.0,6.56723546981812,0.0962250456213951,0.0,6.31524085998535,4.6909294128418,2.74658060073853,0.0,1.30857837200165,0.168144136667252,3.1143274307251,0.0,0.00171384727582335,0.0,5.16160917282104,0.0355513580143452
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0,-0.000586994865443558,0.0,0.0,0.0,0.0,-3.65888299711514e-05,0.0,54.0,56.0,0.0,0.0,4.90577745437622,0.0,0.0,0.0,7.0,2.84933519363403,0.0,0.0,0.0,6.0,0.0,0.0,6.0,0.0,358.019989013672,1.6612309217453,0.0,0.0,4.0,0.924667656421661,0.0,3.80735492706299,38.0499992370605,0.0,1.0,0.0,0.0,1.0,0.477062076330185,0.0,0.0,0.197168782353401,1.0,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.80720400810242,7.71997594833374,0.0,0.0,0.0,0.0,6.52617311477661,0.0,256.790191650391,1.0,5.33237028121948,2.0,231.511245727539,0.0,4.33237028121948,0.0,192.682723999023,3.33237051963806,0.0,1.0,147.21760559082,0.0,0.0,100.870391845703,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,5.5355339050293,0.0,0.5,22.0,0.0,0.804808616638184,3.96540641784668,0.0,3.41421365737915,0.0,0.0,0.0,2.06066012382507,0.0,0.0,1.20710682868958,0.0,0.0,0.676776707172394,0.353553384542465,0.176776692271233,0.0,0.0,0.0258236769586802,0.0,0.0,-0.00787866022437811,0.0,0.0,-0.0044085425324738
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.0,0.0,14.0,10.0,0.0,0.0,5.34213542938232,0.0,0.0,0.0,4.0,3.27746033668518,0.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,37.0200004577637,1.96396100521088,0.0,0.0,2.0,1.92857146263123,0.0,3.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,90.5161819458008,0.0,0.0,2.0,0.0,14.3053512573242,0.0,231.67333984375,0.0,13.3053512573242,2.0,184.801040649414,0.0,44.2580909729004,0.0,111.886520385742,0.0,0.0,0.0,42.9221534729004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.41421365737915,0.0,0.333333343267441,10.0,0.0,0.653947174549103,1.0,0.0,1.91421353816986,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0663592517375946,0.0,0.0,-0.0165898129343987,0.0,0.0,-0.0331796258687973
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,1.0,0.0,0.0,-0.00710728205740452,0.0,0.0,0.0,0.0,0.0,0.0,19.0,18.0,0.0,0.0,4.21124362945557,0.0,0.0,0.0,5.0,1.94332885742188,0.0,0.0,0.0,2.25,0.0,0.0,4.0,0.288675129413605,101.01000213623,1.40467715263367,0.0,0.0,0.0,0.654653668403625,0.0,3.32192802429199,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,12.7127532958984,2.0,0.0,0.0,0.0,5.95173740386963,1.0,202.214141845703,0.0,5.95173740386963,2.0,177.264175415039,0.0,5.90347480773926,0.0,156.362060546875,0.0,0.0,2.0,62.833869934082,0.0,0.0,0.0,0.0,0.327326834201813,0.0,1.0,0.0,0.0,2.0,0.0,0.0,4.28445720672607,0.0,0.333333343267441,16.0,0.40824830532074,0.755878388881683,0.0,0.0,2.27005553245544,0.0,0.0,1.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0280767232179642,0.0,0.0,-0.0164020527154207,0.0,0.40824830532074,0.00947097409516573
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,2.0,1.14982986450195,0.0,-0.0369979292154312,0.0,1.43560826778412,0.0,0.0,0.00108274864032865,0.0,220.0,367.0,0.0,4.0,9.22211170196533,0.0,0.0833333358168602,0.0,12.0714282989502,5.28674221038818,0.0,0.333333343267441,0.117851130664349,7.3125,0.0,0.0,4.88888883590698,0.235702261328697,494.040008544922,3.1680736541748,0.0277777779847383,0.0,4.0,2.02333879470825,0.039283711463213,4.80735492706299,18.4599990844727,0.0,0.833333313465118,0.0,0.0,0.0,1.1988707780838,0.0,0.0,0.885651826858521,0.0,0.142857149243355,0.424509078264236,0.0,0.210511818528175,4.0,0.0,0.0,0.0,0.0,0.0,30.9744453430176,0.0,0.0,0.0,0.0,19.2318420410156,0.0,720.109619140625,0.0,22.5281562805176,2.0,763.223937988281,0.0,20.2318420410156,0.0,894.891662597656,17.2318420410156,0.0,0.0,816.881103515625,0.0,0.0,619.214294433594,0.0,0.368390560150146,2.0,2.0,0.0,0.393802672624588,15.0,0.0,0.464634537696838,10.2257680892944,0.0,0.454545468091965,60.0,0.40824830532074,0.618460416793823,8.98752880096436,0.0,6.86370325088501,2.0,0.0,7.88308000564575,5.17120838165283,0.0,0.0,3.89817810058594,0.0,0.0,2.79443311691284,2.31893181800842,1.35105729103088,0.0,0.819035589694977,0.456876963376999,0.0,0.0,-0.359446406364441,0.0,0.866025388240814,0.169556260108948
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.0,2.75419497489929,0.0,0.0217187218368053,0.0,3.0659646987915,1.0,0.0,-0.0648484751582146,0.0,151.0,241.0,0.117851130664349,3.0,7.06467485427856,0.0,0.234708055853844,0.0,9.55102062225342,4.01208829879761,0.0,2.94168281555176,0.301472395658493,4.02216053009033,0.0294627826660872,0.0,1.91999995708466,0.288611769676208,420.029998779297,2.79323816299438,0.0580769516527653,0.0,1.0,1.96140730381012,0.061677772551775,4.70043992996216,38.689998626709,0.0387340895831585,0.75,0.0,1.0,0.0,1.23318195343018,0.0,0.0,0.724303960800171,0.0,0.5,0.392604529857635,0.0,0.21534937620163,6.0,0.0,0.0,1.0,0.0,1.41036784648895,15.3234071731567,1.09204828739166,0.0,0.0,0.0,15.6604595184326,1.0,673.000671386719,0.0,21.7670211791992,0.0,770.127380371094,0.0,19.3246440887451,0.0,1032.09631347656,13.6604595184326,0.0,0.0,884.0751953125,0.0,0.0,593.815002441406,0.0,0.603998422622681,2.0,0.0,0.0,0.697288453578949,17.0,0.0,0.635595858097076,9.25914859771729,0.0,0.428571432828903,66.0,0.735702276229858,0.831996738910675,3.41278743743896,0.0,6.30886173248291,3.0,0.0,9.72190475463867,5.40972709655762,0.201184466481209,0.0,4.77893209457397,0.0,1.0,3.5890052318573,2.52724933624268,1.75920295715332,0.0,1.22914946079254,0.38530245423317,0.0,0.0,-0.269063860177994,0.365148365497589,1.98881256580353,0.0828628167510033
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InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,1.0,3.17280125617981,0.0,-0.000599027262069285,0.0,3.85120058059692,1.0,0.0,0.00975646916776896,0.0,535.0,1326.0,0.117851130664349,3.0,14.2652168273926,0.0,0.234708055853844,0.0,18.3402652740479,9.23765277862549,0.0,2.40685200691223,0.310301214456558,9.98810958862305,0.0294627826660872,0.0,6.20408153533936,0.734216749668121,2139.0400390625,7.16461944580078,0.0580769516527653,0.0,9.0,5.09444665908813,0.0647992268204689,5.45943164825439,54.7400016784668,0.116078779101372,0.875,0.0,0.0,0.0,3.43199157714844,0.0,0.0,2.28554344177246,0.0,0.5,1.4615181684494,0.0,0.975509405136108,5.0,0.0,0.100000001490116,8.0,0.0,4.49533557891846,30.4511604309082,1.33920276165009,0.0,0.0,0.0,30.2243385314941,0.0,1488.64709472656,0.0,36.7763748168945,3.0,1632.63549804688,0.0,32.6642150878906,0.0,2036.595703125,29.6698150634766,0.0,2.0,1920.20861816406,0.0,1.0,1657.91027832031,0.0,1.37870669364929,2.0,0.0,0.0,1.54764199256897,27.0,0.0,1.69841468334198,15.7862462997437,0.0,0.466666668653488,104.0,1.00886201858521,0.853968679904938,14.6993274688721,0.0,10.7027082443237,3.0,0.0,11.2608127593994,8.87685298919678,0.25,0.0,7.08782720565796,0.0,0.0,5.30308437347412,3.80213856697083,2.56817173957825,0.0,1.8323472738266,0.386446088552475,0.0,0.0,-0.231090471148491,0.267261236906052,2.40871000289917,0.0437207035720348
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,1.11535501480103,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.01000022888184,0.0,0.0,0.0,0.0,0.0,0.0,2.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,0.0,1.33209192752838,0.0,11.6959047317505,0.0,0.0,0.0,5.77306795120239,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.667503952980042,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,-0.0784795805811882,0.0,0.0,0.0
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,2.0,17.9260177612305,0.144337564706802,0.0356549620628357,0.0,28.6168689727783,5.0,0.599679350852966,-0.0453006103634834,7.0,373.0,1280.0,0.821495711803436,0.0,15.5999813079834,0.144337564706802,1.47153115272522,0.0,19.3222351074219,9.26879119873047,0.519891500473022,9.97220706939697,2.99700427055359,5.32544374465942,0.589479744434357,13.4982385635376,1.97025585174561,2.61490654945374,2599.06005859375,9.41183185577393,0.980714797973633,0.270282059907913,2.0,7.8988299369812,1.66323065757751,5.70043992996216,118.220001220703,0.958827495574951,0.600000023841858,0.32902404665947,2.0,0.0,6.18051719665527,0.0,0.0,4.85979270935059,0.0,0.0,3.60707902908325,0.0,2.330322265625,3.0,0.0,1.15949189662933,2.0,0.0,3.27918672561646,30.6468143463135,8.59029293060303,4.977219581604,0.0,0.0,30.9925518035889,0.0,2356.39990234375,0.0,53.6492881774902,5.0,3067.08764648438,2.16745042800903,72.5191421508789,0.0,4950.5283203125,69.8549652099609,0.0,4.0,5953.7763671875,0.0,1.0,5376.9755859375,0.0,5.80818510055542,0.0,0.0,0.0,8.88332939147949,63.0,0.0,12.9763450622559,19.447229385376,4.0,0.375,162.0,3.89808940887451,0.830538153648376,2.14426136016846,0.0,11.8789520263672,0.0,0.441747069358826,11.5696105957031,12.8060855865479,2.15856170654297,4.99843406677246,12.4038457870483,0.716238915920258,5.0,9.74539661407471,8.06282424926758,6.23859453201294,3.0,4.42493104934692,0.544784069061279,2.80120301246643,0.0,-0.104785472154617,0.0,10.7790355682373,-0.146707057952881
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.0,1.5,0.0,0.0,0.0,1.88561809062958,0.0,0.0,0.0,0.0,90.0,109.0,0.0,8.0,5.61880207061768,0.0,0.16666667163372,0.0,6.69421482086182,3.40470051765442,0.0,1.0,0.235702261328697,2.93877553939819,0.0,0.0,1.38271605968475,0.16666667163372,271.0,2.34715056419373,0.0555555559694767,0.0,0.0,1.65868926048279,0.0641500279307365,4.32192802429199,0.0,0.0277777779847383,0.666666686534882,0.0,0.0,0.0,1.13290584087372,0.0,0.0,0.756600141525269,0.0,0.0,0.303561210632324,0.0,0.153877794742584,8.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.0,11.0,0.0,575.871765136719,0.0,14.0,0.0,650.17529296875,0.0,12.0,0.0,835.183166503906,6.0,0.0,0.0,681.418579101562,0.0,0.0,303.666290283203,0.0,0.38490018248558,0.0,0.0,0.0,0.5,12.0,0.0,0.513200223445892,6.81155490875244,0.0,0.400000005960464,50.0,0.333333343267441,0.846265614032745,11.6786317825317,0.0,4.96632671356201,0.0,0.0,8.59655952453613,4.08907318115234,0.0833333358168602,0.0,3.46632647514343,0.0,0.0,2.85758924484253,2.31649661064148,1.14011943340302,0.0,0.70412415266037,0.0,0.0,0.0,0.0,0.0,0.942809045314789,0.0
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InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,2.0,5.11439657211304,0.0,0.163060948252678,0.0,5.82603883743286,0.0,0.0,-0.078241765499115,1.0,426.0,1040.0,0.0,8.0,12.9774408340454,0.0,0.16666667163372,0.0,17.3553714752197,6.93442583084106,0.0,2.45254445075989,0.23848395049572,7.51300716400146,0.0,1.42066359519958,4.73338222503662,1.12360525131226,1101.0400390625,5.57166004180908,0.0555555559694767,0.102062076330185,0.0,3.33383083343506,0.0706150457262993,5.39231729507446,35.5299987792969,0.103465132415295,0.857142865657806,0.0170103460550308,0.0,0.0,2.06583952903748,0.0,0.0,1.28309404850006,0.0,0.333333343267441,0.685382962226868,0.0,0.392142742872238,10.0,0.0,0.944940805435181,0.0,0.0,3.53533577919006,31.0361614227295,2.88494110107422,2.0800838470459,0.0,0.0,25.6121978759766,1.0,1299.17041015625,0.0,38.0025863647461,2.0,1477.47668457031,0.0,38.7770576477051,0.0,1996.11413574219,28.2801055908203,0.0,3.0,1908.12280273438,0.0,1.0,1540.85986328125,0.0,1.43263149261475,2.0,1.0,0.0,1.59116077423096,31.0,0.0,1.47534155845642,15.4578189849854,1.0,0.461538463830948,106.0,2.08073353767395,0.962704718112946,9.90748405456543,0.0,9.9198522567749,4.0,0.20412415266037,14.4015293121338,9.30275917053223,0.576132595539093,1.57125854492188,7.37979888916016,0.144337564706802,0.0,5.11881542205811,3.89253330230713,2.48553776741028,1.0,1.7287585735321,0.454747587442398,0.0,0.0,-0.245654344558716,0.816496610641479,4.12805366516113,-0.0653489530086517
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,1.0,17.2132587432861,0.0,0.0957601815462112,0.0,27.0625972747803,7.0,0.0,-0.180048167705536,6.0,788.0,2984.0,0.0721687823534012,0.0,20.9199733734131,0.0,0.407764822244644,0.0,26.0740737915039,12.8877143859863,0.0,9.78886222839355,1.14778995513916,8.54222202301025,0.0721687823534012,9.83277034759521,4.08163261413574,3.49788618087769,5344.06005859375,12.926718711853,0.341478914022446,0.417555570602417,8.0,10.4827661514282,0.815297961235046,6.04439401626587,118.220001220703,1.19770908355713,0.875,0.296267241239548,1.0,0.0,8.28645133972168,0.0,0.0,6.34908819198608,0.0,0.0,4.70547866821289,0.0,3.23337483406067,2.0,0.0,1.54697179794312,11.0,0.0,8.49854850769043,37.6468124389648,8.12343597412109,4.80323028564453,0.0,0.0,37.9925537109375,0.0,2936.02026367188,0.0,64.649284362793,5.0,3679.90502929688,1.44903707504272,76.420036315918,0.0,5937.46240234375,70.977653503418,0.0,5.0,6675.01123046875,0.0,1.0,5943.384765625,0.0,7.30545854568481,0.0,0.0,0.0,11.6532392501831,70.0,0.0,16.2653503417969,24.5601139068604,4.0,0.466666668653488,192.0,5.11469078063965,0.62286114692688,8.28097629547119,0.0,15.1383180618286,0.0,0.675528645515442,22.0230903625488,16.3871917724609,1.97892928123474,10.1600275039673,13.6240634918213,0.525080382823944,5.0,10.8622388839722,9.31106758117676,6.9972562789917,2.0,4.89177417755127,0.507839798927307,1.944580078125,0.0,-0.124755285680294,0.0,10.694429397583,-0.105167910456657
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InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,-0.0365978591144085,0.0,0.0,0.0,0.0,0.0198230687528849,0.0,24.0,20.0,0.0,0.0,4.12959432601929,0.0,0.0,0.0,5.0,2.19801902770996,0.0,0.0,0.0,4.0,0.0,0.0,4.0,0.0,44.0200004577637,1.0765768289566,0.0,0.0,1.0,0.534522473812103,0.0,3.32192802429199,0.0,0.0,1.0,0.0,2.0,0.0,0.303045749664307,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,20.4255065917969,0.0,0.0,0.0,0.0,7.90347480773926,1.0,206.063125610352,0.0,6.90347480773926,1.0,174.897933959961,0.0,5.90347480773926,0.0,125.042137145996,8.71275329589844,0.0,0.0,74.689338684082,0.0,0.0,28.1061096191406,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,4.12132024765015,0.0,0.5,14.0,0.0,0.922108352184296,2.38110160827637,0.0,2.41421365737915,0.0,0.0,0.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0772592276334763,0.0,0.0,-0.0332078598439693,0.0,0.0,0.0113530382514
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%29,6.0,21.3481788635254,0.0,-0.193183839321136,0.0,32.1558609008789,0.0,0.0,-0.0436845421791077,0.0,2634.0,17325.0,0.0,10.0,30.2115345001221,0.0,0.33791571855545,0.0,47.478458404541,18.6347312927246,0.0,0.0,0.937020421028137,17.8752002716064,0.0,0.0,10.52734375,2.83245873451233,4263.259765625,15.2974863052368,0.125863581895828,0.129261121153831,0.0,10.2356443405151,0.275738030672073,6.85798120498657,426.420013427734,0.539522230625153,0.928571403026581,0.0402007550001144,2.0,2.0,7.05727195739746,4.0,0.0476190485060215,5.0102219581604,0.868474066257477,0.0,3.15249872207642,0.0,2.10343360900879,26.0,0.0,0.0,0.0,0.0,0.0,97.0624465942383,0.0,0.0,0.0,0.0,103.401390075684,0.0,5111.92529296875,2.0,131.952713012695,0.0,6165.72900390625,0.0,144.746276855469,2.0,9326.4580078125,158.181365966797,0.0,0.0,10151.154296875,0.0,10.0,9572.197265625,0.0,4.7367959022522,0.0,0.0,1.29482793807983,5.80765914916992,110.0,0.0,7.16057634353638,42.8607139587402,0.0,0.481481492519379,326.0,8.81057643890381,0.909505128860474,9.36526298522949,0.0,26.7500953674316,14.0,1.15470051765442,37.7282447814941,28.9362106323242,2.54207372665405,0.0,21.4594135284424,0.524377405643463,6.0,17.9481086730957,15.1876564025879,10.9210119247437,6.0,9.35339832305908,1.35550630092621,10.797119140625,0.0,-0.485535621643066,0.0,14.4179229736328,-0.0484974086284637
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%2C1-4H3,2.0,3.25243210792542,0.0,0.0122478641569614,0.100000001490116,3.60032296180725,0.0,0.0,0.00971546303480864,0.0,364.0,816.0,0.0,8.0,12.2203359603882,0.0,0.16666667163372,0.0,15.3900003433228,6.58590936660767,0.0,1.53261888027191,0.214076176285744,7.13580226898193,0.0,0.0,4.5,0.831987082958221,1422.02001953125,5.29852533340454,0.0555555559694767,0.0,1.0,3.31372451782227,0.0641289129853249,5.24792766571045,6.48000001907349,0.149071201682091,1.0,0.0,0.0,0.0,2.0595850944519,0.0,0.0,1.34905076026917,0.0,0.0,0.846605122089386,0.0,0.462066680192947,10.0,2.0,0.908560276031494,1.0,0.0,6.56572437286377,19.7199764251709,3.11060929298401,0.0,0.0,0.0,20.9971122741699,0.0,1239.6875,0.0,27.6647415161133,0.0,1389.14331054688,0.0,26.6647415161133,0.0,1820.95654296875,20.3323707580566,0.0,4.0,1712.71203613281,0.0,0.0,1298.74731445312,0.0,1.37668943405151,0.0,0.0,0.0,1.26497995853424,26.0,0.0,1.19495368003845,13.8280630111694,0.0,0.5,94.0,1.40824830532074,0.67289000749588,11.8767204284668,0.0,9.05855083465576,4.0,0.0,14.3116302490234,8.28534698486328,0.333333343267441,0.0,6.33510780334473,0.0,0.0,4.65260648727417,3.58629703521729,2.48700189590454,0.0,1.60180592536926,0.166427701711655,0.0,0.0,-0.112346433103085,0.0,2.89393281936646,0.0193568989634514
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,1.0,2.55666494369507,0.0,0.0804787576198578,0.0,3.05545926094055,1.0,0.0,-0.0860458984971046,1.0,515.0,1411.0,0.0,3.0,13.7495250701904,0.0,0.0680413842201233,0.0,20.0454540252686,7.77417659759521,0.0,2.10347986221313,0.164266422390938,11.5226335525513,0.0,0.0,9.03686046600342,0.645370423793793,1939.0400390625,5.65660810470581,0.0240562614053488,0.0,5.0,3.23043608665466,0.0375895611941814,5.45943164825439,62.0499992370605,0.0152145158499479,0.875,0.0,2.0,0.0,1.99568200111389,0.0,0.0,1.28453171253204,0.0,0.0,0.685038149356842,0.0,0.386277556419373,7.0,0.0,0.391486763954163,4.0,0.0,4.56919622421265,24.6833953857422,2.45879077911377,0.0,0.0,0.0,23.660737991333,1.0,1179.01049804688,0.0,29.5462970733643,3.0,1254.95373535156,0.0,29.2655773162842,1.0,1489.21276855469,24.4911079406738,0.0,3.0,1400.05920410156,0.0,0.0,1169.48181152344,0.0,0.721770942211151,1.0,0.0,0.0,0.714346528053284,26.0,0.0,0.695985853672028,16.3720321655273,0.0,0.466666668653488,98.0,1.30341649055481,0.893884479999542,11.5481672286987,0.0,10.5240755081177,3.0,0.0,12.0373210906982,8.89262199401855,0.117851130664349,0.0,6.29156684875488,0.0,2.0,4.4073281288147,3.31545758247375,2.02451276779175,1.0,1.27782678604126,0.370870351791382,0.125,0.0,-0.201298296451569,0.436435788869858,2.15085911750793,-0.0132272681221366
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,0.594861328601837,0.0,-0.0205108150839806,0.0,0.492799282073975,0.0,0.0,-0.00502320751547813,0.0,70.0,88.0,0.0,0.0,5.54531621932983,0.0,0.0,0.0,7.11111116409302,3.51502966880798,0.0,0.0,0.0,3.92000007629395,0.0,0.0,2.38016533851624,0.100000001490116,369.029998779297,2.44952630996704,0.0,0.0,6.0,1.69792556762695,0.0,4.16992521286011,32.6699981689453,0.0,0.666666686534882,0.0,0.0,0.0,1.13564145565033,0.0,0.0,0.757076680660248,0.0,0.0,0.502847373485565,0.0,0.0788675099611282,0.0,1.0,0.0,4.0,0.0,0.0,10.4944448471069,0.0,0.0,0.0,0.0,10.2458248138428,0.0,392.864410400391,0.0,11.218207359314,2.0,410.619842529297,0.0,12.3289251327515,1.0,453.736053466797,4.99655437469482,0.0,0.0,475.236450195312,0.0,1.0,118.212493896484,0.0,0.182246178388596,0.0,0.0,0.0,0.207735031843185,11.0,1.0,0.182246178388596,6.52709770202637,0.0,0.400000005960464,38.0,0.20412415266037,0.458459287881851,8.25481796264648,0.0,4.43185186386108,0.0,0.0,0.0,3.26583743095398,0.0,0.0,2.55209517478943,0.0,0.0,1.77216470241547,1.23017168045044,0.853643178939819,0.0,0.246399641036987,0.058386106044054,0.0,0.0,-0.0322696194052696,0.0,0.492799282073975,0.029028968885541
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,0.0,0.0419334247708321,0.0,0.0,1.0,0.0,0.0,0.0,19.0,18.0,0.0,0.0,4.68613719940186,0.0,0.0,0.0,5.0,2.51933932304382,0.0,0.0,0.0,2.25,0.0,0.0,4.0,0.524890661239624,29.0300006866455,2.13103771209717,0.0,0.0,1.0,1.04978132247925,0.0,3.32192802429199,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.1382598876953,0.0,0.0,0.0,0.0,9.85521221160889,0.0,242.588073730469,0.0,17.5679664611816,2.0,218.266159057617,0.0,17.4255065917969,0.0,180.682388305664,0.0,0.0,0.0,68.0624389648438,0.0,0.0,0.0,0.0,0.595170080661774,0.0,3.0,0.0,0.0,2.0,0.0,0.0,4.28445720672607,0.0,0.333333343267441,16.0,0.40824830532074,0.356188267469406,0.0,0.0,2.27005553245544,0.0,0.0,1.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.152642473578453,0.0,0.0,-0.0496864542365074,0.0,0.40824830532074,-0.0685682073235512
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,2.0,1.84945595264435,0.0,-0.00018102556350641,0.0,2.38298654556274,0.0,0.0,-6.58309363643639e-06,0.0,168.0,252.0,0.0,9.0,7.27350282669067,0.0,0.185395404696465,0.0,9.55102062225342,4.2707257270813,0.0,1.31037068367004,0.190371423959732,4.48148155212402,0.0,0.0,2.47933888435364,0.262891709804535,469.010009765625,2.98803377151489,0.0598527938127518,0.0,0.0,2.01780605316162,0.0459639020264149,4.70043992996216,26.0200004577637,0.0277777779847383,1.0,0.0,0.0,0.0,1.30617260932922,0.0,0.0,0.884900152683258,0.0,0.0,0.386894524097443,0.0,0.202374130487442,10.0,0.0,0.0,0.0,0.0,0.0,13.3599882125854,0.0,0.0,0.0,0.0,14.1661853790283,0.0,784.761596679688,1.0,18.3323707580566,0.0,881.181762695312,0.0,16.3323707580566,0.0,1130.16564941406,11.1661853790283,0.0,0.0,993.270812988281,0.0,0.0,656.499389648438,0.0,0.496011286973953,0.0,0.0,0.0,0.580187559127808,16.0,0.0,0.61141961812973,9.09601211547852,0.0,0.5,64.0,0.622008442878723,0.876612901687622,12.7816572189331,0.0,6.36017322540283,3.0,0.0,11.7084808349609,5.41804218292236,0.0833333358168602,0.0,4.37700986862183,0.0,0.0,3.36283898353577,2.78210639953613,1.50921308994293,0.0,0.93403172492981,0.0153829231858253,0.0,0.0,-0.00502963876351714,0.0,1.35105729103088,-0.00247413129545748
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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%2C16-17H2,2.0,3.38035488128662,0.0,0.0321035832166672,0.0,4.61595249176025,0.0,0.0,-0.00403363490477204,0.0,274.0,552.0,0.0,6.0,10.593695640564,0.0,0.136082768440247,0.0,13.4320983886719,5.89441823959351,0.0,4.50854015350342,0.368390560150146,5.76000022888184,0.0,0.0,3.48444437980652,0.729695737361908,628.039978027344,4.70290756225586,0.0481125228106976,0.0,1.0,3.19262623786926,0.116352938115597,5.08746290206909,52.0400009155273,0.109108947217464,1.0,0.0,0.0,0.0,2.00318169593811,0.0,0.100000001490116,1.32037937641144,0.0,0.0,0.750921726226807,0.0,0.380648612976074,10.0,0.0,0.0,1.0,0.0,0.0,33.1454849243164,0.0,0.0,0.0,0.0,22.2358455657959,0.0,1203.39184570312,2.0,33.4716911315918,0.0,1366.18395996094,0.0,37.3562355041504,0.0,1817.27648925781,24.1393203735352,0.0,0.0,1670.65222167969,0.0,0.0,1161.79333496094,0.0,1.29484522342682,0.0,2.0,0.0,1.36088800430298,24.0,0.0,1.53873026371002,12.4138488769531,0.0,0.5,86.0,1.35105729103088,0.732401251792908,7.25204372406006,0.0,8.05855083465576,6.0,0.0,15.8385400772095,7.5029935836792,0.333333343267441,0.0,6.08022594451904,0.0,0.0,4.21766519546509,3.41826200485229,2.09337735176086,0.0,1.29687428474426,0.0922558382153511,0.0,0.0,-0.0219810679554939,0.0,2.9750542640686,-0.0463068820536137
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InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,5.29395484924316,0.0,-0.0228299684822559,0.0,8.15641498565674,2.0,0.0,-0.199142158031464,2.0,183.0,405.0,0.0641500279307365,0.0,11.1137495040894,0.0,0.347716152667999,0.0,12.4567470550537,6.59340715408325,0.0,4.24264049530029,0.615596115589142,4.34911251068115,0.0372678004205227,1.15470051765442,2.48828125,3.56898164749146,385.070007324219,7.77732419967651,0.184332758188248,0.892755091190338,2.0,4.03246784210205,0.278502225875854,5.0,62.6800003051758,0.149249538779259,0.75,0.0,2.0,0.0,3.24216198921204,0.0,0.0,2.48183035850525,0.0,0.0,1.46552443504333,0.0,0.995282053947449,2.0,1.0,0.0,2.0,0.0,0.0,47.1749382019043,0.0,0.0,0.0,0.0,27.6350154876709,2.0,1417.59130859375,0.0,75.3890151977539,0.0,1673.32006835938,0.0,42.1041107177734,0.0,2364.078125,39.1493873596191,0.0,0.0,2060.90991210938,0.0,2.0,1696.76635742188,0.0,2.3341372013092,0.0,3.0,0.0,3.6075336933136,24.0,0.0,4.68471479415894,11.9222850799561,1.0,0.428571432828903,86.0,2.35380864143372,0.860397577285767,3.96540641784668,1.0,7.39966535568237,0.0,0.353553384542465,6.87156677246094,7.7590389251709,0.36982524394989,0.730296730995178,5.42431783676147,0.0,0.0,4.68657207489014,3.92355966567993,2.06961703300476,2.0,1.42892241477966,0.43500217795372,0.25,0.0,-0.228622242808342,0.0,3.06982517242432,0.0984530672430992
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,3.67258810997009,0.0,-0.0481136068701744,0.0,5.36710071563721,3.0,0.0,0.00713324500247836,0.0,166.0,272.0,0.0785674229264259,0.0,8.42190551757812,0.0,0.37359693646431,0.0,9.2421875,5.70203447341919,0.0,2.80396580696106,0.648104131221771,3.53875231742859,0.0430331490933895,0.0,1.546875,0.47747141122818,974.039978027344,4.62896919250488,0.219020053744316,0.0,6.0,3.7165515422821,0.315344512462616,4.80735492706299,53.7000007629395,0.0940491408109665,0.75,0.0,0.0,2.0,3.01035833358765,0.0,0.0,2.3822820186615,0.63245552778244,0.0,1.39094066619873,0.25,0.935019969940186,0.0,1.0,0.0,6.0,1.0,0.0,15.4399518966675,0.0,0.0,0.0,0.0,17.3294811248779,1.0,984.851196289062,0.0,25.5756320953369,3.0,1181.72888183594,0.0,23.1880264282227,0.0,1709.78369140625,16.3570995330811,0.0,0.0,1499.60827636719,0.0,0.0,1006.52691650391,0.0,1.14936113357544,0.0,0.0,0.333333343267441,1.88137233257294,21.0,1.0,2.49494576454163,9.54360580444336,0.0,0.428571432828903,78.0,0.894173979759216,0.720978319644928,5.41658639907837,0.0,6.84333658218384,0.0,0.0,8.90622711181641,6.28625202178955,0.191638320684433,0.0,5.43360376358032,0.0,0.0,4.78612565994263,4.15251350402832,2.7225456237793,1.0,1.9376163482666,0.229221642017365,0.0,0.0,-0.166599407792091,0.0,2.1363730430603,0.0858691334724426
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InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,4.0,6.66115188598633,0.0,0.148666232824326,1.0,10.4796323776245,0.0,0.0,-0.178984403610229,0.0,324.0,716.0,0.0,8.0,10.7439393997192,0.0,0.25738850235939,0.0,13.6483936309814,6.54972457885742,0.0,6.12046384811401,0.549626410007477,5.32525968551636,0.0,0.0,2.20320010185242,0.58117014169693,845.039978027344,5.03989744186401,0.0909108966588974,0.0,2.0,3.89605355262756,0.164997741580009,5.32192802429199,40.6199989318848,0.139145389199257,0.800000011920929,0.0,0.0,0.0,2.86801719665527,0.0,0.0,2.11573004722595,0.0,0.0,1.2546558380127,0.0,0.810561120510101,8.0,2.0,0.0,0.0,0.0,0.0,22.268913269043,0.0,0.0,0.0,0.0,24.6889133453369,2.0,1461.90258789062,0.0,37.1005973815918,2.0,1789.49853515625,0.0,42.4289665222168,0.0,2663.41528320312,36.6504020690918,0.0,0.0,2828.48803710938,0.0,2.0,2224.81469726562,0.0,1.39484524726868,0.0,0.0,0.0,1.99653136730194,38.0,0.0,2.58968877792358,13.6898698806763,0.0,0.444444447755814,114.0,1.26256453990936,0.766189336776733,11.9822311401367,0.0,9.75401973724365,4.0,0.0,18.7522296905518,8.93412971496582,0.505908012390137,0.0,8.33690071105957,0.0,0.0,7.33525800704956,6.37495088577271,4.51003742218018,2.0,3.4800341129303,0.355355232954025,0.200000002980232,0.0,-0.201447501778603,0.0,3.78775095939636,0.00305889965966344
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InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,1.0,1.95425176620483,0.0,-0.0294161457568407,0.0,2.71106457710266,0.0,0.0,-0.00431009288877249,0.0,108.0,144.0,0.0,4.0,6.04011106491089,0.0,0.151374712586403,0.0,7.63888883590698,3.64682960510254,0.0,1.65096366405487,0.282117545604706,3.1640625,0.0,0.0,1.60000002384186,0.219913199543953,290.019989013672,2.58179330825806,0.0532932952046394,0.0,2.0,1.79486393928528,0.0708615332841873,4.45943164825439,44.4799995422363,0.0240562614053488,1.0,0.0,0.0,0.0,1.22033607959747,0.0,0.0,0.839010834693909,0.0,0.0,0.366250514984131,0.0,0.177149802446365,5.0,0.0,0.0,2.0,0.0,0.0,12.5489377975464,0.0,0.0,0.0,0.0,12.9962759017944,1.0,552.516235351562,0.0,18.1028366088867,0.0,629.067138671875,0.0,15.6604595184326,0.0,830.081115722656,8.99627590179443,0.0,0.0,700.335083007812,0.0,1.0,352.019012451172,0.0,0.441986858844757,1.0,0.0,0.0,0.569400668144226,14.0,0.0,0.627074122428894,7.68179845809937,0.0,0.5,56.0,0.622008442878723,0.860608160495758,6.63197565078735,0.0,5.36017322540283,2.0,0.0,8.44211196899414,4.72284078598022,0.0833333358168602,0.0,3.80187177658081,0.0,0.0,3.1080687046051,2.60960268974304,1.43704426288605,1.0,0.811929047107697,0.244870468974113,0.0,0.0,-0.141916289925575,0.5,1.29197371006012,0.0529459789395332
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,1.0,0.654647946357727,0.0,0.000596473691985011,0.0,0.637136876583099,0.0,0.0,0.000170527986483648,0.0,81.0,94.0,0.0,5.0,5.17120838165283,0.0,0.102062076330185,0.0,7.11111116409302,2.90646553039551,0.0,0.0,0.0721687823534012,3.92000007629395,0.0,0.0,2.38016533851624,0.117851130664349,289.019989013672,1.86649942398071,0.0320750139653683,0.0,1.0,1.14901089668274,0.0226804614067078,4.16992521286011,38.0499992370605,0.0,1.0,0.0,0.0,1.0,0.713712811470032,0.0,0.0,0.407100260257721,1.0,0.0,0.123928338289261,0.0,0.0453609228134155,5.0,0.0,0.0,0.0,0.0,0.0,9.7199764251709,0.0,0.0,0.0,0.0,9.52617359161377,0.0,424.942443847656,1.0,10.3323707580566,1.0,444.616119384766,0.0,8.49855613708496,0.0,500.734069824219,5.66474103927612,0.0,0.0,382.572723388672,0.0,0.0,201.261352539062,0.0,0.19500832259655,0.0,0.0,0.0,0.219913199543953,8.0,0.0,0.169289261102676,6.52709770202637,0.0,0.5,38.0,0.20412415266037,0.800288915634155,7.73231601715088,0.0,4.43185186386108,1.0,0.0,3.96540641784668,3.29271101951599,0.0,0.0,2.42166829109192,0.0,0.0,1.88406312465668,1.30929589271545,0.492799282073975,0.0,0.246399641036987,0.0308699980378151,0.0,0.0,-0.0130338985472918,0.0,0.433012694120407,-0.00318166660144925
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InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,2.0,4.27267599105835,0.0,0.0119398981332779,0.100000001490116,4.8503532409668,0.0,0.0,-0.0134408306330442,0.0,377.0,899.0,0.0,8.0,12.4214773178101,0.0,0.16666667163372,0.0,16.3718814849854,6.58292675018311,0.0,3.34162521362305,0.19245009124279,7.31985712051392,0.0,0.0,4.25,0.813982486724854,1301.03002929688,5.21172666549683,0.0555555559694767,0.0,0.0,3.29178237915039,0.0526229776442051,5.32192802429199,23.5499992370605,0.183091893792152,1.0,0.0,0.0,0.0,1.98856115341187,0.0,0.0,1.23212742805481,0.0,0.0,0.733323395252228,0.0,0.439376950263977,11.0,2.0,0.908560276031494,0.0,0.0,5.90230369567871,21.4944458007812,3.77033662796021,0.0,0.0,0.0,22.3292026519775,0.0,1285.783203125,0.0,30.3289241790771,0.0,1458.62084960938,0.0,31.9931087493896,0.0,1950.19226074219,25.660737991333,0.0,4.0,1920.34289550781,0.0,1.0,1499.51171875,0.0,1.44834876060486,0.0,0.0,0.0,1.33704519271851,30.0,0.0,1.24900186061859,14.6983060836792,0.0,0.5,100.0,1.52578341960907,0.832297682762146,8.69190216064453,0.0,9.48607063293457,4.0,0.0,15.6241292953491,8.69686985015869,0.52578341960907,0.0,7.00575113296509,0.0,0.0,5.05976009368896,3.68780708312988,2.66021800041199,1.0,2.01539397239685,0.287030309438705,0.0,0.0,-0.150323867797852,0.0,3.62239933013916,0.00506332656368613
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InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,1.0,0.0,0.0,-0.00325831468217075,0.0,0.0,0.0,0.0,0.0,0.0,19.0,18.0,0.0,0.0,4.0481071472168,0.0,0.0,0.0,5.0,2.00889039039612,0.0,0.0,0.0,2.25,0.0,0.0,4.0,0.25,101.01000213623,1.35799860954285,0.0,0.0,1.0,0.684365212917328,0.0,3.32192802429199,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,12.7127532958984,2.0,0.0,0.0,0.0,5.95173740386963,1.0,201.709381103516,0.0,5.95173740386963,2.0,177.395156860352,0.0,5.90347480773926,0.0,155.535827636719,0.0,0.0,1.0,61.1233901977539,0.0,0.0,0.0,0.0,0.283473342657089,0.0,1.0,0.0,0.0,2.0,0.0,0.0,4.28445720672607,0.0,0.333333343267441,16.0,0.40824830532074,0.6965212225914,0.0,0.0,2.27005553245544,0.0,0.0,1.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0495115518569946,0.0,0.0,-0.0277536027133465,0.0,0.40824830532074,0.00625614169985056
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,0.20412415266037,0.0,-0.0186936315149069,0.0,0.20412415266037,1.0,0.0,-0.00326011050492525,1.0,47.0,52.0,0.0,0.0,4.54816722869873,0.0,0.0,0.0,7.0,2.21677231788635,0.0,0.0,0.0,4.16666650772095,0.0,0.0,6.0,0.40824830532074,183.029998779297,1.76414859294891,0.0,0.0,1.0,0.460573554039001,0.0,3.80735492706299,38.6599998474121,0.0,0.666666686534882,0.0,0.0,0.0,0.179500222206116,0.0,0.0,0.0608580633997917,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,8.90892601013184,2.0,0.0,0.0,0.0,7.43902397155762,0.0,183.268737792969,0.0,7.27274608612061,3.0,170.179931640625,0.0,5.16246128082275,1.0,160.31867980957,3.66446256637573,0.0,2.0,91.6969985961914,0.0,1.0,56.0203437805176,0.0,0.16666667163372,1.0,0.0,0.0,0.0745356008410454,4.0,0.0,0.0304290316998959,5.69867038726807,0.0,0.400000005960464,24.0,0.40824830532074,0.804349362850189,0.0,0.0,3.27005553245544,0.0,0.0,1.0,2.53607535362244,0.0,0.0,1.13502776622772,0.0,0.0,0.61237245798111,0.40824830532074,0.0,0.0,0.0,0.0988028720021248,0.0,0.0,-0.0633709132671356,0.5,0.288675129413605,0.0365481041371822
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,2.62132024765015,0.0,-0.313291847705841,0.0,0.0,0.0,0.0,0.181322500109673,0.0,48.0,88.0,0.0,0.0,8.15077590942383,0.0,0.0,0.0,9.0,4.82412958145142,0.0,0.0,0.0,3.92000007629395,0.0,0.0,2.0,0.70710676908493,252.039993286133,3.20495796203613,0.0,0.125,4.0,3.6167619228363,0.0,4.16992521286011,40.4599990844727,0.0,1.0,0.0,0.0,0.0,1.89259576797485,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.0651168823242,0.0,0.0,2.0,0.0,19.9695358276367,0.0,602.619079589844,0.0,21.9695358276367,4.0,622.653137207031,0.0,47.9086036682129,0.0,749.134826660156,81.4804611206055,0.0,0.0,653.450317382812,0.0,0.0,225.708770751953,0.0,2.5574369430542,0.0,0.0,0.0,3.27932834625244,12.0,0.0,0.0,7.3284273147583,1.0,0.5,36.0,0.70710676908493,0.950753808021545,3.0,0.0,4.24264049530029,0.0,0.125,0.0,2.91421365737915,0.0,4.0,3.0,0.0,2.0,1.5,0.0,0.0,0.0,0.0,0.238225370645523,0.25,0.0,-0.0544596798717976,0.0,2.12132024765015,0.0673163533210754
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,0.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.0,0.0,14.0,10.0,0.0,0.0,3.26778674125671,0.0,0.0,0.0,4.0,1.38389337062836,0.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,3.01999998092651,0.566946685314178,0.0,0.0,0.0,0.321428567171097,0.0,3.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0,0.0,6.90347480773926,0.0,120.742179870605,0.0,5.90347480773926,0.0,95.7451095581055,0.0,8.71275329589844,0.0,58.8698501586914,0.0,0.0,0.0,23.4958324432373,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,3.41421365737915,0.0,0.333333343267441,10.0,0.0,0.56657075881958,1.0,0.0,1.91421353816986,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0173531658947468,0.0,0.0,-0.0043382914736867,0.0,0.0,-0.00867658294737339
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,2.0,6.55718564987183,0.0,0.0330509319901466,0.0,9.29257202148438,0.0,0.0,-0.3865966796875,0.0,465.0,1421.0,0.0,6.0,12.2593088150024,0.0,0.136082768440247,1.0,20.3136005401611,6.53469562530518,0.0,6.48384094238281,0.276854544878006,8.13148307800293,0.0,1.50699305534363,5.25,0.727733850479126,472.100006103516,4.89344024658203,0.0481125228106976,0.0134987309575081,0.0,3.17750811576843,0.0817336365580559,5.58496236801147,80.6699981689453,0.116858467459679,1.0,0.00449957698583603,0.0,0.0,2.01516962051392,0.0,0.0,1.30798602104187,0.0,0.0,0.613401293754578,0.0,0.331163734197617,10.0,0.0,0.0,0.0,0.0,0.0,40.4512176513672,0.0,0.0,0.0,0.0,31.2985782623291,1.0,1216.50219726562,0.0,51.6930084228516,1.0,1424.49877929688,0.0,52.8098297119141,0.0,1982.07556152344,49.9362373352051,3.0,0.0,2007.41613769531,0.0,3.0,1684.88427734375,0.0,1.24337410926819,1.0,1.0,0.0,1.37565720081329,38.0,0.0,1.51420867443085,18.0685501098633,1.0,0.5,124.0,3.05568814277649,0.824946165084839,4.52188587188721,0.0,11.0912427902222,6.0,0.288675129413605,14.4383792877197,11.3438882827759,0.878584921360016,1.46579539775848,7.9840874671936,0.144337564706802,1.0,6.15186405181885,5.14406204223633,3.12564563751221,1.0,2.19868588447571,0.671149611473083,1.62865054607391,0.0,-0.316678464412689,0.730296730995178,5.11621618270874,0.0776693597435951
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,4.97606754302979,0.0,-0.0473261401057243,0.0,7.01965713500977,0.0,0.0,3.46944695195361e-18,0.0,102.0,174.0,0.0,0.0,9.80336093902588,0.0,0.0370370373129845,0.0,10.0833330154419,4.90168046951294,0.0,9.12546539306641,0.222222223877907,3.3950617313385,0.0,0.0,1.5625,0.85042005777359,12.0600004196167,4.15168046951294,0.015625,0.0,0.0,4.0044116973877,0.106302507221699,4.58496236801147,0.0,0.482142865657806,0.25,0.0,0.0,0.0,2.00220584869385,0.0,0.0,1.00110292434692,0.0,0.0,0.45367643237114,0.0,0.120535716414452,6.0,0.0,0.0,0.0,0.0,0.0,58.2765197753906,0.0,0.0,0.0,0.0,23.7104244232178,0.0,1112.02917480469,0.0,41.4208488464355,0.0,1287.06384277344,0.0,90.6973724365234,0.0,1797.39135742188,69.986946105957,0.0,0.0,1744.31628417969,0.0,0.0,845.620544433594,0.0,2.77899146080017,0.0,6.0,0.0,3.65978360176086,21.0,0.0,4.78164720535278,9.46410179138184,0.0,0.200000002980232,60.0,1.15470051765442,0.382509410381317,0.0,0.0,5.46410179138184,6.0,0.0,0.0,5.154700756073,0.666666686534882,0.0,4.97606754302979,0.0,0.0,2.87293410301208,1.65868926048279,0.829344630241394,0.0,0.222222223877907,0.189304560422897,0.0,0.0,-3.46944695195361e-18,0.0,3.64273452758789,-0.0946522802114487
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,5.19171476364136,0.0,-0.00238782679662108,0.0,7.23896408081055,0.0,0.0,0.0232048593461514,0.0,117.0,220.0,0.0,0.0,10.0777149200439,0.0,0.0370370373129845,0.0,11.0769233703613,4.947105884552,0.0,9.12546539306641,0.211374327540398,4.02216053009033,0.0,0.0,1.77514791488647,0.759714424610138,100.059997558594,3.99298191070557,0.015625,0.0,0.0,3.61572241783142,0.0949643030762672,4.70043992996216,9.22999954223633,0.379292339086533,0.5,0.0,0.0,0.0,2.03931617736816,0.0,0.0,1.01965808868408,0.0,0.0,0.462954044342041,0.0,0.136512726545334,6.0,0.0,0.0,0.0,0.0,0.0,52.3382377624512,1.78549027442932,0.0,0.0,0.0,23.4228706359863,0.0,1081.01147460938,0.0,39.1815567016602,0.0,1252.58203125,0.0,79.8965454101562,0.0,1754.67395019531,66.7092361450195,0.0,1.0,1777.88549804688,0.0,0.0,1010.91735839844,0.0,2.32791471481323,1.0,5.0,0.0,3.11297369003296,23.0,0.0,3.9619312286377,10.1712083816528,0.0,0.333333343267441,64.0,1.09833323955536,0.684034168720245,0.0,0.0,6.00210618972778,6.0,0.0,0.0,5.36768674850464,0.601579308509827,0.0,5.13947534561157,0.0,0.0,3.43868207931519,1.98532402515411,1.01792728900909,0.0,0.34362655878067,0.315867394208908,0.0,0.0,-0.0824853256344795,0.0,3.48826050758362,-0.122935317456722
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