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

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InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,13.1400003433228,0.0,0.0,0.0,0.0,2.97716236114502,0.0,1.76595902442932,0.0,20.0,0.0680413842201233,1.03125095367432,0.0,0.0,0.594819009304047,0.0,0.0,20.0,0.0,0.340206921100616,0.0,5.77446889877319,0.0,0.0,5.66418409347534,0.0,0.0,0.0,0.0,0.0,5.66418409347534,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.147537589073181,3.5355339050293,0.0,3.20000004768372,-0.0772636160254478,0.0,2.5,0.0,1.44000005722046,0.0034948168322444,1.76776695251465,0.0,101.01000213623,156.441818237305,2.0,0.0,0.639999985694885,0.0,0.0,156.167953491211,1.25,0.0,0.0,15.0,1.0,1.0,155.737380981445,0.883883476257324,0.0,4.24264049530029,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,4.73219299316406,1.16105437278748,0.0,11.0974588394165,0.0,0.307846754789352,0.675262272357941,10.9282035827637,0.0,6.97008466720581,0.372661560773849,318.0,0.0,5.45373868942261,0.0,0.0,4.37090396881104,0.111542902886868,0.0,120.0,0.208587795495987,3.48949384689331,0.0,20.0,2.74007701873779,0.0,24.0,0.0,0.0,13.0823335647583,0.0,1.73870468139648,36.0,0.0,40.0,1.209477186203,0.0,1.51496601104736,0.0,0.602670907974243,35.0,0.0,13.1040830612183,2.47072172164917,12.534722328186,0.0,0.141056790947914,9.91581630706787,3.4527952671051,4.75,0.0,9.12849235534668,0.0,916.0,1749.96716308594,0.0,0.0,1.82082641124725,0.0,0.0,2190.57788085938,8.62400817871094,12.0,0.0,680.0,0.0,12.0,3363.40087890625,8.1390266418457,0.0,17.6548461914062,0.0,0.0,3642.68139648438,7.58610868453979,3.45332527160645,31.8787746429443,0.0,40.0,2989.47094726562,0.0,5.71068239212036,6.6857852935791
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,12.8900003433228,0.0,0.0,0.125,0.0,3.33396482467651,0.0,1.84973108768463,0.0,36.0,0.0,1.02456390857697,0.0,0.0,0.566487431526184,0.0286887660622597,0.0,24.0,0.0,0.312602013349533,0.0,6.35998821258545,0.172132596373558,0.0,6.33237028121948,0.0,0.0,0.0,0.0,0.0,6.33237028121948,0.0,3.16618514060974,0.0,0.0,0.0,0.0,0.0,0.0,0.0791397169232368,4.24264049530029,0.0,4.16666650772095,-0.0437007546424866,0.0,3.0,0.0,2.22222232818604,0.000813454913441092,2.12132024765015,0.0,91.0100021362305,211.321029663086,0.0,0.00331744039431214,1.33333337306976,0.0,0.0,211.235198974609,1.5,5.0,0.0,27.0,2.0,3.0,211.081634521484,1.06066012382507,0.0,6.08364343643188,0.0,0.0,105.502426147461,0.75,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0680413842201233,0.760079681873322,26.0200004577637,2.07593297958374,0.0,0.0680413842201233,0.20412415266037,5.80940103530884,0.0,3.02670907974243,0.16666667163372,67.0,0.0,2.36004233360291,0.0,0.0,1.43473982810974,0.0240562614053488,3.0,42.0,0.0620014108717442,0.759900152683258,2.0,9.35998821258545,0.524786233901978,0.200000002980232,9.16618537902832,0.0,2.44948983192444,1.65096366405487,2.80396580696106,0.148059085011482,12.3323707580566,0.0,10.498556137085,0.0138888889923692,0.0,0.602670907974243,0.0,0.394337564706802,4.33237028121948,0.0171017944812775,6.85337114334106,0.524786233901978,7.11111116409302,-0.00756432581692934,0.0481125228106976,4.19837713241577,0.638621687889099,2.72222232818604,0.000468422949779779,3.87279200553894,0.0,328.010009765625,475.755249023438,0.0,0.00116423820145428,1.70414197444916,0.0,0.0,513.632202148438,2.86036610603333,3.0,-0.0036170668900013,84.0,0.0,4.0,646.986633300781,1.81676292419434,0.0,1.65096366405487,0.0,0.0,496.295166015625,1.33160018920898,1.47827804088593,5.85380077362061,2.0,10.0,175.91911315918,0.0,0.504473328590393,1.55802857875824
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.507341325283051,1.215451836586,128.529998779297,1.00084137916565,0.0,0.0,0.0,11.568244934082,0.176776692271233,7.30654335021973,0.0,260.0,0.0,5.81087112426758,1.0,0.0,4.6453914642334,0.0,0.0,66.0,0.0,3.03185987472534,3.0,37.3637847900391,2.16668128967285,0.382096260786057,34.5287055969238,0.0,2.21705102920532,0.0,0.550321221351624,1.51986491680145,38.7902221679688,0.0,33.8709602355957,0.960879385471344,0.0,1.0506591796875,2.0,0.527374505996704,26.2208728790283,0.619730472564697,12.4413108825684,1.03830122947693,16.0,-0.526826977729797,0.0,7.57582759857178,0.658185184001923,9.0740737915039,0.434124976396561,5.98407554626465,1.0,849.080017089844,846.255432128906,4.0,-0.296094715595245,7.86419773101807,0.0,0.942809045314789,864.719360351562,4.6312837600708,0.0,0.043993778526783,572.0,1.0,0.0,946.649291992188,2.20580697059631,0.0,2.94168281555176,1.0,1.0,897.845947265625,1.25796437263489,2.32490611076355,1.59054148197174,3.0,18.0,728.679748535156,1.0,0.801126778125763,2.19573354721069
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%2C1-4H3,5.29202651977539,3.60888528823853,60.439998626709,26.6654853820801,0.0,0.877354860305786,2.28262734413147,18.3438720703125,0.270455896854401,11.2817268371582,1.89138031005859,583.0,0.131094351410866,10.8755655288696,0.0,6.0,9.59222602844238,0.692025065422058,0.0,178.0,1.61046206951141,8.29401969909668,4.0,39.8106307983398,6.28064918518066,1.01290941238403,36.6121978759766,0.0,5.95322942733765,12.9276208877563,8.54514408111572,4.83944416046143,60.6667709350586,3.73503279685974,77.2826919555664,3.42200231552124,1.0,6.72138071060181,1.0,2.52151727676392,77.7437896728516,0.539937973022461,20.9303569793701,11.7351980209351,20.8778686523438,-0.214192807674408,1.21141815185547,13.5590391159058,16.5510921478271,6.50892877578735,-0.0642691105604172,14.1850090026855,0.0,3032.05004882812,2815.54077148438,5.0,0.102373585104942,2.5592212677002,0.0,0.766309440135956,3640.38134765625,12.4316234588623,0.0,-0.143757075071335,1908.0,1.0,5.0,5842.42822265625,11.31077003479,0.0,5.746901512146,5.0,3.0,6851.65673828125,9.2979154586792,9.49624252319336,21.3274383544922,4.0,67.0,5960.90869140625,5.0,7.01617193222046,17.2373962402344
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,1.96890842914581,29.4599990844727,1.44337570667267,0.0,0.0,0.0,6.6399188041687,0.353553384542465,3.23659682273865,0.0,65.0,0.0,3.27239799499512,1.0,1.0,0.757548272609711,0.0,0.0,38.0,0.0,0.370601147413254,4.0,10.5489377975464,0.361803412437439,1.89736664295197,8.99627590179443,0.0,1.47557592391968,0.0,1.41421353816986,0.0,12.9925518035889,2.82842707633972,7.10656118392944,0.0,0.0,0.507548272609711,1.0,1.29494667053223,5.33209180831909,0.252092689275742,7.49156379699707,0.431605368852615,9.0,-0.0883537828922272,0.0,3.91650223731995,0.556940138339996,3.23966932296753,-0.118175946176052,4.49318218231201,0.0,504.019989013672,354.895294189453,1.0,0.0974648296833038,8.0,0.0,0.333333343267441,354.005828857422,1.47168779373169,0.0,-0.000637492572423071,98.0,0.0,0.0,418.068145751953,0.721687853336334,0.0,0.0,1.0,0.0,240.808975219727,0.866025388240814,1.03867518901825,1.0,5.0,6.0,195.77961730957,0.0,0.0,0.82735025882721
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,2.82659864425659,0.0,1.44573426246643,0.0,14.0,0.0,0.629576742649078,0.0,0.0,0.188982233405113,0.0,0.0,10.0,0.0,0.0,0.0,12.4872226715088,0.0,0.0,5.28382921218872,0.0,0.0,0.0,0.0,0.0,4.28382921218872,0.0,3.93198561668396,0.0,1.0,0.0,0.0,0.0,0.0,0.201686650514603,3.41421365737915,0.0,4.0,-0.0500885471701622,0.0,1.91421353816986,0.0,3.0,-0.0941426753997803,1.0,0.0,24.0200004577637,92.2391052246094,1.0,0.0433878935873508,4.0,0.0,0.0,73.0770034790039,0.5,0.0,0.0,10.0,1.0,0.0,42.6243476867676,0.0,0.0,1.0,0.0,1.0,15.6424789428711,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,1.65470051765442,0.0,0.0,0.0,0.0,0.0,6.74681758880615,0.288675129413605,3.29882264137268,0.866025388240814,29.0,0.0,4.30751323699951,0.0,0.0,2.22692251205444,0.0,0.0,30.0,0.0,0.0,0.0,45.5637664794922,0.0,0.0,15.7586870193481,0.0,0.0,0.0,0.0,0.0,49.6097030639648,0.0,52.2765197753906,0.0,5.0,3.78763914108276,0.0,2.21354651451111,0.0,0.249357908964157,6.07735013961792,0.954395353794098,7.0,-0.0902454033493996,1.43159306049347,2.94337558746338,0.0,1.85185182094574,-0.121731474995613,3.52072596549988,0.0,7.05000019073486,522.301208496094,0.0,0.0872979238629341,2.66666674613953,0.0,0.0,541.497863769531,1.73205077648163,0.0,0.0,42.0,0.0,0.0,628.735656738281,0.0,0.0,0.0,0.0,0.0,319.885223388672,0.0,2.5980761051178,0.0,2.0,6.0,0.0,0.0,0.0,0.577350258827209
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%29,2.03636264801025,1.58041763305664,114.540000915527,5.8220682144165,2.0,0.136082768440247,0.348461717367172,15.3626708984375,0.0,9.23006629943848,0.232307806611061,531.0,0.0,7.09303569793701,2.0,0.0,4.89977693557739,0.0535190440714359,3.0,116.0,0.141539007425308,3.43097805976868,2.0,40.8293952941895,2.27854037284851,0.333333343267441,32.2849731445312,0.0,2.4551637172699,6.06963872909546,3.82938742637634,1.42005097866058,46.3916473388672,0.0,47.460319519043,0.865180850028992,1.0,1.62367284297943,0.0,0.89188665151596,48.7376441955566,0.514551281929016,17.5267333984375,2.15419459342957,20.3136005401611,-0.298069924116135,0.104443646967411,11.4904022216797,2.43075942993164,10.222222328186,0.0763043835759163,10.1321659088135,2.0,1752.07995605469,1750.42810058594,4.0,-0.0740996673703194,6.68244552612305,0.0,0.0,1975.638671875,7.76786422729492,3.0,-0.0252956040203571,1525.0,2.0,4.0,2582.20556640625,5.99651432037354,0.0,4.02204656600952,1.0,0.0,2561.267578125,4.55765247344971,3.09129285812378,11.4985065460205,6.0,33.0,2231.0625,2.0,2.96308016777039,4.48162126541138
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,0.40824830532074,58.6100006103516,0.0,0.0,0.0,0.0,2.97177743911743,0.0,1.20541250705719,0.0,19.0,0.0,0.676313042640686,1.0,0.0,0.186834469437599,0.0,0.0,16.0,0.0,0.0,1.0,6.49444532394409,0.0,0.0,4.85826539993286,0.0,0.0,0.0,1.0,0.0,5.21792840957642,0.0,2.719651222229,0.0,0.0,0.0577350258827209,0.0,0.100000001490116,0.0,0.0986404120922089,4.28445720672607,0.0,5.0,-0.0489691384136677,0.0,2.27005553245544,0.0,2.25,0.00138602964580059,1.80209517478943,1.0,80.0299987792969,117.556098937988,0.0,-0.00173709692899138,4.0,0.0,0.0,102.004386901855,0.81649661064148,0.0,0.0,18.0,1.0,0.0,90.8186492919922,0.0,0.0,0.0,0.0,0.0,38.1896934509277,0.0,0.40824830532074,0.0,1.0,2.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0680413842201233,0.760079681873322,26.0200004577637,2.07593297958374,0.0,0.0680413842201233,0.20412415266037,5.80940103530884,0.0,3.02670907974243,0.16666667163372,67.0,0.0,2.36004233360291,0.0,0.0,1.42530250549316,0.0240562614053488,3.0,42.0,0.0620014108717442,0.825623095035553,2.0,9.35998821258545,0.459063321352005,0.25,9.16618537902832,0.0,2.33481526374817,1.65096366405487,2.94168281555176,0.165669485926628,12.3323707580566,0.0,10.498556137085,0.0138888889923692,0.0,0.59795218706131,0.0,0.394337564706802,4.16618537902832,0.0173182040452957,6.85337114334106,0.590509176254272,7.11111116409302,-0.00708272028714418,0.0481125228106976,4.19837713241577,0.621011316776276,2.72222232818604,0.000214335726923309,3.87279200553894,0.0,328.010009765625,476.004455566406,0.0,-0.00383385550230742,1.70414197444916,0.0,0.0,513.930419921875,2.86036610603333,3.0,0.00516740651801229,84.0,0.0,4.0,647.2998046875,1.81676292419434,0.0,1.65096366405487,0.0,0.0,496.706481933594,1.33160018920898,1.47827804088593,5.85380077362061,2.0,10.0,177.267486572266,0.0,0.504473328590393,1.55802857875824
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,6.51268815994263,3.69371318817139,29.5400009155273,20.7547798156738,0.0,0.47696790099144,1.06582605838776,29.7734088897705,0.235702261328697,19.0037002563477,1.10567438602448,1761.0,0.0833333358168602,16.6085777282715,0.0,4.0,13.2548694610596,0.399425983428955,2.0,236.0,0.893241763114929,10.9536046981812,5.0,61.3344345092773,8.23471736907959,1.54697179794312,53.398307800293,0.0,12.0341920852661,9.73582553863525,8.45406913757324,6.18428897857666,76.6710510253906,2.24225974082947,85.8773727416992,4.45480728149414,2.0,7.09309577941895,1.0,3.03668212890625,87.629867553711,0.461381554603577,31.4845523834229,12.0242528915405,35.3107643127441,-0.227630451321602,0.972487211227417,21.0837211608887,16.3666038513184,15.4799995422363,-0.0861458033323288,19.522518157959,0.0,8924.0498046875,3793.55859375,15.0,0.133353546261787,7.84765625,1.0,0.5,4542.79345703125,16.3239517211914,4.0,-0.0011835447512567,8379.0,1.0,7.0,6729.41943359375,14.0724639892578,0.0,0.0,12.0,1.0,7348.12646484375,11.1420593261719,8.62204551696777,38.9654388427734,9.0,79.0,6702.08447265625,4.0,8.44656085968018,14.8657922744751
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,1.09054040908813,0.537457466125488,18.4599990844727,2.34669089317322,0.0,0.234708055853844,0.310301214456558,7.16986751556396,0.0,4.28429269790649,0.0833333358168602,140.0,0.0294627826660872,2.93761372566223,0.0,0.0,1.9756555557251,0.0580769516527653,3.0,60.0,0.0647992268204689,1.38513076305389,1.0,13.5489377975464,0.811331570148468,0.0,14.3283681869507,0.0,1.86186528205872,1.65096366405487,0.669432938098907,0.448507010936737,19.1028366088867,0.0,15.3283681869507,0.258580714464188,0.0,0.473270982503891,2.0,0.235702261328697,10.9962759017944,0.301699161529541,8.38890552520752,0.643812596797943,8.59171581268311,-0.233780384063721,0.0138888889923692,5.89817810058594,0.595945954322815,3.80622839927673,0.0791313424706459,4.91881608963013,0.0,493.019989013672,613.731811523438,3.0,0.00869257375597954,1.85950410366058,0.0,0.0,692.272216796875,4.09520864486694,3.0,-0.00417374027892947,197.0,0.0,5.0,906.129028320312,3.47019290924072,0.0,5.57554531097412,2.0,0.0,735.337097167969,2.41545534133911,1.32770919799805,8.83114051818848,1.0,14.0,485.552154541016,0.0,1.60457706451416,2.12406396865845
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,2.53844237327576,1.54314255714417,60.1599998474121,12.7544097900391,0.0,0.16573129594326,0.453905135393143,12.7085199356079,0.0,7.06558513641357,0.656827688217163,250.0,0.0,5.91639375686646,0.0,0.0,4.4208607673645,0.0614449754357338,7.0,106.0,0.17352993786335,3.58255457878113,0.0,107.425109863281,2.28682661056519,0.0,33.1357192993164,0.0,0.0,17.2629127502441,0.0,1.42971575260162,56.2714385986328,0.0,76.1769180297852,0.776680588722229,0.0,2.17456483840942,0.0,1.01051509380341,118.756385803223,0.302769124507904,13.7316865921021,3.44091868400574,13.9591836929321,-0.0717527121305466,0.262178868055344,9.01974487304688,4.74156284332275,5.080078125,0.0102145653218031,8.53448677062988,0.0,442.049987792969,1727.15197753906,0.0,-0.0514332093298435,2.08601188659668,0.0,0.0,2103.46752929688,7.78956651687622,5.0,-0.180026113986969,592.0,0.0,10.0,3153.36572265625,6.83024263381958,0.0,3.81983685493469,0.0,2.0,3470.5986328125,5.66599321365356,4.3491005897522,14.0497217178345,0.0,38.0,2836.1240234375,2.0,3.65047097206116,7.69994640350342
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.663434386253357,0.964203774929047,32.5900001525879,2.76955556869507,0.0,0.0680413842201233,0.184195280075073,8.60137176513672,0.0,4.60340785980225,0.16666667163372,155.0,0.0,3.29439663887024,1.0,0.0,2.21659779548645,0.0240562614053488,3.0,60.0,0.0653127580881119,1.07499957084656,1.0,29.559965133667,0.706988573074341,0.0,17.5679378509521,0.0,1.14297616481781,2.40685200691223,0.934275984764099,0.341370403766632,26.1910629272461,0.0,32.6824417114258,0.169737562537193,2.0,0.960093557834625,0.0,0.472573101520538,18.1761169433594,0.186987280845642,9.8449354171753,0.797893106937408,11.0769233703613,-0.0831747055053711,0.107142858207226,6.13022899627686,0.88656210899353,5.02422142028809,-0.00109663745388389,5.38276815414429,1.0,328.040008544922,780.319885253906,1.0,-0.022501839324832,3.32409977912903,0.0,0.0,855.311401367188,4.13940525054932,3.0,0.0105084888637066,262.0,1.0,6.0,1078.45239257812,2.60883259773254,0.0,2.14426136016846,1.0,0.0,948.019287109375,2.00753474235535,1.94286894798279,7.57937431335449,1.0,16.0,621.462097167969,1.0,1.16523063182831,2.12706422805786
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.240562617778778,0.705118358135223,34.1399993896484,2.13370633125305,0.0,0.0833333358168602,0.131445854902267,5.57311105728149,0.0,2.91610550880432,0.232307806611061,76.0,0.0,2.04359650611877,0.0,0.0,1.31215047836304,0.0277777779847383,2.0,46.0,0.0402003787457943,0.768270313739777,1.0,11.9089260101318,0.382261961698532,0.0,11.2731170654297,0.0,1.3731781244278,1.0,1.41421353816986,0.118254981935024,14.7710237503052,0.0,13.8269233703613,0.0327086187899113,0.0,0.463156819343567,0.0,0.246155083179474,10.1587371826172,0.0564448907971382,7.56047773361206,0.491504997014999,8.10000038146973,-0.00296586193144321,0.0480260848999023,4.71521425247192,0.390184938907623,3.40828394889832,-0.0134109333157539,4.16961240768433,0.0,199.029998779297,416.365631103516,0.0,-0.00380472932010889,1.99111115932465,0.0,0.0,455.863525390625,3.03412985801697,4.0,-0.00809740088880062,114.0,0.0,5.0,567.701110839844,2.33534574508667,0.0,3.96540641784668,0.0,2.0,467.438720703125,1.34171581268311,1.49826681613922,4.29827976226807,1.0,12.0,224.225357055664,0.0,0.565641164779663,2.17455840110779
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,0.926776707172394,54.5699996948242,0.0,0.0,0.0,0.0,5.30414915084839,0.176776692271233,2.3207380771637,0.0,41.0,0.0,1.49315094947815,0.0,0.0,1.00673413276672,0.0,0.0,32.0,0.0,0.33557802438736,3.0,16.7482891082764,0.0,0.75,17.7372817993164,0.0,0.0,0.0,0.0,0.0,18.3833332061768,0.0,11.9888277053833,0.0,0.0,0.410997480154037,3.0,0.182665541768074,3.0,0.57679146528244,6.62132024765015,0.329927980899811,8.0,-0.616615951061249,0.0,3.6819806098938,0.0,3.11111116409302,0.647864699363708,2.87132024765015,0.0,200.050003051758,122.145515441895,0.0,-0.425905048847198,2.22222232818604,0.0,1.5,117.8623046875,2.56066012382507,0.0,0.106260575354099,64.0,0.0,0.0,136.361541748047,0.75,0.0,0.0,0.0,1.0,120.719718933105,0.0,2.03033018112183,0.0,0.0,9.0,42.1228370666504,0.0,0.0,1.81066012382507
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.378354996442795,1.76478433609009,74.7799987792969,2.03098368644714,1.0,0.102062076330185,0.0721687823534012,6.74370431900024,0.353553384542465,4.63450241088867,0.0,103.0,0.0,3.59427690505981,1.0,0.0,2.2754909992218,0.102062076330185,0.0,52.0,0.0510310381650925,1.80025029182434,0.0,19.8111476898193,1.25003123283386,0.0,20.9488468170166,0.0,0.0,0.0,0.0,0.450892895460129,20.9859600067139,0.0,14.6682167053223,0.246660634875298,0.0,0.462400943040848,0.0,0.439539194107056,14.4983072280884,0.22983606159687,8.31999111175537,0.758583724498749,9.09090900421143,-0.199945762753487,0.0,5.07829809188843,0.779020667076111,3.59999990463257,0.126803621649742,5.26882028579712,0.0,466.049987792969,660.000671386719,5.0,-0.0253921505063772,3.78698229789734,0.0,0.0,706.84814453125,2.62579250335693,0.0,-0.0150663023814559,160.0,0.0,0.0,907.137756347656,2.25728917121887,0.0,6.08364343643188,6.0,2.0,643.481872558594,1.57320654392242,1.00310969352722,3.04182171821594,0.0,10.0,495.44091796875,0.0,0.679412364959717,1.82685959339142
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.144337564706802,0.20412415266037,0.0,0.492799282073975,0.0,0.102062076330185,0.0721687823534012,5.13782835006714,0.0,3.20790815353394,0.0,60.0,0.0,2.28023886680603,0.0,1.0,1.64295637607574,0.0680413842201233,0.0,34.0,0.039283711463213,1.0310971736908,0.0,8.0,0.6429563164711,0.0,8.0,0.0,2.00414514541626,0.0,0.5,0.157134845852852,9.0,0.0,7.0,0.0555555559694767,0.0,0.331927299499512,0.0,0.16666667163372,3.0,0.00488553149625659,5.81999111175537,0.343013048171997,6.125,-7.03271653037518e-05,0.0,3.9318516254425,0.244531080126762,3.11111116409302,-0.00294717820361257,2.91228413581848,0.0,344.0,426.050231933594,3.0,-0.000382288068067282,1.79999995231628,0.0,0.0,444.628234863281,2.30209517478943,0.0,0.00081233453238383,64.0,1.0,3.0,499.55419921875,1.59538793563843,0.0,7.73231601715088,3.0,0.0,358.130035400391,1.10517168045044,0.492799282073975,3.96540641784668,0.0,7.0,128.432708740234,0.0,0.348461717367172,0.594861328601837
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,6.140625,5.0,0.0,86.328125,0.0,3.5625,11.3125,18.6067218780518,0.75,10.3033609390259,6.40625,232.0,0.941946685314178,13.6068620681763,0.0,8.0,17.2899150848389,4.06130933761597,0.0,172.0,13.5892601013184,15.9015398025513,0.0,114.553039550781,13.7587175369263,0.0,49.4208488464355,0.0,0.0,0.0,0.0,10.7297611236572,133.881103515625,0.0,318.319915771484,7.26495933532715,12.0,23.7589130401611,0.0,5.75434112548828,321.417358398438,0.602841317653656,17.0,53.3493461608887,14.3520708084106,0.102716021239758,8.13638210296631,9.5,110.983833312988,2.33333325386047,-0.126361042261124,12.25,0.0,214.119995117188,4164.9453125,0.0,-0.694082379341125,0.478709995746613,0.0,0.0,6187.4697265625,15.0,0.0,0.196705862879753,680.0,0.0,0.0,12246.8056640625,13.75,0.0,0.0,2.0,0.0,13292.548828125,11.8125,19.625,0.0,0.0,78.0,6848.66748046875,0.0,9.125,42.875
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,2.48789691925049,1.59929239749908,75.5999984741211,8.2508716583252,1.0,0.206930264830589,0.435882389545441,12.3153247833252,0.0,6.96616077423096,0.423946142196655,432.0,0.0,5.13476133346558,0.0,0.0,3.50165772438049,0.0726673752069473,5.0,120.0,0.118647456169128,2.35384774208069,1.0,26.4033718109131,1.60738503932953,0.0,27.2975673675537,0.0,1.4901704788208,6.72347736358643,1.49918401241302,0.771543741226196,38.4323196411133,0.0,41.7340431213379,0.409838229417801,0.0,1.13458657264709,0.0,0.610982358455658,37.8409767150879,0.255127787590027,16.3969764709473,1.42490601539612,17.8111991882324,-0.0238393116742373,0.0827620327472687,11.0585508346558,1.6287670135498,7.92000007629395,-0.134345144033432,10.0904054641724,1.0,938.059997558594,1460.64099121094,0.0,-0.0303812120109797,4.15879011154175,0.0,0.0,1714.18090820312,8.27890110015869,7.0,0.0746041536331177,1204.0,0.0,13.0,2375.431640625,6.83906745910645,0.577350258827209,8.92957592010498,0.0,3.0,2406.98168945312,5.78041744232178,3.67789196968079,17.8824920654297,1.0,37.0,1914.26245117188,2.0,3.55745267868042,5.69190645217896
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.532657027244568,0.901047587394714,52.8199996948242,1.6854807138443,,0.0833333358168602,0.142258897423744,6.15104198455811,0.0,3.21579432487488,0.0,115.0,0.0,2.17541480064392,,0.0,1.14061212539673,0.0277777779847383,2.0,50.0,0.0248451996594667,0.71400249004364,1.0,12.9089260101318,0.431203037500381,0.0,11.9965543746948,0.0,0.894427180290222,0.965489387512207,1.14471423625946,0.141808107495308,16.0482978820801,0.0,12.3286466598511,0.0676819086074829,,0.259400397539139,,0.249071195721626,9.16246128082275,0.186470657587051,8.26758480072021,0.290459334850311,9.09090900421143,-0.090660572052002,0.0,5.18154048919678,0.271665543317795,4.13265323638916,0.0124858040362597,4.75544691085815,,290.029998779297,492.451721191406,0.0,-0.00854060240089893,3.26530623435974,,0.0,529.390014648438,2.94016623497009,4.0,-0.0379810817539692,166.0,1.0,6.0,645.596069335938,2.23148417472839,,3.30192732810974,0.0,,511.763366699219,1.74555850028992,1.05047678947449,6.29469060897827,1.0,11.0,331.091003417969,1.0,0.788991153240204,1.38447082042694
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,1.97235119342804,1.10549890995026,76.2600021362305,5.29344415664673,0.0,0.411054402589798,0.671273171901703,8.60783767700195,0.0,4.92225551605225,0.358304977416992,260.0,0.0628882050514221,3.46727204322815,0.0,0.0,2.44121479988098,0.104837149381638,2.0,92.0,0.120751820504665,1.67827200889587,0.0,20.4033718109131,0.99939888715744,0.0,21.7682266235352,0.0,0.0,2.52506470680237,0.0,0.550380885601044,31.5116806030273,0.0,28.2619762420654,0.30786919593811,0.0,0.724245607852936,0.0,0.335732460021973,24.3769435882568,0.384926021099091,11.8280630111694,0.964957296848297,12.055401802063,-0.209177553653717,0.0592991858720779,8.25401973724365,0.964431703090668,4.93827152252197,-0.0547844134271145,7.52682495117188,1.0,404.059997558594,926.654541015625,0.0,0.150061786174774,2.29072308540344,0.0,0.666666686534882,1110.23303222656,6.45066022872925,2.0,-0.0731065422296524,510.0,4.0,7.0,1585.07202148438,5.41139984130859,0.577350258827209,6.86643552780151,0.0,2.0,1339.57861328125,4.00326442718506,2.82367992401123,10.1808624267578,0.0,24.0,1113.43127441406,1.0,2.89882826805115,4.23187971115112
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.402368932962418,0.40824830532074,65.3399963378906,1.04044008255005,0.0,0.0833333358168602,0.117851130664349,5.43377828598022,0.0,3.03005933761597,0.0,100.0,0.0,2.07062554359436,0.0,0.0,1.46339559555054,0.0500000007450581,0.0,44.0,0.0447213612496853,0.848634243011475,0.0,12.9888906478882,0.539520800113678,0.0,12.4916486740112,0.0,0.0,0.0,0.0,0.173742353916168,14.4364137649536,0.0,13.3530969619751,0.0431815050542355,0.0,0.364492356777191,0.0,0.200000002980232,8.04834365844727,0.130721837282181,7.39734125137329,0.341961145401001,8.10000038146973,-0.0536257512867451,0.0,4.86370325088501,0.287093758583069,4.0,0.0126407528296113,3.70324802398682,2.0,234.059997558594,366.275207519531,4.0,-0.000114329952339176,2.28571438789368,2.0,0.0,399.000610351562,3.12102699279785,0.0,-0.0702339708805084,125.0,0.0,0.0,480.539245605469,2.04798078536987,2.0,3.30192732810974,0.0,2.0,376.570007324219,1.47140455245972,0.98559856414795,0.0,4.0,11.0,161.086120605469,0.0,0.902368903160095,1.1148077249527
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,1.55934536457062,2.13230037689209,385.959991455078,8.53145694732666,0.0,0.347716152667999,0.615596115589142,12.8249940872192,0.20412415266037,7.62444305419922,1.06674861907959,235.0,0.0372678004205227,8.20241355895996,0.0,2.0,6.16645097732544,0.184332758188248,0.0,96.0,0.278502225875854,3.44831490516663,0.0,56.8876953125,2.69017839431763,0.0,31.5867538452148,0.0,0.0,4.4615421295166,0.0,1.70590054988861,73.2724914550781,0.0,90.4400482177734,1.16393792629242,4.0,5.94472932815552,0.0,2.80946946144104,42.1304550170898,0.508817732334137,13.4996356964111,5.07513189315796,14.4099721908569,-0.194331899285316,1.65731203556061,8.34304141998291,5.51774215698242,5.17479181289673,-0.0395347066223621,8.34166049957275,0.0,478.079986572266,1708.55078125,2.0,-0.0138863427564502,2.65927982330322,1.0,0.0,2025.01196289062,6.90099382400513,0.0,0.00565024605020881,567.0,2.0,2.0,2885.89379882812,4.82265472412109,0.0,3.96540641784668,2.0,2.0,2677.8310546875,4.03859043121338,5.07260036468506,6.99928522109985,2.0,30.0,2071.3046875,2.0,2.42504143714905,5.97718906402588
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,5.39324426651001,0.0,3.07471776008606,0.0,29.0,0.0,2.14031529426575,0.0,0.0,1.70443499088287,0.0,0.0,20.0,0.0,0.371153742074966,0.0,29.1382598876953,0.0,0.0,10.8552122116089,0.0,0.0,0.0,0.0,0.0,12.8069496154785,0.0,23.3289813995361,0.0,3.0,0.742307484149933,0.0,0.327326834201813,8.71275329589844,0.149364098906517,4.99156379699707,0.420848786830902,6.0,-0.0248940158635378,0.0,2.80806040763855,0.0,3.20000004768372,-0.0746820494532585,1.92166829109192,0.0,70.0299987792969,310.086273193359,2.0,-3.46944695195361e-18,3.0,0.0,0.0,289.183959960938,1.39384686946869,0.0,0.0248940158635378,31.0,0.0,0.0,263.730133056641,0.288675129413605,0.0,0.5,1.0,0.0,160.229598999023,0.0,0.577350258827209,2.0,2.0,4.0,32.0823135375977,0.0,0.0,0.288675129413605
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,38.0499992370605,0.0,1.0,0.0,0.0,2.0773503780365,0.0,0.788675129413605,0.0,6.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,1.0,3.71997618675232,0.0,0.0,2.52617335319519,0.0,0.0,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0300061777234077,2.70710682868958,0.0,3.0,-0.0123257851228118,0.0,1.41421353816986,0.0,2.0,-0.00267730373889208,0.70710676908493,0.0,58.0200004577637,55.1303482055664,0.0,0.0,0.0,0.0,0.0,37.9149513244629,0.0,0.0,0.0,4.0,0.0,0.0,16.9173698425293,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.222222223877907,1.15470051765442,20.2299995422363,7.01965713500977,,0.0370370373129845,0.222222223877907,9.11668109893799,0.0,4.55834054946899,0.666666686534882,102.0,0.0,3.80834031105042,,0.0,3.44343066215515,0.015625,6.0,60.0,0.0955731347203255,1.72171533107758,0.0,51.3382377624512,0.860857665538788,0.0,22.0907783508301,0.0,0.0,9.1254653930664,0.0,0.383553832769394,38.1815567016602,0.0,77.8965454101562,0.0962037816643715,,2.30384564399719,,0.764585077762604,58.8057632446289,0.226349651813507,9.46410179138184,2.87501883506775,10.0833330154419,-0.00179769203532487,0.384815126657486,5.46410179138184,3.63859963417053,3.3950617313385,-0.111216224730015,5.154700756073,,37.060001373291,991.575927734375,0.0,-0.0553342513740063,1.5625,,0.0,1146.26867675781,4.97606754302979,0.0,-4.31625630881172e-06,174.0,0.0,6.0,1599.27185058594,2.87293410301208,0.0,0.0,0.0,,1551.85754394531,1.65868926048279,3.64273452758789,0.0,0.0,21.0,752.326538085938,0.0,0.829344630241394,4.97606754302979
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.16666667163372,0.696923434734344,32.6699981689453,0.34552201628685,0.0,0.0,0.0,6.74183320999146,0.0,3.3705108165741,0.0,98.0,0.0,2.60667157173157,0.0,1.0,0.993149876594543,0.0,0.0,38.0,0.0,0.413965612649918,3.0,11.4944448471069,0.187882915139198,0.721124768257141,10.1906356811523,0.0,2.85128545761108,0.0,1.75441062450409,0.15982511639595,11.218207359314,0.0,9.21792888641357,0.0222222227603197,0.0,0.349509388208389,0.0,0.523718357086182,6.83064794540405,0.242552220821381,7.98312759399414,0.179766267538071,10.0,-0.122617870569229,0.0,4.66390228271484,0.0936020165681839,5.76000022888184,-0.03256731107831,3.83817052841187,1.0,439.029998779297,399.307891845703,1.0,0.0492390729486942,7.0,1.0,0.0,390.847686767578,2.17532134056091,0.0,-0.00333867105655372,146.0,1.0,0.0,404.295654296875,1.07868528366089,1.0,1.31037068367004,1.0,1.0,308.289916992188,0.581224262714386,0.78147441148758,1.39247667789459,2.0,8.0,239.66650390625,0.0,0.485702246427536,0.55258584022522
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%2C1-2H3,2.03072142601013,2.72697305679321,71.5199966430664,9.86476612091064,0.0,0.0555555559694767,0.124002821743488,12.5916547775269,0.288675129413605,6.91943359375,0.851455628871918,309.0,0.0,4.86213111877441,0.0,0.0,3.09367704391479,0.020833333954215,4.0,112.0,0.0383675172924995,2.24543881416321,2.0,31.6839733123779,1.54535627365112,0.16666667163372,27.7901458740234,0.0,3.57098054885864,3.53277564048767,1.555304646492,0.897377729415894,43.4582748413086,0.25,45.1969032287598,0.401316970586777,0.0,1.13761103153229,0.0,0.588813781738281,52.2169647216797,0.465274930000305,17.7840919494629,1.59590184688568,21.043478012085,-0.204728439450264,0.114049226045609,10.6284465789795,2.02821898460388,8.90909099578857,0.0219641383737326,10.2648763656616,0.0,1015.09997558594,1154.609375,4.0,0.0942933037877083,5.5,1.0,0.0,1345.15515136719,6.90275955200195,2.0,-0.0348346643149853,1082.0,0.0,5.0,1871.46203613281,5.49538612365723,0.0,4.84461307525635,2.0,4.0,2122.20458984375,4.86656904220581,4.56718683242798,8.86262512207031,5.0,37.0,2102.1337890625,0.0,3.78215932846069,6.19432258605957
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,1.96396100521088,0.0,9.0,0.0,2.22692251205444,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,27.1382598876953,0.0,0.0,8.85521221160889,0.0,0.0,0.0,0.0,0.0,26.1382598876953,0.0,0.0,0.0,3.0,0.0,0.0,0.841697573661804,0.0,0.146240457892418,3.5773503780365,0.0,4.0,-0.109680347144604,0.0,1.73205077648163,0.0,1.33333337306976,0.0365601144731045,1.73205077648163,0.0,4.03000020980835,177.885971069336,0.0,0.0,,0.0,0.0,151.20263671875,0.0,0.0,0.0,9.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.272165536880493,0.810617208480835,60.6300010681152,1.36094164848328,0.0,0.0,0.0,9.85902404785156,0.0,5.6350998878479,0.117851130664349,120.0,0.0,4.38782167434692,0.0,0.0,3.27570009231567,0.0,0.0,48.0,0.0,2.03264260292053,2.0,32.3282470703125,1.07721483707428,0.516459047794342,18.4596481323242,0.0,3.06562209129333,0.333333343267441,1.81712055206299,0.389019966125488,29.260311126709,0.0,30.0654010772705,0.252089321613312,1.0,1.55616307258606,0.0,0.730686962604523,21.4668483734131,0.125866040587425,9.56047821044922,1.85827910900116,12.0,-0.0807284787297249,0.167705103754997,5.61259078979492,1.70772552490234,6.50887584686279,0.0329166315495968,4.52505731582642,0.0,493.040008544922,1025.51806640625,3.0,-0.0232883598655462,5.32544374465942,1.0,0.0,1062.30139160156,3.05285143852234,0.0,-0.0205881763249636,224.0,1.0,1.0,1200.66345214844,1.92534029483795,0.0,0.94494080543518,0.0,0.0,1105.21606445312,0.897568464279175,1.40652620792389,2.48111128807068,5.0,13.0,844.357788085938,2.0,0.40824830532074,1.65096294879913
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,0.0,58.6100006103516,0.0,0.0,0.0,0.0,2.04912781715393,0.0,0.774596691131592,0.0,14.0,0.0,0.264541238546371,1.0,0.0,0.0666666701436043,0.0,0.0,10.0,0.0,0.0,0.0,5.49444532394409,0.0,0.0,3.85826516151428,0.0,0.0,0.0,0.0,0.0,2.719651222229,0.0,1.55346596240997,0.0,0.0,0.0,0.0,0.0,0.0,0.117822125554085,3.41421365737915,0.0,4.0,-0.082187831401825,0.0,1.91421353816986,0.0,3.0,0.0266071762889624,1.0,1.0,37.0299987792969,66.9199447631836,0.0,-0.00333040975965559,4.0,0.0,0.0,52.6293716430664,0.5,0.0,0.0,10.0,0.0,0.0,32.8359870910645,0.0,0.0,0.0,0.0,0.0,13.6284637451172,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.421097666025162,0.61237245798111,26.2999992370605,0.953232765197754,0.0,0.102062076330185,0.0721687823534012,6.41035461425781,0.0,3.46116042137146,0.0,120.0,0.0,2.26585531234741,0.0,0.0,1.28492319583893,0.0320750139653683,1.0,48.0,0.0226804614067078,0.759200513362885,1.0,12.5489377975464,0.492039620876312,0.0,11.9962759017944,0.0,1.16253924369812,0.333333343267441,1.0,0.172968089580536,14.7707452774048,0.0,10.9962759017944,0.0736740306019783,0.0,0.243120849132538,1.0,0.201184466481209,7.99627590179443,0.275741517543793,8.10444831848145,0.226925730705261,9.09090900421143,-0.174935668706894,0.0,5.2876935005188,0.218472510576248,4.79289960861206,0.0635732114315033,4.47523307800293,0.0,331.019989013672,471.269958496094,1.0,-0.0248928684741259,3.78698229789734,0.0,0.5,497.648498535156,2.87701010704041,5.0,-0.00212037307210267,174.0,1.0,5.0,576.957153320312,2.04485034942627,0.0,7.73231601715088,0.0,1.0,452.118377685547,1.65869188308716,0.721687853336334,4.81370401382446,2.0,10.0,288.307525634766,1.0,0.739859580993652,0.760310351848602
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.47297692298889,2.51230525970459,51.3800010681152,8.36542320251465,2.0,0.253436774015427,0.32819864153862,14.6925964355469,0.20412415266037,8.73405265808105,0.580769538879395,742.0,0.0,6.49956655502319,1.0,0.0,4.34638118743896,0.0766792371869087,3.0,144.0,0.0830052196979523,2.77875185012817,0.0,39.4400520324707,1.82762670516968,0.0,41.0832366943359,0.0,0.0,4.64250040054321,0.0,0.970848202705383,53.6796188354492,0.0,55.6004219055176,0.53082811832428,0.0,1.46677803993225,0.0,0.865191280841827,50.1462745666504,0.638088941574097,20.1480541229248,1.64263105392456,22.6800003051758,-0.274603754281998,0.113272249698639,13.3481740951538,1.66931140422821,10.3469390869141,0.112113937735558,12.5559740066528,1.0,1180.09997558594,1955.6884765625,0.0,-0.258172333240509,6.49750089645386,0.0,0.0,2250.42944335938,9.69756984710693,8.0,0.0262050144374371,2428.0,3.0,14.0,3080.43408203125,7.64509916305542,0.0,10.931378364563,0.0,4.0,2992.37060546875,5.90492820739746,4.73117160797119,16.0254917144775,0.0,42.0,2529.98168945312,4.0,3.71394181251526,6.77989387512207
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.272165536880493,1.10517168045044,73.129997253418,1.10848152637482,0.0,0.0,0.0,6.61131620407104,0.0,3.17647862434387,0.0,109.0,0.0,2.25717997550964,2.0,0.0,0.877904295921326,0.0,0.0,44.0,0.0,0.499600201845169,2.0,14.0433835983276,0.220643550157547,0.5,11.8548192977905,0.0,0.894427180290222,0.333333343267441,0.942809045314789,0.0713865458965302,14.9889516830444,0.0,10.8821125030518,0.0427730940282345,0.0,0.227266326546669,0.0,0.335260391235352,10.9928302764893,0.359595775604248,8.85337162017822,0.248860046267509,11.0,-0.144698187708855,0.0,5.01974439620972,0.179323434829712,5.625,-0.0191472489386797,4.7059178352356,1.0,374.049987792969,397.461730957031,2.0,0.0491924658417702,7.90123462677002,1.0,0.0,398.048126220703,2.11058974266052,0.0,-0.226598292589188,184.0,2.0,0.0,438.204193115234,1.54044008255005,1.0,1.0,2.0,1.0,345.830230712891,0.872779250144958,0.89516818523407,2.82842707633972,0.0,9.0,306.242279052734,2.0,0.272165536880493,1.13807117938995
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,1.65764534473419,2.04077744483948,0.0,14.4307022094727,0.0,0.0823979601264,0.414201349020004,23.7530002593994,0.0,12.1651744842529,0.999692857265472,297.0,0.0,11.0477504730225,0.0,2.0,12.5988855361938,0.0336671955883503,11.0,112.0,0.312004715204239,7.89288759231567,0.0,410.322814941406,5.20942163467407,0.0,72.8740768432617,0.0,0.0,21.7772998809814,0.0,3.16333961486816,135.748153686523,0.0,425.907409667969,1.61117732524872,0.0,9.42050743103027,0.0,2.41041254997253,452.860137939453,0.281848609447479,16.0579605102539,15.6546773910522,17.3553714752197,-0.0202642679214478,1.75433719158173,9.6793155670166,24.5328044891357,6.24567461013794,-0.0915381088852882,9.3587875366211,0.0,109.089996337891,3490.31176757812,0.0,-0.0316697806119919,2.8125,0.0,0.0,4189.7197265625,8.71073913574219,1.0,-0.0164246745407581,810.0,0.0,0.0,6209.20849609375,6.39242315292358,0.0,0.0,10.0,0.0,6969.6337890625,4.7121639251709,5.91898965835571,3.91398096084595,0.0,42.0,5796.02587890625,0.0,3.05596089363098,9.18735599517822
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.125,0.0,18.4599990844727,0.0,0.0,0.0,0.0,5.91271066665649,0.0,3.25826787948608,0.0,74.0,0.0,1.4711502790451,0.0,0.0,0.83491849899292,0.0,0.0,26.0,0.0,0.445177972316742,0.0,24.9744453430176,0.175297290086746,0.0,12.2318429946899,0.0,0.0,0.0,0.0,0.0944911167025566,12.5281553268433,0.0,9.6779441833496,0.0535714291036129,2.0,0.0,2.0,0.0,8.56765842437744,0.463006407022476,6.24264049530029,0.0,8.0,-0.335939317941666,0.0,3.91421365737915,0.0,7.0,0.0628999620676041,2.41421365737915,0.0,169.039993286133,271.484558105469,4.0,0.162590682506561,7.19999980926514,0.0,0.0,246.446624755859,1.45710682868958,0.0,-0.225994199514389,84.0,0.0,0.0,208.866516113281,0.853553414344788,0.0,2.52506470680237,0.0,0.0,172.696441650391,0.478553384542465,0.0,0.0,2.0,5.0,133.565765380859,0.0,0.25,0.0
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,1.32175493240356,0.969416081905365,89.870002746582,4.87816905975342,1.0,0.0680413842201233,0.126679942011833,10.165828704834,0.0,5.56530714035034,0.287457466125488,244.0,0.0,3.6428234577179,2.0,0.0,2.55233263969421,0.0240562614053488,3.0,82.0,0.0335447043180466,1.69061100482941,1.0,22.1778411865234,1.00296807289124,0.0,20.7682266235352,0.0,1.27478933334351,1.65096366405487,0.965489387512207,0.506050169467926,26.4323196411133,0.0,29.7924003601074,0.284815698862076,0.0,0.85537314414978,0.0,0.360325306653976,30.7883968353271,0.379887402057648,13.5436058044434,1.1070761680603,16.0555553436279,-0.128604546189308,0.0666599869728088,8.63375854492188,1.09820675849915,8.22684288024902,-0.167151227593422,6.98676156997681,0.0,919.070007324219,954.350341796875,4.0,0.116942562162876,4.56599283218384,1.0,0.0,1076.61901855469,5.45494270324707,3.0,0.0397315360605717,618.0,0.0,6.0,1407.56750488281,4.41096067428589,0.516397774219513,7.36638021469116,0.0,2.0,1487.86584472656,3.36733889579773,2.39111232757568,8.0069055557251,4.0,26.0,1270.50952148438,0.0,2.06219673156738,3.65876579284668
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.240562617778778,0.705118358135223,34.1399993896484,2.13370633125305,0.0,0.0833333358168602,0.131445854902267,5.70700454711914,0.0,2.98305225372314,0.232307806611061,76.0,0.0,2.1157214641571,0.0,0.0,1.36876165866852,0.0277777779847383,2.0,46.0,0.043919637799263,0.80453473329544,0.0,19.6216793060303,0.396142452955246,0.0,13.2248544692993,0.0,0.0,1.0,0.0,0.125693514943123,18.6744976043701,0.0,20.0064849853516,0.0343719236552715,1.0,0.502757966518402,0.0,0.265480935573578,17.3102626800537,0.0910036116838455,7.56047773361206,0.537419259548187,8.10000038146973,0.00467242067679763,0.0530159994959831,4.71521425247192,0.427615135908127,3.40828394889832,-0.0326237194240093,4.16961240768433,0.0,106.040000915527,449.754547119141,0.0,-0.0436793453991413,1.99111115932465,0.0,0.0,494.746337890625,3.03412985801697,4.0,0.0265223737806082,114.0,0.0,6.0,612.896240234375,2.33534574508667,0.0,3.96540641784668,0.0,2.0,500.190124511719,1.34171581268311,1.49826681613922,4.29827976226807,0.0,12.0,235.378311157227,0.0,0.565641164779663,2.17455840110779
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.144337564706802,0.20412415266037,38.0499992370605,0.492799282073975,1.0,0.102062076330185,0.0721687823534012,4.46410179138184,0.0,2.44935870170593,0.0,60.0,0.0,1.51036298274994,0.0,0.0,0.940455734729767,0.0320750139653683,1.0,34.0,0.0160375069826841,0.534377872943878,0.0,8.7199764251709,0.303561210632324,0.0,8.52617359161377,0.0,0.0,0.0,0.0,0.0641500279307365,9.49855613708496,0.0,7.66474103927612,0.0185185186564922,0.0,0.144337564706802,0.0,0.0833333358168602,3.4985556602478,0.0130144907161593,5.81999111175537,0.138888895511627,6.125,-0.00283014448359609,0.0,3.9318516254425,0.096225045621395,3.11111116409302,-0.0030921611469239,2.91228413581848,0.0,200.020004272461,358.678344726562,0.0,-0.000550071068573743,1.79999995231628,0.0,0.0,374.542022705078,2.30209517478943,5.0,-3.40748665621504e-05,64.0,0.0,6.0,420.941925048828,1.59538793563843,0.0,6.08364343643188,0.0,0.0,301.018035888672,1.10517168045044,0.492799282073975,3.04182171821594,0.0,7.0,107.514770507812,0.0,0.348461717367172,0.594861328601837
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.144337564706802,0.20412415266037,32.6699981689453,0.55258584022522,0.0,0.0,0.0,7.54531621932983,0.0,4.42924308776855,0.0,116.0,0.0,2.74241948127747,0.0,0.0,1.65503239631653,0.0,0.0,40.0,0.0,0.874708950519562,2.0,12.4944448471069,0.580877065658569,0.125,11.2458248138428,0.0,3.65134453773499,0.0,0.0,0.271750599145889,11.218207359314,0.0,11.3289251327515,0.111803397536278,,0.182246178388596,0.0,0.100000001490116,10.3289251327515,0.0583857148885727,8.52709770202637,0.207735031843185,11.0,-0.0322742648422718,0.0,5.34606504440308,0.211535513401031,8.10000038146973,0.0289574041962624,3.55873084068298,1.0,674.030029296875,451.663146972656,6.0,-0.0211941730231047,6.40000009536743,1.0,0.0,442.697601318359,2.509202003479,0.0,-0.00434306636452675,188.0,0.0,0.0,445.069641113281,1.53818440437317,1.0,6.12046384811401,4.0,1.0,412.456115722656,1.07014954090118,0.492799282073975,0.0,4.0,10.0,345.194702148438,0.0,0.564968049526215,0.594861328601837
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,0.647568464279175,0.81649661064148,64.8499984741211,1.51184463500977,1.0,0.0833333358168602,0.117851130664349,7.3581485748291,0.0,3.91196870803833,0.0,173.0,0.0,2.62585759162903,2.0,0.0,1.48331451416016,0.0277777779847383,2.0,58.0,0.0335307456552982,0.830141961574554,1.0,15.2689142227173,0.562403619289398,0.0,14.3565425872803,0.0,0.846259415149689,0.793700516223907,0.987950623035431,0.244280084967613,18.0485763549805,0.0,16.0485763549805,0.0926776006817818,0.0,0.372280240058899,0.0,0.301184475421906,11.4948320388794,0.203630536794662,9.6817979812622,0.330740511417389,11.0769233703613,-0.0840930491685867,0.0,6.21954536437988,0.331461280584335,5.671875,-0.0318643823266029,5.26619672775269,1.0,469.040008544922,617.910217285156,1.0,0.0246256161481142,4.15224933624268,0.0,0.0,665.317321777344,3.69594192504883,4.0,0.00821152422577143,284.0,1.0,5.0,806.4755859375,2.49744319915771,0.0,4.88359355926514,0.0,0.0,689.923950195312,2.04044008255005,1.21448707580566,6.69682168960571,2.0,14.0,464.832824707031,1.0,1.23429620265961,1.28025674819946
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,2.5118579864502,0.0,1.0059289932251,0.333333343267441,24.0,0.0,0.520821630954742,0.0,0.0,0.142857149243355,0.0,0.0,22.0,0.0,0.0,0.0,12.0081768035889,0.0,0.0,7.32714033126831,0.0,0.0,1.0,0.0,0.0,11.3312282562256,0.0,10.0081768035889,0.0,0.0,0.0539949238300323,0.0,0.0714285746216774,0.0,0.3345066010952,5.154700756073,0.0,6.0,-0.111502200365067,0.00510204071179032,2.64273452758789,0.0,2.22222232818604,-0.1672533005476,2.48803377151489,0.0,5.03999996185303,55.0831069946289,0.0,0.111502200365067,3.0,0.0,0.0,52.2674255371094,1.33333337306976,0.0,0.0,29.0,2.0,0.0,53.1347694396973,0.0,0.0,0.0,0.0,0.0,28.408899307251,0.0,1.33333337306976,0.0,0.0,4.0,0.0,2.0,0.0,0.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.117851130664349,0.492799282073975,29.4599990844727,1.06903564929962,,0.0833333358168602,0.142258897423744,5.16486310958862,0.0,2.65734648704529,0.0,77.0,0.0,1.69802534580231,,0.0,1.0724231004715,0.0277777779847383,2.0,40.0,0.0237628296017647,0.58222097158432,1.0,10.5489377975464,0.347453951835632,0.0,9.99627590179443,0.0,1.15470051765442,0.333333343267441,0.63245552778244,0.117238402366638,12.3283681869507,0.0,10.3283681869507,0.0226804614067078,,0.232675105333328,,0.142576977610588,4.66418409347534,0.205934926867485,6.69023466110229,0.208409935235977,7.11111116409302,-0.100861392915249,0.0,4.3256983757019,0.169471442699432,3.23966932296753,0.0023791769053787,3.53414583206177,,217.020004272461,366.640869140625,0.0,-0.00613918621093035,2.0,,0.200000002980232,391.148651123047,2.7127788066864,4.0,-0.0500536113977432,90.0,0.0,6.0,466.898284912109,1.73736357688904,0.0,3.30192732810974,0.0,,352.550903320312,1.37377345561981,0.901047587394714,5.65685415267944,0.0,9.0,137.953765869141,0.0,0.686886727809906,0.937443673610687
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,1.42892241477966,2.35380864143372,62.6800003051758,8.15641498565674,0.0,0.347716152667999,0.615596115589142,10.6995363235474,0.353553384542465,6.04374742507935,0.36982524394989,183.0,0.0279508493840694,7.10094261169434,0.0,0.0,3.29388976097107,0.117107070982456,2.0,86.0,0.171335071325302,2.54415130615234,0.0,47.1749382019043,1.84061539173126,0.0,27.6350154876709,0.0,0.0,4.24264049530029,0.0,0.98825889825821,75.3890151977539,0.0,42.1041107177734,0.641666293144226,3.0,1.9916273355484,0.0,3.46349477767944,39.1493873596191,0.436678647994995,11.9222850799561,2.9832911491394,12.4567470550537,-0.261816471815109,0.103087343275547,7.39966535568237,3.666170835495,4.34911251068115,0.110318750143051,7.7590389251709,0.0,201.070007324219,1365.7646484375,0.0,0.0260087978094816,2.48828125,1.0,0.0,1611.15539550781,5.42431783676147,4.0,-0.228164657950401,405.0,2.0,4.0,2272.47412109375,4.68657207489014,0.0,3.96540641784668,0.0,2.0,1974.83276367188,3.92355966567993,3.06982517242432,6.87156677246094,0.0,24.0,1635.98510742188,2.0,2.06961703300476,5.29395484924316
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,2.98981118202209,2.11449432373047,96.3000030517578,10.1778497695923,0.0,0.383276641368866,0.594116032123566,14.2337827682495,0.117851130664349,8.3823356628418,0.97556185722351,396.0,0.127240225672722,6.64001226425171,2.0,1.0,5.20849990844727,0.225366085767746,0.0,134.0,0.301487296819687,3.59655332565308,1.0,30.0068016052246,2.1889111995697,0.200000002980232,30.1552925109863,0.0,3.2093026638031,7.17539262771606,3.49456715583801,1.39405238628387,45.8666915893555,0.63245552778244,55.0207138061523,0.880340337753296,0.0,2.33882617950439,2.0,1.03051054477692,53.9104270935059,0.852550268173218,18.1898708343506,3.05313563346863,19.7530860900879,-0.433201193809509,0.255121737718582,11.9012327194214,3.0152735710144,7.93499994277954,-0.023308115079999,10.8681240081787,0.0,1900.06994628906,1778.20104980469,6.0,0.0416607372462749,3.70408153533936,1.0,1.90000247955322,2116.36743164062,10.0932712554932,0.0,0.0394603759050369,1297.0,3.0,2.0,3054.9130859375,7.70803689956665,0.0,6.79064464569092,4.0,2.0,3172.7265625,5.21671295166016,6.14030265808105,17.0301761627197,5.0,46.0,3077.3896484375,5.0,3.9629693031311,9.12922191619873
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.40824830532074,53.310001373291,0.0,0.0,0.0,0.0,3.56256866455078,0.0,1.67351281642914,0.0,31.0,0.0,0.738165259361267,1.0,0.0,0.281056076288223,0.0,0.0,20.0,0.0,0.136718511581421,1.0,7.90892601013184,0.0,0.0,6.16246128082275,0.0,1.0,0.0,0.333333343267441,0.0,7.21349287033081,0.0,3.49827718734741,0.0,0.0,0.0322748608887196,1.0,0.0456435456871986,2.49827718734741,0.251423269510269,4.99156379699707,0.0322748608887196,6.0,-0.215733915567398,0.0,2.77005553245544,0.0,3.20000004768372,0.121631443500519,2.18252205848694,0.0,114.029998779297,139.028106689453,1.0,-0.0234279092401266,5.33333349227905,0.0,0.5,124.140464782715,0.866025388240814,0.0,-0.00818125810474157,32.0,0.0,0.0,112.48445892334,0.577350258827209,0.0,0.0,0.0,0.0,67.5381774902344,0.0,0.288675129413605,0.5,2.0,3.0,37.2463722229004,1.0,0.0,0.288675129413605
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,2.23167061805725,0.0,0.920530200004578,0.0,14.0,0.0,0.333223581314087,0.0,0.0,0.0912870913743973,0.0,0.0,10.0,0.0,0.0,0.0,4.35998821258545,0.0,0.0,3.16618514060974,0.0,1.41421353816986,0.0,0.0,0.0,2.16618514060974,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.0,0.097551591694355,3.41421365737915,0.0,4.0,-0.0246754568070173,0.0,1.91421353816986,0.0,3.0,-0.0208298843353987,1.0,0.0,24.0100002288818,80.1797943115234,0.0,-0.00327045749872923,4.0,0.0,0.0,62.993824005127,0.5,0.0,0.0,10.0,1.0,1.0,38.3469696044922,0.0,0.0,1.0,0.0,0.0,15.285120010376,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,5.69027423858643,0.0,2.95194792747498,0.333333343267441,24.0,0.0,2.99647283554077,0.0,0.0,1.71428573131561,0.0,0.0,22.0,0.0,0.0,0.0,36.8510131835938,0.0,0.0,12.8069496154785,0.0,0.0,1.0,0.0,0.0,29.2324562072754,0.0,34.8510131835938,0.0,4.0,1.94381725788116,0.0,0.857142865657806,0.0,0.20918470621109,5.154700756073,0.0,6.0,-0.0697282329201698,0.551020383834839,2.64273452758789,0.0,2.22222232818604,-0.104592353105545,2.48803377151489,0.0,19.0400009155273,362.415679931641,0.0,0.0697282329201698,3.0,0.0,0.0,350.808044433594,1.33333337306976,0.0,0.0,29.0,0.0,0.0,342.378082275391,0.0,0.0,0.0,0.0,0.0,172.777877807617,0.0,1.33333337306976,0.0,2.0,4.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,0.0,24.0599994659424,0.0,2.0,0.0,0.0,3.0,0.0,1.25,0.0,14.0,0.0,0.5,0.0,0.0,0.25,0.0,0.0,10.0,0.0,0.0,2.0,4.71997594833374,0.0,0.333333343267441,3.69235849380493,0.0,0.0,0.0,0.0,0.0,2.33237051963806,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0673389583826065,3.41421365737915,0.0,4.0,-0.0168347395956516,0.0,1.91421353816986,0.0,3.0,-0.0336694791913033,1.0,0.0,109.019996643066,96.5375137329102,0.0,0.0168347395956516,4.0,0.0,0.0,75.2305450439453,0.5,0.0,0.0,10.0,0.0,0.0,47.8227005004883,0.0,0.0,0.0,0.0,0.0,20.8609142303467,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
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,3.75248956680298,1.80543994903564,66.7600021362305,13.1987810134888,0.0,0.492833852767944,0.861536383628845,12.6391267776489,0.0680413842201233,7.52967071533203,0.611773610115051,394.0,0.0255155190825462,5.71003770828247,2.0,1.0,4.31972551345825,0.148728296160698,6.0,134.0,0.193665519356728,3.20492029190063,0.0,27.0978755950928,2.32557106018066,0.0,28.6604595184326,0.0,0.0,6.37087631225586,0.0,1.33225119113922,43.763298034668,0.0,48.317195892334,0.825172066688538,0.0,1.69828367233276,1.0,0.717335224151611,47.9851036071777,0.378451496362686,16.7338409423828,2.65164566040039,17.4156379699707,-0.21822714805603,0.190074488520622,11.6090278625488,3.36120462417603,6.95749998092651,0.0759906694293022,10.7621765136719,0.0,1129.0400390625,1788.55285644531,0.0,-0.0209609065204859,3.02140307426453,0.0,0.721124768257141,2205.14819335938,9.4680528640747,12.0,0.00423676846548915,1164.0,1.0,14.0,3354.70263671875,8.2356071472168,0.0,17.0366878509521,0.0,1.0,3632.486328125,7.29465103149414,4.69902896881104,25.5196952819824,0.0,44.0,3387.58374023438,1.0,5.15149354934692,8.4784049987793
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.319035589694977,0.402368932962418,58.6100006103516,1.37377345561981,0.0,0.102062076330185,0.0589255653321743,5.35852861404419,0.0,2.86609601974487,0.117851130664349,90.0,0.0,1.81873166561127,1.0,0.0,1.15427267551422,0.0320750139653683,1.0,44.0,0.0160375069826841,0.661759674549103,0.0,11.4944448471069,0.377105087041855,0.0,10.8582649230957,0.0,0.0,1.0,0.0,0.106610611081123,13.2179288864136,0.0,12.7162055969238,0.0430331490933895,0.0,0.257363170385361,0.0,0.133333340287209,8.32892513275146,0.099979281425476,7.39734125137329,0.257582873106003,8.10000038146973,-0.0604820139706135,0.0166666675359011,4.8425350189209,0.206043154001236,4.0,0.0150372451171279,3.78362226486206,1.0,234.029998779297,460.383422851562,0.0,-0.00462723290547729,2.28571438789368,0.0,0.0,494.198852539062,3.09851837158203,5.0,7.84504300099798e-05,121.0,1.0,5.0,588.390625,2.03653573989868,0.0,6.08364343643188,0.0,0.0,489.249664306641,1.41711032390594,1.08925569057465,4.74510288238525,0.0,11.0,271.269897460938,1.0,0.569035589694977,1.33925569057465
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%2C1H3,2.62443423271179,1.29794895648956,40.5400009155273,6.83550786972046,0.0,0.37359693646431,0.619346439838409,10.0512342453003,0.0,5.87382888793945,0.480313450098038,276.0,0.0441941730678082,4.50619506835938,1.0,0.0,3.32010507583618,0.153896108269691,5.0,98.0,0.218667790293694,2.44508051872253,1.0,19.9089260101318,1.68647444248199,0.0,21.2179279327393,0.0,1.26940941810608,5.9316611289978,1.4816472530365,1.01064896583557,31.0482978820801,0.0,31.4352073669434,0.663553297519684,0.0,1.22168064117432,0.0,0.564284384250641,24.660737991333,0.167921483516693,12.6983060836792,1.7175041437149,13.0050001144409,-0.0559106990695,0.116837978363037,8.66470336914062,1.9637246131897,5.17479181289673,-0.0341699831187725,8.04429340362549,0.0,783.030029296875,1214.70654296875,1.0,0.0136532988399267,2.40000009536743,1.0,0.0,1457.87768554688,7.00023889541626,7.0,-0.0104576088488102,590.0,1.0,8.0,2120.61108398438,5.66181039810181,0.0,9.72837352752686,1.0,1.0,1998.58044433594,4.6181435585022,3.42143082618713,17.9952964782715,1.0,29.0,1520.55810546875,1.0,3.27479839324951,5.02519607543945
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.111111111938953,0.952529728412628,26.0200004577637,3.27736973762512,0.0,0.0555555559694767,0.222222223877907,7.1337308883667,0.0,3.64421582221985,0.272165536880493,76.0,0.0,3.03394603729248,0.0,0.0,1.88746237754822,0.020833333954215,4.0,48.0,0.0828964710235596,1.37034583091736,0.0,33.4982490539551,0.525758147239685,0.0,16.0213966369629,0.0,0.0,3.53277564048767,0.0,0.312152802944183,26.0427951812744,0.0,29.927339553833,0.0272772368043661,3.0,0.952288031578064,0.0,0.588477849960327,36.1596565246582,0.103236570954323,7.72361469268799,1.34548366069794,8.10000038146973,-0.012208541855216,0.0944911167025566,4.60906076431274,1.3047057390213,2.93877553939819,-0.0266903396695852,4.39026069641113,0.0,106.040000915527,691.164611816406,0.0,-0.0425612591207027,1.75,0.0,0.0,768.861328125,3.34344482421875,2.0,0.0172219071537256,110.0,0.0,6.0,999.722778320312,2.35571956634521,0.0,0.5,0.0,0.0,836.970642089844,1.30466866493225,2.00613451004028,5.11154460906982,0.0,13.0,367.911956787109,0.0,0.69780433177948,2.69851565361023
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.111111111938953,0.942809045314789,26.0200004577637,3.37359476089478,0.0,0.0555555559694767,0.222222223877907,6.73205089569092,0.0,3.44337558746338,0.333333343267441,80.0,0.0,2.79305505752563,0.0,0.0,1.88237142562866,0.020833333954215,4.0,48.0,0.0745281279087067,0.982852399349213,3.0,10.3599882125854,0.630813658237457,0.766309440135956,10.1661853790283,0.0,2.44948983192444,3.30192732810974,5.42161178588867,0.205973982810974,14.3323707580566,0.0,13.498556137085,0.0328614637255669,0.0,1.01162731647491,0.0,0.516346037387848,6.33237028121948,0.0189050417393446,7.72361469268799,0.882540822029114,8.10000038146973,-0.00777870789170265,0.131445854902267,4.60906076431274,1.17420744895935,2.93877553939819,-0.00169519090559334,4.380539894104,0.0,439.010009765625,575.280090332031,0.0,0.000671955232974142,1.75,0.0,0.0,632.276123046875,3.42994904518127,2.0,0.0014538960531354,111.0,0.0,3.0,832.702697753906,2.10210156440735,0.0,0.333333343267441,0.0,0.0,699.80517578125,1.57683420181274,2.15380668640137,5.65685415267944,3.0,13.0,288.913543701172,0.0,0.601579308509827,2.17273211479187
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.42459636926651,1.4066948890686,34.1399993896484,8.44773578643799,0.0,0.0370370373129845,0.206568524241447,9.93317699432373,0.0,4.92348861694336,0.683855593204498,128.0,0.0,4.0654501914978,0.0,0.0,3.62600493431091,0.015625,6.0,70.0,0.0955731347203255,2.02002215385437,0.0,54.4726943969727,1.01001107692719,0.0,25.0318050384521,0.0,0.0,9.1254653930664,0.0,0.458130538463593,42.2883987426758,0.0,81.9136734008789,0.13349212706089,5.0,2.38675689697266,0.0,0.801852881908417,78.7167434692383,0.229722589254379,11.0414514541626,3.18857359886169,12.0714282989502,0.0272514652460814,0.394132077693939,6.37478542327881,4.06783056259155,4.24489784240723,-0.0752719342708588,6.11695098876953,0.0,14.0799999237061,1083.04675292969,0.0,-0.122439339756966,2.02040815353394,0.0,0.0,1269.25231933594,5.3014235496521,0.0,-0.0322349928319454,268.0,0.0,6.0,1798.45141601562,3.83057880401611,0.0,0.0,0.0,2.0,1833.33618164062,2.21158576011658,3.83057880401611,0.0,0.0,25.0,1116.6455078125,0.0,1.1485595703125,6.0276346206665
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2.25767683982849,2.64660596847534,0.0,8.68505859375,1.0,0.151374712586403,0.251375645399094,15.699312210083,0.25,8.61942958831787,0.164266422390938,633.0,0.0,6.16586446762085,1.0,0.0,3.97224426269531,0.0422115363180637,5.0,138.0,0.0517708286643028,2.69823408126831,3.0,40.9889869689941,1.69896376132965,0.284218370914459,41.7160797119141,0.0,2.30076956748962,5.03232908248901,3.53539276123047,0.9185471534729,52.1403656005859,0.0,55.3205757141113,0.492772251367569,0.0,1.22102105617523,3.0,0.840790271759033,61.4680061340332,1.06620156764984,20.7338409423828,1.68742859363556,24.2711067199707,-0.779549896717072,0.041490912437439,13.2735185623169,1.77934956550598,11.4075002670288,0.59689736366272,12.1289386749268,1.0,1453.11999511719,1740.57543945312,1.0,-0.703916966915131,7.65052080154419,0.0,1.73205077648163,1979.82788085938,8.94894886016846,5.0,0.746209442615509,2240.0,3.0,5.0,2709.419921875,7.49246788024902,0.0,4.39190816879272,0.0,3.0,2685.04223632812,5.39859533309937,4.00450420379639,9.80857467651367,1.0,41.0,2642.88720703125,2.0,3.64358472824097,7.04836750030518
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0555555559694767,0.856304705142975,80.9199981689453,3.16954231262207,0.0,0.0,0.0,9.44039058685303,0.0,5.6267523765564,0.383276641368866,114.0,0.0,3.71944761276245,4.0,0.0,2.78131771087646,0.0,0.0,50.0,0.0,1.40377366542816,0.0,101.614059448242,0.695703029632568,0.0,23.6337184906006,0.0,0.0,3.96540641784668,0.0,0.35623100399971,27.9620876312256,0.0,47.3452606201172,0.214285716414452,0.0,1.00509333610535,0.0,0.382951110601425,41.906608581543,0.443036794662476,9.723614692688,1.10625565052032,12.0,-0.026647724211216,0.0766553282737732,5.54011106491089,1.08679091930389,5.61224508285522,-0.243061184883118,4.48929786682129,0.0,397.059997558594,681.130615234375,2.0,0.00106764759402722,3.515625,0.0,0.0,706.594787597656,3.91238260269165,0.0,0.00247908150777221,206.0,0.0,0.0,827.613708496094,1.7799928188324,0.0,0.200000002980232,4.0,0.0,817.472778320312,0.753101885318756,2.47916269302368,3.61440801620483,2.0,16.0,606.471252441406,0.0,0.268245965242386,2.86081576347351
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%29,2.46687150001526,1.21787130832672,32.5900001525879,5.76007175445557,0.0,0.37359693646431,0.628175258636475,9.64298629760742,0.0,5.69331121444702,0.191638320684433,261.0,0.0441941730678082,4.33439064025879,1.0,0.0,3.06816649436951,0.153896108269691,5.0,92.0,0.218667790293694,2.38791012763977,1.0,18.1344566345215,1.6376713514328,0.0,19.6644630432129,0.0,1.26940941810608,5.9316611289978,1.4816472530365,0.970469951629639,28.3841133117676,0.0,25.6644630432129,0.622137665748596,0.0,1.02373147010803,0.0,0.522997319698334,21.9965553283691,0.134301453828812,11.8280630111694,1.57566940784454,12.055401802063,-0.0770390778779984,0.0797588974237442,8.23718357086182,1.79495334625244,4.93827152252197,0.0131463687866926,7.67665481567383,1.0,752.02001953125,1155.05725097656,1.0,0.00584734976291656,2.419753074646,0.0,0.0,1376.18273925781,6.07788133621216,7.0,-0.018114160746336,513.0,1.0,8.0,1981.28759765625,5.5815896987915,0.0,9.72837352752686,1.0,0.0,1804.4970703125,4.52099752426147,2.3773558139801,17.9952964782715,1.0,25.0,1383.19506835938,1.0,3.18392443656921,4.29504156112671
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,0.577350258827209,9.22999954223633,0.922589004039764,0.0,0.0,0.0,7.24494934082031,0.0,4.04616928100586,0.0,72.0,0.0,2.6831374168396,0.0,0.0,1.76840019226074,0.0,0.0,34.0,0.0,0.614792108535767,2.0,25.1999759674072,0.372521251440048,0.25,12.5676584243774,0.0,1.41421353816986,0.5,2.30940103530884,0.0874817743897438,14.2318429946899,0.0,17.7674465179443,0.0,2.0,0.570414543151855,1.0,0.333333343267441,9.90347480773926,0.268622517585754,7.27602100372314,0.546750724315643,9.0,-0.0949278473854065,0.0,4.20190715789795,0.59486597776413,4.83950614929199,-0.152585357427597,3.26254224777222,0.0,328.029998779297,426.856536865234,2.0,0.155173391103745,4.5,0.0,0.0,417.704132080078,2.19858479499817,0.0,-0.00501362141221762,100.0,0.0,0.0,441.519622802734,1.02022004127502,0.0,0.25,2.0,0.0,362.271209716797,0.569035589694977,0.910683631896973,2.30940103530884,4.0,8.0,267.556091308594,0.0,0.117851130664349,0.902368903160095
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%29,1.35123538970947,1.34810972213745,141.300003051758,7.08817863464355,2.0,0.326092690229416,0.601661562919617,8.94528102874756,0.0,5.19533109664917,0.437684178352356,240.0,0.0453609228134155,3.9709734916687,4.0,0.0,2.87000226974487,0.115754850208759,0.0,88.0,0.145443856716156,1.90305685997009,0.0,22.3122978210449,1.16443407535553,0.0,21.3220348358154,0.25,0.0,5.9316611289978,0.0,0.610032260417938,32.283260345459,0.0,35.1358375549316,0.29176852107048,0.0,1.15856325626373,1.0,0.55485999584198,29.1673641204834,0.764472544193268,12.5769853591919,1.46273601055145,13.4320983886719,-0.429035246372223,0.111196331679821,8.04091262817383,1.59013366699219,5.32544374465942,0.161953657865524,7.34548091888428,0.0,884.090026855469,907.697875976562,2.0,-0.234380409121513,2.55999994277954,1.0,1.24080646038055,1070.31323242188,6.39535140991211,0.0,0.157591789960861,496.0,0.0,0.0,1516.79711914062,5.02612113952637,1.0,0.200000002980232,3.0,0.0,1430.97229003906,3.58379697799683,3.43322372436523,4.27112150192261,2.0,27.0,1107.89123535156,1.0,2.41229176521301,5.33153676986694
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%2C13-14H2,1.32471287250519,1.27614235877991,92.5,4.9586329460144,0.0,0.136082768440247,0.350732952356339,8.51322937011719,0.0,4.75063180923462,0.416666656732559,230.0,0.0,3.54718971252441,2.0,0.0,2.39420700073242,0.0481125228106976,6.0,82.0,0.073350615799427,1.44647336006165,0.0,18.268913269043,0.99657428264618,0.0,17.9965553283691,0.0,0.0,5.26933193206787,0.0,0.502102375030518,25.9931087493896,0.0,27.100040435791,0.245594993233681,0.0,0.852615058422089,0.0,0.462432771921158,17.660737991333,0.153069943189621,11.7067422866821,0.868088901042938,12.4567470550537,-0.0342711210250854,0.070810928940773,7.57538747787476,0.989021480083466,5.10416650772095,-0.0672850757837296,7.05539989471436,0.0,601.039978027344,966.334899902344,0.0,0.0277267191559076,2.83111119270325,0.0,0.0,1112.6123046875,5.94414329528809,6.0,0.00826995726674795,440.0,0.0,10.0,1516.52697753906,4.03467750549316,0.0,5.46963167190552,0.0,0.0,1439.82458496094,3.39886808395386,3.11453151702881,15.0080585479736,0.0,24.0,983.597290039062,0.0,2.18593811988831,3.48781371116638
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%29,1.03165686130524,1.10517168045044,58.560001373291,2.29936194419861,1.0,0.0833333358168602,0.117851130664349,9.56467533111572,0.0,5.3227481842041,0.0,260.0,0.0,3.55871200561523,1.0,0.0,1.92988407611847,0.0277777779847383,2.0,72.0,0.0252291187644005,1.28148639202118,2.0,18.6833953857422,0.699812471866608,0.090909093618393,17.660737991333,0.0,2.53432321548462,1.74020218849182,1.77172791957855,0.357243090867996,23.0445728302002,0.0,20.1590156555176,0.205837965011597,0.0,0.433609813451767,1.0,0.406117677688599,19.9886741638184,0.387063324451447,11.9662551879883,0.541820108890533,14.0625,-0.155296474695206,0.0,7.61339235305786,0.450009286403656,7.34999990463257,-0.00184348598122597,6.64584970474243,0.0,849.039978027344,782.694763183594,2.0,-0.111889742314816,5.77777767181396,0.0,0.251976311206818,846.2294921875,4.2727255821228,4.0,0.0677135810256004,517.0,1.0,6.0,1036.89685058594,3.63410830497742,0.0,4.95188188552856,2.0,1.0,936.106262207031,2.32232642173767,1.40857458114624,8.87303447723389,3.0,18.0,787.4296875,1.0,1.4312196969986,2.32139992713928
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InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,2.5759220123291,1.60947573184967,18.4599990844727,8.09933853149414,0.0,0.16666667163372,0.536491930484772,11.6614713668823,0.0,6.39368438720703,0.5,280.0,0.0,5.25902843475342,0.0,0.0,3.85741233825684,0.0520833320915699,8.0,100.0,0.152568072080612,2.19124722480774,0.0,50.3999519348145,1.61290204524994,0.0,29.1353168487549,0.0,0.0,9.51926708221436,0.0,0.932097136974335,48.2706336975098,0.0,65.4706115722656,0.555804252624512,4.0,1.91560888290405,2.0,0.890355944633484,42.8632583618164,0.523164927959442,12.861442565918,1.77332270145416,13.0050001144409,-0.147959813475609,0.242063492536545,8.54171371459961,2.30344223976135,4.83555555343628,-0.22543115913868,8.36366748809814,0.0,270.059997558594,1362.29150390625,0.0,-0.067031167447567,2.40000009536743,0.0,0.0,1614.326171875,7.18527793884277,4.0,0.0605561919510365,571.0,0.0,0.0,2323.45483398438,5.54163694381714,0.0,1.53261888027191,12.0,0.0,2298.24780273438,5.05364370346069,3.86641621589661,12.8930206298828,0.0,31.0,1653.79333496094,0.0,3.56174755096436,4.97002696990967
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InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,2.76169943809509,3.35184407234192,93.0599975585938,6.6810188293457,0.0,0.170103460550308,0.194434314966202,19.3888626098633,0.40824830532074,10.9468851089478,1.52992963790894,837.0,0.0,9.30609321594238,2.0,0.0,5.6122579574585,0.0561312772333622,4.0,158.0,0.0477074943482876,3.18227863311768,4.0,36.6468124389648,1.94806671142578,0.782973527908325,35.6567344665527,0.0,7.41517496109009,3.33102440834045,3.50616240501404,1.03894066810608,50.8698577880859,2.13808989524841,53.3097457885742,0.72589898109436,0.0,2.91689682006836,2.0,2.28796982765198,41.6530113220215,0.661913633346558,23.777811050415,2.63524985313416,28.2387504577637,-0.331661283969879,0.261453151702881,15.0265111923218,1.97200894355774,13.1852550506592,0.0240117516368628,14.2792291641235,0.0,3497.06005859375,1931.24096679688,6.0,0.00728317257016897,9.29156303405762,0.0,0.984731912612915,2176.9736328125,10.8674459457397,8.0,-0.0270747188478708,3480.0,2.0,10.0,2895.67626953125,6.69744825363159,0.0,20.2350521087646,4.0,2.0,2864.17553710938,5.40111112594604,7.19754362106323,19.7639865875244,6.0,47.0,2478.244140625,2.0,3.52831888198853,6.27667570114136
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InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.222222223877907,1.15470051765442,52.0400009155273,7.01965713500977,0.0,0.0370370373129845,0.222222223877907,5.66655826568604,0.0,2.83327913284302,0.666666686534882,102.0,0.0,2.08327913284302,0.0,0.0,1.33128607273102,0.015625,6.0,60.0,0.0416649766266346,0.670612394809723,0.0,18.7281532287598,0.332821518182755,0.0,14.6595106124878,0.0,0.0,9.1254653930664,0.0,0.12077809125185,23.3190212249756,0.0,32.7017288208008,0.0181029047816992,0.0,0.622966289520264,0.0,0.333319813013077,21.2149410247803,0.349991887807846,9.46410179138184,0.608342826366425,10.0833330154419,-0.00840282440185547,0.0724116191267967,5.46410179138184,0.623713552951813,3.3950617313385,-0.160521671175957,5.154700756073,0.0,124.059997558594,428.145843505859,0.0,-0.0930194854736328,1.5625,0.0,0.0,493.655242919922,4.97606754302979,0.0,0.00797213707119226,174.0,0.0,6.0,686.674499511719,2.87293410301208,0.0,0.0,0.0,0.0,664.532165527344,1.65868926048279,3.64273452758789,0.0,0.0,21.0,321.656311035156,0.0,0.829344630241394,4.97606754302979
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.239276692271233,0.0,68.2799987792969,0.0,,0.0,0.0,7.24264049530029,0.0,4.37132024765015,0.0,123.0,0.0,2.56066012382507,,0.0,1.43566012382507,0.0,3.0,62.0,0.0,0.70710676908493,1.0,16.8178520202637,0.364276707172394,0.0,15.5462341308594,0.0,1.14471423625946,1.65096366405487,1.5,0.213388353586197,21.5420475006104,0.0,21.4876613616943,0.119638346135616,,0.0,,0.0,18.0132789611816,0.115718580782413,7.65685415267944,0.0,11.0769233703613,0.00488941185176373,0.0,4.91421365737915,0.0,4.48148155212402,-0.00726375402882695,3.12132024765015,,205.059997558594,420.019256591797,0.0,-0.00685753207653761,2.72108840942383,,0.0,392.238128662109,1.95710682868958,3.0,-0.0708917006850243,240.0,0.0,5.0,350.513763427734,1.20710682868958,0.0,1.65096366405487,0.0,,302.890960693359,0.728553414344788,0.0,5.85380077362061,1.0,18.0,253.846069335938,0.0,0.426776707172394,0.0
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,3.49156379699707,0.0,1.55047678947449,0.0,19.0,0.0,1.05047678947449,0.0,0.0,0.348461717367172,0.0,0.0,16.0,0.0,0.0,1.0,5.0,0.0,1.14471423625946,4.0,0.0,1.88988161087036,0.0,2.38110160827637,0.0,4.0,0.0,2.0,0.0,0.0,0.144337564706802,0.0,0.20412415266037,0.0,0.00146101729478687,4.28445720672607,0.0,5.0,-0.000482969044242054,0.0,2.27005553245544,0.0,2.25,-0.000239547895034775,1.80209517478943,0.0,124.0,186.856338500977,0.0,-7.99172357801581e-06,4.0,0.0,0.0,163.763259887695,0.81649661064148,0.0,0.0,18.0,2.0,1.0,144.089981079102,0.0,0.0,0.0,0.0,0.0,59.185001373291,0.0,0.40824830532074,1.0,1.0,2.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,2.66987681388855,1.36557853221893,65.1800003051758,7.57643508911133,0.0,0.170103460550308,0.214363172650337,11.1189002990723,0.0,6.41516447067261,0.358304977416992,277.0,0.0,4.78530979156494,2.0,0.0,3.21336913108826,0.0561312772333622,4.0,106.0,0.0661011636257172,2.22429800033569,0.0,29.98166847229,1.63042032718658,0.0,25.2806625366211,0.0,0.0,8.80800151824951,0.0,0.91250216960907,37.671703338623,0.0,42.9723434448242,0.525207579135895,1.0,1.01429498195648,0.0,0.580405831336975,37.893138885498,0.37039378285408,14.1125192642212,1.33400309085846,14.9173555374146,-0.186526447534561,0.0649522319436073,9.6478672027588,1.73180627822876,6.40582704544067,-0.111451342701912,8.83007526397705,2.0,709.049987792969,1448.38061523438,0.0,0.172561839222908,3.27662110328674,0.0,0.0,1713.59143066406,7.40545177459717,8.0,-0.0873673632740974,727.0,1.0,11.0,2407.62182617188,5.95521259307861,0.0,8.66304111480713,0.0,0.0,2721.72509765625,5.36437368392944,3.21724486351013,17.0809097290039,1.0,35.0,2281.57885742188,2.0,3.69098973274231,4.68551349639893
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.288675129413605,25.7800006866455,0.0,2.0,0.144337564706802,0.0,3.99156379699707,0.0,2.36180734634399,0.0,29.0,0.0721687823534012,1.62993609905243,0.0,0.0,1.02604758739471,0.0721687823534012,0.0,26.0,0.0,0.649519026279449,1.0,6.71997594833374,0.144337564706802,0.0,6.66474103927612,0.0,0.666666686534882,0.0,1.0,0.0,8.02472877502441,0.0,2.0,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0.0,0.126900359988213,4.40577745437622,0.216506347060204,4.16666650772095,-0.0846203714609146,0.0,2.8938467502594,0.0,1.63265311717987,0.0128357857465744,2.38962864875793,0.0,226.020004272461,240.728927612305,2.0,0.00833440199494362,0.979591846466064,0.0,0.0,249.101669311523,1.64384686946869,0.0,0.0,26.0,0.0,0.0,279.905395507812,1.12993609905243,0.0,1.0,0.0,0.0,68.8050308227539,0.288675129413605,0.40824830532074,1.0,4.0,2.0,0.0,0.0,0.0,0.433012694120407
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,1.33747947216034,0.68014669418335,,4.75333595275879,1.0,0.20412415266037,0.117851130664349,10.186375617981,0.0,6.18834066390991,0.189678534865379,218.0,0.0,4.46791315078735,0.0,1.0,3.36460781097412,0.10424380004406,1.0,82.0,0.0601851865649223,2.48328709602356,1.0,18.9089260101318,1.79604709148407,0.0,19.3286457061768,0.0,1.54030930995941,4.24264049530029,1.27788615226746,0.84502524137497,24.9372081756592,0.0,26.1590156555176,0.519906163215637,0.0,0.864102184772491,1.0,0.34552201628685,27.4318542480469,0.349337607622147,12.0875759124756,1.33257591724396,13.4320983886719,-0.201580375432968,0.0711294487118721,8.32569885253906,1.63378167152405,6.80529308319092,0.0535271354019642,6.75906276702881,0.0,1097.03002929688,1054.17102050781,4.0,-0.10970252007246,3.48444437980652,0.0,0.5,1203.17687988281,5.68933820724487,5.0,0.15883906185627,498.0,1.0,5.0,1579.63537597656,4.62443065643311,0.0,11.120777130127,4.0,1.0,1601.21801757812,3.68870615959167,1.8681206703186,12.4115562438965,1.0,24.0,1420.56274414062,1.0,1.93473386764526,3.36159896850586
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,1.33502495288849,54.5699996948242,1.3216780424118,0.0,0.0,0.0,7.6492862701416,0.176776692271233,3.57076072692871,0.0,94.0,0.0,2.79270768165588,0.0,0.0,1.21125984191895,0.0,0.0,46.0,0.0,0.517270445823669,2.0,35.1737976074219,0.284269422292709,0.25,24.6407566070557,0.0,0.5,0.0,0.400000005960464,0.146458253264427,34.3316535949707,0.0,22.4316387176514,0.0,2.0,0.504617691040039,3.0,0.553819298744202,22.2203903198242,0.62253075838089,8.90577697753906,0.386088639497757,11.0,-0.606948912143707,0.0,5.03782272338867,0.272350877523422,4.79289960861206,0.545852959156036,4.45028877258301,0.0,179.070007324219,341.682891845703,0.0,-0.253500878810883,4.44444465637207,0.0,1.5,340.519897460938,3.03234791755676,0.0,-0.153742998838425,168.0,2.0,0.0,375.244720458984,1.24069023132324,0.0,0.0,0.0,1.0,310.168304443359,0.901047587394714,2.12078189849854,1.0,0.0,12.0,243.106704711914,1.0,0.40824830532074,1.92951393127441
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.136082768440247,0.70412415266037,38.689998626709,1.59039437770844,0.0,0.151374712586403,0.267528623342514,7.94543743133545,0.0,4.50303983688354,0.16666667163372,89.0,0.039283711463213,4.28472709655762,1.0,0.0,1.93882322311401,0.050458237528801,0.0,46.0,0.108646027743816,1.18412029743195,1.0,122.962066650391,0.802286446094513,0.0,21.2263793945312,0.0,0.447213590145111,1.65096366405487,1.5,0.429510623216629,34.8988609313965,0.0,38.2523918151855,0.0621117502450943,0.0,1.12669742107391,2.0,1.01856088638306,27.2384014129639,0.448450475931168,7.56047773361206,0.96075040102005,8.10000038146973,-0.232230767607689,0.140859037637711,4.73638200759888,1.11569237709045,3.40828394889832,-0.0793997123837471,4.09142303466797,0.0,351.040008544922,649.232971191406,2.0,0.088327907025814,1.99111115932465,0.0,0.577350258827209,689.927185058594,3.10194778442383,0.0,0.0226432234048843,121.0,0.0,0.0,836.4453125,2.08992266654968,0.0,0.5,2.0,0.0,590.442687988281,1.28006839752197,1.4851268529892,2.94168281555176,4.0,10.0,391.256774902344,0.0,0.835406422615051,1.58329737186432
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.232307806611061,0.675528645515442,66.7600021362305,2.11185693740845,0.0,0.0680413842201233,0.184195280075073,5.48694467544556,0.0,3.16990160942078,0.16666667163372,88.0,0.0,2.32415080070496,2.0,0.0,1.49394929409027,0.0340206921100616,0.0,46.0,0.0531596653163433,0.856784701347351,0.0,13.0978765487671,0.554460108280182,0.0,11.6604595184326,0.0,0.0,1.65096366405487,0.0,0.192049995064735,15.6567354202271,0.0,15.9838666915894,0.0339391753077507,0.0,0.478354722261429,1.0,0.292471557855606,8.10283660888672,0.506349146366119,7.56047773361206,0.445083528757095,8.10000038146973,-0.115065477788448,0.0263523142784834,4.73638200759888,0.467351496219635,3.40828394889832,-0.268433809280396,4.04189395904541,0.0,310.040008544922,378.825378417969,3.0,0.139335572719574,1.99111115932465,0.0,0.908560276031494,416.224792480469,3.28412985801697,0.0,-0.0224897805601358,117.0,0.0,1.0,519.536376953125,2.02984499931335,0.0,1.14471423625946,3.0,1.0,422.097106933594,1.56730246543884,1.5738000869751,5.41988611221313,2.0,12.0,185.882354736328,1.0,0.786590874195099,1.63432478904724
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,1.14323508739471,1.00236427783966,65.1800003051758,7.6841197013855,0.0,0.160987630486488,0.244569525122643,9.08981895446777,0.0680413842201233,5.24822664260864,0.635379731655121,182.0,0.0,3.72977161407471,2.0,0.0,3.00131630897522,0.0497526861727238,1.0,82.0,0.0531877316534519,2.04045033454895,1.0,18.268913269043,1.1406843662262,0.0,18.3289241790771,0.0,1.82960724830627,1.5,1.0,0.505922913551331,26.4634742736816,0.5,32.6538467407227,0.262227296829224,0.0,1.4493944644928,0.0,0.510998368263245,30.8710651397705,0.32059434056282,11.5960121154785,2.14442944526672,12.4567470550537,-0.212544590234756,0.175469577312469,7.71437931060791,1.9278998374939,5.10416650772095,0.159972921013832,6.53385829925537,2.0,721.039978027344,1051.5244140625,2.0,-0.221301794052124,2.07999992370605,0.0,0.0,1240.61218261719,6.08689212799072,5.0,0.114645019173622,385.0,2.0,5.0,1771.33215332031,5.18376588821411,0.0,7.47801208496094,1.0,0.0,1914.24694824219,3.36784696578979,3.47784781455994,7.9133334159851,1.0,29.0,1441.53625488281,2.0,1.9000962972641,6.60510015487671
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.306186228990555,1.51036298274994,0.0,2.15055680274963,0.0,0.102062076330185,0.0510310381650925,7.2884316444397,0.288675129413605,3.86152362823486,0.433012694120407,78.0,0.0,4.14501667022705,0.0,0.0,1.75576961040497,0.0320750139653683,1.0,48.0,0.0160375069826841,1.0050995349884,0.0,33.1382598876953,0.575332462787628,0.0,15.8552122116089,0.0,0.0,0.0,0.0,0.221057251095772,42.9934730529785,0.0,22.7104244232178,0.109108947217464,3.0,1.49315965175629,0.0,1.77655053138733,18.7104244232178,0.125463396310806,7.61288404464722,1.47436606884003,8.10000038146973,-0.0871755108237267,0.321428567171097,4.60517168045044,1.23841691017151,2.93877553939819,0.0249969717115164,4.70095920562744,0.0,135.029998779297,705.213806152344,0.0,-0.0006580536137335,2.28571438789368,0.0,0.0,778.315246582031,2.82991647720337,5.0,9.9607728770934e-05,114.0,0.0,5.0,986.991882324219,1.96861410140991,0.0,6.08364343643188,0.0,0.0,738.247131347656,1.3690824508667,1.86188173294067,3.04182171821594,1.0,11.0,407.796630859375,0.0,0.535074770450592,2.10315251350403
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.577350258827209,44.0800018310547,0.0,0.0,0.0,0.0,2.44721364974976,0.0,0.973606824874878,0.0,9.0,0.0,0.585410177707672,1.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,1.0,5.13445711135864,0.0,0.0,3.49827718734741,0.0,0.0,0.0,1.0,0.0,4.0517430305481,0.0,0.0,0.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0965122357010841,3.5773503780365,0.0,4.0,-0.0441818237304688,0.0,1.73205077648163,0.0,1.33333337306976,-0.00407429318875074,1.73205077648163,0.0,52.0200004577637,79.0419998168945,0.0,0.0,,0.0,0.0,64.1731872558594,0.0,0.0,0.0,9.0,1.0,0.0,52.4556083679199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,0.0,58.2799987792969,0.0,1.0,0.0,0.0,2.93877744674683,0.0,1.45845627784729,0.0,24.0,0.0,0.677730917930603,1.0,0.0,0.256140977144241,0.0,0.0,14.0,0.0,0.0645497217774391,0.0,6.49444532394409,0.0,0.0,4.85826539993286,0.0,0.0,0.0,0.0,0.0,3.66446256637573,0.0,2.719651222229,0.0,0.0,0.0,0.0,0.0,1.55346596240997,0.123426102101803,4.12132024765015,0.0,5.0,-0.0285770501941442,0.0,2.41421365737915,0.0,4.0,-0.0575871057808399,1.35355341434479,0.0,124.029998779297,121.174819946289,2.0,0.0199202615767717,4.0,0.0,0.0,102.969139099121,0.70710676908493,0.0,0.00453084148466587,20.0,0.0,0.0,74.0804138183594,0.353553384542465,0.0,1.0,0.0,0.0,42.4433250427246,0.0,0.0,0.0,2.0,2.0,16.2485752105713,0.0,0.0,0.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,4.29499959945679,0.0,2.14638590812683,0.0,54.0,0.0,1.04676640033722,0.0,0.0,0.493239730596542,0.0,0.0,22.0,0.0,0.220622062683105,1.0,7.77446889877319,0.0903391689062119,0.0,6.33209180831909,0.0,1.91925978660583,0.0,0.0,0.0261891391128302,5.33209180831909,0.0,4.33209180831909,0.0,0.0,0.0,0.0,0.0,3.33209204673767,0.139346495270729,5.5355339050293,0.0,7.0,-0.0563381053507328,0.0,3.41421365737915,0.0,6.0,-0.012733674608171,2.06066012382507,0.0,154.009994506836,247.237609863281,0.0,-0.0030517578125,6.0,0.0,0.0,223.977874755859,1.20710682868958,0.0,-0.00335530028678477,56.0,1.0,4.0,185.55012512207,0.676776707172394,0.0,5.67623996734619,0.0,1.0,139.16032409668,0.353553384542465,0.0,0.0,1.0,4.0,92.1725997924805,0.0,0.176776692271233,0.0
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,4.07086277008057,2.89746475219727,12.5299997329712,29.225736618042,0.0,1.53473019599915,3.69101715087891,13.8828172683716,0.291666656732559,8.51693153381348,2.50705695152283,228.0,0.275412440299988,9.5818338394165,0.0,6.0,10.0797109603882,1.21997487545013,0.0,134.0,3.18710446357727,8.34370040893555,0.0,66.0509872436523,6.72481441497803,0.0,35.3746070861816,0.0,0.0,12.9486093521118,0.0,5.05574607849121,76.7012634277344,0.0,143.923767089844,3.38407611846924,6.0,9.88798713684082,1.0,2.91401886940002,115.977783203125,0.419459044933319,13.5330152511597,17.6573753356934,11.6370506286621,-0.074646882712841,2.77244281768799,8.77572727203369,29.6060199737549,2.68698358535767,-0.100369319319725,9.94612407684326,0.0,619.070007324219,2440.63012695312,1.0,-0.0783612951636314,0.79778391122818,0.0,0.0,3334.74438476562,10.3291788101196,0.0,0.0778457894921303,520.0,0.0,2.0,5913.23291015625,8.91876316070557,0.0,0.0,4.0,0.0,5680.6748046875,7.42002296447754,9.5228672027588,4.0,0.0,46.0,3583.46484375,2.0,5.76198387145996,17.3216762542725
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,1.73965048789978,1.35512804985046,0.0,5.39508724212646,0.0,0.16666667163372,0.262891709804535,12.1543760299683,0.0,6.66052103042603,0.222222223877907,277.0,0.0,5.47146129608154,0.0,0.0,3.33669304847717,0.0555555559694767,4.0,90.0,0.0907718539237976,2.30640721321106,0.0,48.8510131835938,1.57383978366852,0.0,26.8069496154785,0.0,0.0,5.31369256973267,0.0,0.80751383304596,45.4231796264648,0.0,41.613899230957,0.59917026758194,4.0,1.40305531024933,0.0,0.928559720516205,43.5173721313477,0.107385769486427,13.1209554672241,1.83879125118256,14.4099721908569,-0.049003891646862,0.122023805975914,8.5753870010376,2.10089945793152,6.43787002563477,-0.00234345137141645,7.86127090454102,0.0,423.040008544922,1480.451171875,0.0,0.0022034936118871,3.75,0.0,0.0,1695.49621582031,5.97948932647705,8.0,0.0172907132655382,603.0,1.0,10.0,2272.22216796875,4.81508874893188,0.0,8.69190216064453,0.0,0.0,2284.4306640625,3.88704609870911,2.59419345855713,17.8274536132812,0.0,26.0,1973.67541503906,2.0,2.23566174507141,4.01762342453003
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,1.34092473983765,1.69935870170593,83.0599975585938,6.31968975067139,0.0,0.0833333358168602,0.0897791907191277,11.6241102218628,0.16666667163372,7.07509803771973,0.788675129413605,285.0,0.0,5.32271289825439,1.0,0.0,3.76006984710693,0.0277777779847383,2.0,90.0,0.0379752777516842,2.68220210075378,2.0,28.5856170654297,1.76520574092865,0.16666667163372,28.8926029205322,0.0,3.96323800086975,1.31037068367004,0.843432664871216,0.932032406330109,37.1619338989258,0.0,40.328987121582,0.455118477344513,0.0,1.68071365356445,0.0,0.762588500976562,36.3268280029297,0.399450480937958,14.4662551879883,2.18480658531189,17.0526313781738,-0.253402143716812,0.203542768955231,8.92908763885498,2.49317145347595,7.69526624679565,0.126109391450882,7.95136165618896,0.0,1102.06005859375,1378.61010742188,4.0,-0.0455352440476418,4.5,1.0,0.0,1561.46447753906,6.09331893920898,4.0,0.0247864834964275,728.0,1.0,5.0,2126.85888671875,4.44849109649658,0.0,8.47937297821045,2.0,3.0,2227.73046875,3.16871404647827,3.95201086997986,7.83986806869507,4.0,29.0,1882.322265625,1.0,1.87871253490448,5.16045618057251
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.288675129413605,12.5299997329712,0.0,0.0,0.0,0.0,2.69270539283752,0.0,1.50997591018677,0.0,13.0,0.0,1.1439505815506,0.0,0.0,0.333333343267441,0.0,0.0,18.0,0.0,0.0,1.0,4.77446889877319,0.0,0.0,4.66418409347534,0.0,0.5,0.0,1.0,0.0,2.33209204673767,0.0,0.0,0.0,0.0,0.0,1.0,0.16666667163372,0.0,0.174877882003784,2.99156379699707,0.0,2.25,-0.0811988413333893,0.0,1.89384686946869,0.0,0.479999989271164,-0.00624010059982538,1.68252193927765,0.0,88.0100021362305,86.3492736816406,1.0,0.0,0.444444447755814,0.0,0.0,88.6049194335938,0.577350258827209,0.0,0.0,8.0,0.0,0.0,39.8453102111816,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.554737865924835,0.40824830532074,9.22999954223633,1.19574868679047,0.0,0.0833333358168602,0.117851130664349,6.70921325683594,0.0,3.60378956794739,0.0,125.0,0.0,2.3408739566803,0.0,0.0,1.53909397125244,0.0277777779847383,2.0,48.0,0.0309820845723152,0.928285896778107,1.0,11.7744693756104,0.554412066936493,0.125,11.6641836166382,0.0,3.32753610610962,0.333333343267441,1.09204828739166,0.264534413814545,13.6641836166382,0.0,12.6641836166382,0.120558328926563,0.0,0.350732952356339,1.0,0.185892507433891,8.33209228515625,0.153706252574921,8.10444831848145,0.374536633491516,9.09090900421143,-0.0876566246151924,0.0,5.36370325088501,0.313606858253479,4.79289960861206,0.00070808210875839,4.08367490768433,0.0,419.010009765625,554.048706054688,1.0,0.0108065456151962,2.84444451332092,0.0,0.0,590.002868652344,3.24060010910034,4.0,0.0090069193392992,170.0,1.0,6.0,703.515502929688,2.33665585517883,0.0,6.67872285842896,1.0,0.0,606.690673828125,1.69104409217834,0.925812005996704,7.00378656387329,0.0,12.0,366.12939453125,0.0,0.971404492855072,1.17459428310394
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.125,0.0,24.0599994659424,0.0,2.0,0.0,0.0,4.98312759399414,0.0,2.59010004997253,0.0,74.0,0.0,1.33915197849274,0.0,0.0,0.617799282073975,0.0,0.0,26.0,0.0,0.288675129413605,0.0,8.7199764251709,0.143728733062744,0.142857149243355,7.69235849380493,0.0,2.87443280220032,0.0,0.0,0.0589255653321743,6.66474103927612,0.0,5.66474103927612,0.020833333954215,0.0,0.0,0.0,0.0,4.33237028121948,0.0685958787798882,6.24264049530029,0.0,8.0,-0.0197550412267447,0.0,3.91421365737915,0.0,7.0,-0.0336322151124477,2.41421365737915,0.0,305.019989013672,316.651092529297,2.0,0.0206244084984064,7.19999980926514,0.0,0.0,289.031097412109,1.45710682868958,0.0,-0.000704553385730833,84.0,2.0,2.0,248.070816040039,0.853553414344788,0.0,2.40685200691223,0.0,0.0,201.115905761719,0.478553384542465,0.0,0.0,2.0,5.0,155.079208374023,0.0,0.25,0.0
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,12.910831451416,4.60733795166016,230.119995117188,54.562313079834,0.0,0.642288684844971,2.13546872138977,21.8295040130615,0.111111111938953,13.2279529571533,2.36510252952576,912.0,0.111111111938953,12.1824855804443,8.0,4.0,10.8157520294189,0.451509565114975,10.0,270.0,1.11588370800018,9.58610534667969,2.0,51.293628692627,7.93441390991211,0.0769230797886848,52.9851036071777,0.0,0.81649661064148,0.0,8.06217384338379,6.32856273651123,93.9702072143555,0.63245552778244,135.940414428711,4.88855934143066,0.0,6.40156602859497,0.0,2.38955235481262,163.77799987793,1.00753128528595,30.2706203460693,11.7946004867554,29.4052486419678,-0.159582078456879,0.925324499607086,19.6919651031494,18.5774345397949,8.86965942382812,0.231018707156181,20.2949256896973,0.0,3319.1201171875,4321.94287109375,0.0,-0.233334645628929,2.84879469871521,0.0,0.0,5872.71142578125,20.1613636016846,2.0,-0.736496984958649,4445.0,0.0,12.0,10456.1826171875,20.3882141113281,0.0,0.0833333358168602,2.0,4.0,13603.2099609375,18.4646472930908,13.9765596389771,9.4207944869995,2.0,120.0,13409.1220703125,8.0,15.5216073989868,29.6477756500244
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,1.07958698272705,1.5618349313736,145.240005493164,2.83771562576294,1.0,0.0833333358168602,0.107038088142872,10.4836664199829,0.0,5.73145961761475,0.402368932962418,401.0,0.0,4.00574350357056,3.0,0.0,2.44205474853516,0.0277777779847383,2.0,92.0,0.0277777779847383,1.28039717674255,0.0,24.9523086547852,0.785942196846008,0.0,22.5190029144287,0.0,0.0,3.29293704032898,0.0,0.372565031051636,30.9261608123779,0.0,30.1483383178711,0.162169173359871,0.0,0.690913677215576,0.0,0.453576654195786,22.6538467407227,0.549073815345764,15.1209554672241,0.537046194076538,18.0499992370605,-0.234708294272423,0.0367310903966427,9.39675426483154,0.477456748485565,9.1065092086792,-0.0541021227836609,8.50599575042725,1.0,845.080017089844,952.529174804688,2.0,0.100199893116951,7.02551031112671,0.0,0.0,1039.95324707031,6.15481376647949,4.0,-0.0490061044692993,1016.0,3.0,5.0,1284.10571289062,3.68887424468994,0.0,4.55989694595337,3.0,2.0,1191.13391113281,2.86733555793762,3.0888078212738,10.774712562561,0.0,25.0,919.722351074219,3.0,1.97916865348816,2.55660510063171
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,1.83991479873657,1.66637456417084,46.5299987792969,9.03979682922363,0.0,0.16666667163372,0.25,12.8574056625366,0.096225045621395,7.1542649269104,0.733301997184753,320.0,0.0,5.31753778457642,1.0,3.0,3.59878826141357,0.0555555559694767,4.0,106.0,0.0907718539237976,2.27206492424011,1.0,38.7489128112793,1.59427058696747,0.0,27.2318420410156,0.0,1.70922160148621,2.78208088874817,0.91774445772171,0.945567429065704,41.5739707946777,0.25,47.3447151184082,0.489224970340729,2.0,1.5047060251236,1.0,0.816502928733826,41.5527610778809,0.443100184202194,15.4578189849854,1.81020605564117,17.3553714752197,-0.200362741947174,0.145252838730812,9.97941780090332,2.07993912696838,7.51300716400146,-0.0621210336685181,8.96933937072754,0.0,876.049987792969,1450.49975585938,1.0,0.107853390276432,3.85484838485718,0.0,0.81649661064148,1688.53015136719,7.57453918457031,8.0,0.00990252196788788,876.0,1.0,0.0,2362.88891601562,5.64626455307007,0.0,9.9319200515747,10.0,1.0,2526.18823242188,4.34582042694092,4.3791937828064,15.5791988372803,2.0,35.0,2229.13525390625,1.0,2.89583516120911,6.63413238525391
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,1.38600671291351,1.32092034816742,0.0,7.59777164459229,0.0,0.12359693646431,0.374108165502548,12.0562181472778,0.0,6.48943424224854,0.595967054367065,220.0,0.0,5.27258253097534,0.0,0.0,4.38945341110229,0.0448895953595638,7.0,88.0,0.147867605090141,2.48529291152954,0.0,55.5637664794922,1.57658743858337,0.0,27.7586860656738,0.0,0.0,9.33325862884521,0.0,0.923287570476532,45.5173721313477,0.0,75.5591125488281,0.493792295455933,5.0,2.45212435722351,0.0,0.89687442779541,51.1818656921387,0.142714470624924,12.5769853591919,2.89048099517822,13.4320983886719,-0.0231912191957235,0.368599057197571,8.01974487304688,3.57990097999573,5.32544374465942,-0.0690544322133064,7.36788129806519,0.0,257.049987792969,1508.69165039062,0.0,0.0268668755888939,2.55999994277954,0.0,0.0,1767.8701171875,6.67738246917725,5.0,0.0075004892423749,484.0,0.0,10.0,2472.03686523438,4.72052145004272,0.0,3.83851957321167,0.0,0.0,2520.91015625,3.54300498962402,3.80681467056274,12.614465713501,0.0,29.0,1869.2861328125,0.0,2.27921915054321,5.32990312576294
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,21.9400005340576,0.0,1.0,0.0,0.0,1.91421353816986,0.0,1.20710682868958,0.0,6.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,3.35998797416687,0.0,0.0,3.33237051963806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0693461298942566,2.12132024765015,0.0,1.33333337306976,-0.0346730649471283,0.0,1.5,0.0,0.222222223877907,0.0,1.06066012382507,0.0,58.0099983215332,61.0993919372559,1.0,0.0,0.0,0.0,0.0,61.0619506835938,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.28859400749207,0.0,1.5653373003006,0.0,14.0,0.0,0.711297810077667,0.0,0.0,0.377964466810226,0.0,0.0,10.0,0.0,0.0,1.0,11.7127532958984,0.0,0.0,4.95173740386963,0.0,1.41421353816986,0.0,0.0,0.0,3.95173740386963,0.0,2.95173740386963,0.0,1.0,0.0,0.0,0.0,0.0,0.0276564415544271,3.41421365737915,0.0,4.0,-0.0138107100501657,0.0,1.91421353816986,0.0,3.0,0.00408624671399593,1.0,0.0,52.0099983215332,132.309539794922,0.0,-0.00410375744104385,4.0,0.0,0.0,104.512870788574,0.5,0.0,0.0,10.0,1.0,1.0,64.7328414916992,0.0,0.0,1.0,0.0,0.0,26.2923774719238,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,0.40824830532074,17.0699996948242,0.0,0.0,0.0,0.0,3.69684219360352,0.0,1.80103957653046,0.0,19.0,0.0,1.50203418731689,0.0,0.0,0.290386110544205,0.0,0.0,16.0,0.0,0.0,1.0,13.4872226715088,0.0,0.0,6.28382921218872,0.0,0.5,0.0,1.0,0.0,8.23556709289551,0.0,5.26407766342163,0.0,1.0,0.154303357005119,0.0,0.377964466810226,0.0,0.191449820995331,4.28445720672607,0.0,5.0,-0.0466516055166721,0.0,2.27005553245544,0.0,2.25,-0.0834010913968086,1.80209517478943,0.0,61.0200004577637,154.627593994141,0.0,0.0343277901411057,4.0,0.0,0.0,138.114364624023,0.81649661064148,0.0,0.0,18.0,1.0,0.0,115.358932495117,0.0,0.0,0.0,1.0,1.0,39.6669006347656,0.0,0.40824830532074,1.0,1.0,2.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.144337564706802,0.20412415266037,32.6699981689453,0.492799282073975,0.0,0.102062076330185,0.0721687823534012,4.83820915222168,0.0,3.01502966880798,0.0,60.0,0.0,2.09597301483154,0.0,0.0,1.44792556762695,0.079056940972805,0.0,34.0,0.0353553406894207,0.95886468887329,0.0,9.49444484710693,0.632076680660248,0.0,9.24582481384277,0.0,0.0,0.0,0.0,0.111535504460335,10.218207359314,0.0,8.16273975372314,0.0288675129413605,,0.182246178388596,0.0,0.100000001490116,3.83036923408508,0.0583950057625771,5.81999111175537,0.207735031843185,6.125,-0.0322024784982204,0.0,3.9318516254425,0.182246178388596,3.11111116409302,0.0296408515423536,2.91228413581848,1.0,268.029998779297,311.324554443359,5.0,-0.0211913622915745,1.79999995231628,1.0,0.0,327.308410644531,2.30209517478943,0.0,-0.00503975944593549,64.0,0.0,0.0,366.583984375,1.59538793563843,1.0,6.08364343643188,3.0,1.0,248.194778442383,1.10517168045044,0.492799282073975,0.0,2.0,7.0,75.7559509277344,0.0,0.348461717367172,0.594861328601837
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,1.02923774719238,50.9300003051758,4.25974035263062,0.0,0.70710676908493,2.00969266891479,8.15066719055176,0.096225045621395,6.84053421020508,0.644337594509125,86.0,0.0,7.56757068634033,0.0,0.0,7.19453144073486,1.13841998577118,0.0,68.0,3.33132171630859,5.42447853088379,0.0,23.8581314086914,2.27683997154236,0.0,25.9042739868164,0.0,0.0,0.0,0.0,0.804984450340271,28.8933944702148,0.0,30.0129337310791,0.0,0.0,5.20491981506348,0.0,2.00590062141418,12.0,0.229506134986877,7.47469139099121,6.78556060791016,6.50887584686279,-0.193208903074265,1.16590058803558,5.31551504135132,7.15731143951416,1.83673465251923,0.241666406393051,5.18884658813477,0.0,515.049987792969,640.454650878906,3.0,-0.274789959192276,0.87791496515274,3.0,0.0,812.268615722656,3.50498390197754,0.0,0.111579388380051,139.0,0.0,0.0,825.699401855469,2.86602544784546,0.0,4.94815444946289,0.0,0.0,937.596557617188,1.41421353816986,2.75547456741333,0.0,6.0,18.0,512.161071777344,0.0,0.5,3.98138046264648
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,1.6918751001358,2.16528463363647,46.5299987792969,4.33742761611938,0.0,0.16666667163372,0.23848395049572,12.7235126495361,0.20412415266037,6.9837646484375,0.780256748199463,432.0,0.0,5.7443904876709,1.0,4.0,3.49818754196167,0.0555555559694767,4.0,106.0,0.0789166688919067,1.88724064826965,2.0,31.0361614227295,1.39911377429962,0.5,25.2801055908203,0.0,2.75254082679749,2.29345321655273,1.82585322856903,0.789021730422974,37.6704940795898,2.0,37.4449653625488,0.408807784318924,1.0,1.57439541816711,1.0,1.17739188671112,24.2801055908203,0.410672515630722,15.4578189849854,1.28462183475494,17.3553714752197,-0.180446445941925,0.110689125955105,9.8818473815918,1.2650591135025,7.51300716400146,-0.13757860660553,9.48271465301514,0.0,1101.0400390625,1295.54296875,1.0,0.169727668166161,5.0,0.0,0.666666686534882,1467.13244628906,7.37846374511719,8.0,-0.0448727980256081,1078.0,1.0,0.0,1958.09606933594,4.57038688659668,0.0,11.8021793365479,9.0,1.0,1828.62280273438,3.88450193405151,4.49806642532349,15.3864774703979,3.0,30.0,1377.72412109375,1.0,2.61650419235229,3.94917154312134
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.41835045814514,0.0,1.06290197372437,0.0,6.0,0.0,0.462910056114197,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,3.95173740386963,0.0,1.0,0.0,0.0,0.0,2.95173740386963,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0278811901807785,2.70710682868958,0.0,3.0,-0.0112892696633935,0.0,1.41421353816986,0.0,2.0,-0.00265132472850382,0.70710676908493,0.0,19.0100002288818,81.0053176879883,0.0,0.0,0.0,0.0,0.0,56.6020469665527,0.0,0.0,0.0,4.0,2.0,0.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.84100031852722,0.0,1.50889050960541,0.0,6.0,0.0,0.801783740520477,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,1.0,10.7127532958984,0.0,0.0,3.95173740386963,0.0,1.0,0.0,0.0,0.0,2.95173740386963,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0441656224429607,2.70710682868958,0.0,3.0,-0.01770244166255,0.0,1.41421353816986,0.0,2.0,-0.00438037049025297,0.70710676908493,0.0,43.0099983215332,78.7444686889648,1.0,0.0,0.0,0.0,0.0,55.1310768127441,0.0,0.0,0.0,4.0,0.0,0.0,22.3772716522217,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.67106771469116,0.0,2.09583687782288,0.0,6.0,0.0,1.38873016834259,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,1.0,46.2580909729004,0.0,0.0,7.65267562866211,0.0,1.0,0.0,0.0,0.0,6.65267562866211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0293095912784338,2.70710682868958,0.0,3.0,-0.0118375355377793,0.0,1.41421353816986,0.0,2.0,-0.00281726010143757,0.70710676908493,0.0,43.0099983215332,111.527198791504,1.0,0.0,0.0,0.0,0.0,78.1987609863281,0.0,0.0,0.0,4.0,0.0,0.0,31.3256549835205,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0
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%2B1,1.31580328941345,1.15082406997681,,4.20879936218262,1.0,0.334369868040085,0.334931492805481,9.2055549621582,0.0,5.3290376663208,0.164266422390938,250.0,0.0304290316998959,3.93136715888977,2.0,0.0,2.61842560768127,0.0887164399027824,1.0,84.0,0.0786565616726875,1.76062476634979,0.0,20.4033718109131,1.08660686016083,0.0,20.4082851409912,0.25,0.0,2.24957680702209,0.0,0.503806471824646,28.0409736633301,0.0,24.4324111938477,0.28986594080925,0.0,0.805393815040588,1.0,0.454462468624115,22.5710258483887,0.340355277061462,12.2507123947144,1.00985062122345,13.4320983886719,-0.151437699794769,0.0565128102898598,8.16470336914062,1.01169955730438,6.25,0.0203722715377808,7.34785556793213,0.0,817.059997558594,931.722351074219,2.0,-0.00092504604253918,3.72889423370361,1.0,0.63245552778244,1060.87170410156,5.43359756469727,5.0,-0.124864645302296,537.0,1.0,5.0,1400.87219238281,4.48246288299561,1.0,8.1850233078003,2.0,0.0,1223.33764648438,3.52555847167969,2.04312229156494,8.36483192443848,2.0,21.0,1039.58410644531,1.0,1.85798621177673,3.19735455513
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.577350258827209,26.0200004577637,1.02022004127502,0.0,0.0833333358168602,0.16666667163372,4.88675117492676,0.0,2.61004233360291,0.0,54.0,0.0,1.91413795948029,0.0,0.0,1.04212951660156,0.0277777779847383,2.0,36.0,0.0438152849674225,0.670121014118195,1.0,8.35998821258545,0.318447262048721,0.0,8.16618537902832,0.0,1.51967132091522,0.5,1.15470051765442,0.115408346056938,10.3323707580566,0.0,7.33237028121948,0.0,0.0,0.28322646021843,0.0,0.262891709804535,3.33237051963806,0.0166525710374117,5.98312759399414,0.335636228322983,6.125,-0.00609220378100872,0.0,3.78769373893738,0.258594483137131,2.51999998092651,-0.00359802762977779,3.37694931030273,0.0,233.009994506836,383.967620849609,0.0,0.00362551980651915,1.79999995231628,0.0,0.0,405.953918457031,2.19858479499817,4.0,-0.00226157368160784,61.0,0.0,5.0,482.301971435547,1.73736357688904,0.0,3.53277564048767,0.0,0.0,325.175811767578,0.971404492855072,0.741581618785858,5.11154460906982,1.0,7.0,112.933876037598,0.0,0.451184451580048,1.09341299533844
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,4.55224370956421,0.0,2.44203591346741,0.0,19.0,0.0,1.98872208595276,0.0,0.0,0.98780071735382,0.0,0.0,16.0,0.0,0.0,1.0,20.4255065917969,0.0,0.0,7.90347480773926,0.0,0.5,0.0,1.0,0.0,9.85521221160889,0.0,11.6644906997681,0.0,2.0,0.524890661239624,0.0,0.462910056114197,0.0,0.0941488593816757,4.28445720672607,0.0,5.0,-0.0215894691646099,0.0,2.27005553245544,0.0,2.25,-0.0465281717479229,1.80209517478943,0.0,80.0199966430664,218.053359985352,1.0,0.0210432112216949,4.0,0.0,0.0,194.4990234375,0.81649661064148,0.0,0.0,18.0,0.0,0.0,164.844085693359,0.0,0.0,0.0,1.0,0.0,63.4055480957031,0.0,0.40824830532074,1.0,2.0,2.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.06531405448914,0.98559856414795,61.2700004577637,2.76322031021118,0.0,0.16666667163372,0.284517794847488,8.1817512512207,0.0,4.62833309173584,0.0,240.0,0.0,3.24013328552246,0.0,0.0,1.99590170383453,0.0555555559694767,4.0,74.0,0.054755475372076,1.20782077312469,0.0,16.4944458007812,0.82675552368164,0.0,16.9965553283691,0.0,0.0,1.53261888027191,0.0,0.312006711959839,22.9931087493896,0.0,19.9931087493896,0.158763229846954,0.0,0.447398453950882,1.0,0.328532844781876,12.9965543746948,0.147786676883698,10.6733617782593,0.456324309110641,11.484375,-0.058946006000042,0.0,7.23718357086182,0.496450453996658,5.36507940292358,-0.0125560788437724,6.48749780654907,0.0,574.030029296875,824.628967285156,0.0,-0.00412372127175331,3.5,0.0,0.0,916.785034179688,4.93752384185791,8.0,-0.0540310516953468,404.0,0.0,12.0,1170.47814941406,3.60103964805603,0.0,8.69190216064453,0.0,0.0,1003.67889404297,3.21497464179993,1.62954914569855,12.3619976043701,0.0,18.0,689.641540527344,0.0,1.65425360202789,1.96420383453369
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.144337564706802,0.20412415266037,17.0699996948242,0.492799282073975,,0.102062076330185,0.0721687823534012,4.37234973907471,0.0,2.43506097793579,0.0,60.0,0.0,1.5285347700119,,0.0,0.935655236244202,0.0320750139653683,1.0,34.0,0.0185185186564922,0.531606316566467,0.0,8.77446937561035,0.301961034536362,0.0,8.33209228515625,0.0,0.0,0.0,0.0,0.0632261782884598,9.33209228515625,0.0,7.66418409347534,0.0151203069835901,,0.150394827127457,,0.096225045621395,3.66418385505676,0.137378633022308,5.81999111175537,0.14158596098423,6.125,-0.0562431924045086,0.0,3.9318516254425,0.100263215601444,3.11111116409302,-0.0104927495121956,2.91228413581848,,140.009994506836,330.808288574219,0.0,-0.00188819470349699,1.79999995231628,,0.0,348.501861572266,2.30209517478943,5.0,-6.42385784885846e-05,64.0,1.0,5.0,390.894561767578,1.59538793563843,0.0,7.73231601715088,0.0,,269.435028076172,1.10517168045044,0.492799282073975,3.96540641784668,0.0,7.0,87.0330123901367,0.0,0.348461717367172,0.594861328601837
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,1.09735727310181,2.72565174102783,0.0,30.7532939910889,0.0,0.592065513134003,2.1923816204071,14.84716796875,0.352670907974243,8.40200519561768,2.76735877990723,166.0,0.0729166641831398,8.62400817871094,0.0,2.0,9.730149269104,0.590085685253143,0.0,108.0,2.27311015129089,7.54607057571411,0.0,79.7020263671875,4.97209644317627,0.0,34.613899230957,0.0,0.666666686534882,1.65096366405487,1.31037068367004,2.70948314666748,73.9405517578125,1.63299322128296,159.589660644531,1.09570550918579,8.0,10.8987169265747,0.0,2.90192461013794,155.065765380859,0.390820860862732,14.1462640762329,20.5641345977783,14.4099721908569,-0.0220521669834852,3.15329337120056,8.09140491485596,33.6108856201172,3.55265307426453,-0.0826779454946518,8.27232646942139,0.0,423.079986572266,2494.16967773438,2.0,-0.167060121893883,1.03198063373566,0.0,0.0,3260.67407226562,9.27611351013184,0.0,-0.0659949108958244,453.0,1.0,0.0,5771.8095703125,7.34913206100464,0.0,0.5,3.0,0.0,6208.05517578125,4.77207469940186,10.0675249099731,2.0800838470459,2.0,49.0,3377.541015625,1.0,2.62109088897705,19.2049903869629
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.0,0.288675129413605,32.5900001525879,0.0,0.0,0.0,0.0,4.10153388977051,0.0,1.98426699638367,0.0,29.0,0.0,1.18882751464844,1.0,0.0,0.682377934455872,0.0,0.0,20.0,0.0,0.0707106813788414,2.0,7.13445711135864,0.0,0.333333343267441,5.719651222229,0.0,1.41421353816986,0.0,1.41421353816986,0.0,5.66446256637573,0.0,4.8303689956665,0.0,0.0,0.228824555873871,0.0,0.15811388194561,1.33209192752838,0.0238622296601534,4.99156379699707,0.0707106813788414,6.0,0.00603731954470277,0.0,2.80806040763855,0.0,3.20000004768372,-0.0113967172801495,1.92166829109192,1.0,166.020004272461,184.655426025391,1.0,-0.00616778479889035,3.0,0.0,0.0,168.299468994141,1.39384686946869,0.0,-0.000403932470362633,31.0,0.0,1.0,157.388046264648,0.288675129413605,0.0,0.0,1.0,0.0,99.636474609375,0.0,0.577350258827209,1.0,2.0,4.0,19.2929401397705,1.0,0.0,0.288675129413605
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.260491460561752,0.78147441148758,84.8099975585938,2.10376572608948,0.0,0.0680413842201233,0.184195280075073,7.17484521865845,0.0,3.92686486244202,0.0,103.0,0.0,2.66748070716858,1.0,0.0,1.46000862121582,0.0144337564706802,3.0,50.0,0.0360260978341103,1.08458745479584,1.0,18.6221981048584,0.531938850879669,0.0,13.666618347168,0.0,1.5,1.5,0.711378633975983,0.323128581047058,19.9710292816162,0.0,16.5023097991943,0.0703119933605194,0.0,0.347735911607742,0.0,0.283186197280884,17.113899230957,0.214425042271614,8.26758480072021,0.562226474285126,9.09090900421143,-0.158298835158348,0.0,5.21954536437988,0.506179809570312,4.13265323638916,0.106770150363445,4.57215070724487,0.0,331.040008544922,607.968994140625,2.0,-0.0777667835354805,2.84444451332092,0.0,0.0,654.817016601562,2.9730658531189,1.0,0.0244564302265644,158.0,1.0,2.0,804.480102539062,2.75758361816406,0.0,1.65096366405487,2.0,0.0,685.703125,1.56730246543884,1.04670643806458,4.24583578109741,1.0,12.0,479.592437744141,0.0,1.09929239749908,2.01430463790894
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,1.39893853664398,1.5391491651535,54.5699996948242,3.84908771514893,0.0,0.0,0.0,20.64280128479,0.176776692271233,12.8788938522339,0.0,588.0,0.0,9.0019006729126,0.0,3.0,6.38438177108765,0.0,0.0,122.0,0.0,3.74768924713135,6.0,37.748291015625,2.65587759017944,1.4439857006073,38.7372817993164,0.0,13.7463846206665,0.5,2.95388913154602,1.55447995662689,43.3796081542969,0.0,45.7178993225098,0.656019508838654,0.0,1.58600425720215,3.0,0.795037984848022,50.454418182373,0.549830913543701,21.9599723815918,1.67810106277466,29.0,-0.580230355262756,0.0,13.9775352478027,1.647620677948,18.7438011169434,0.586362659931183,10.6761922836304,0.0,5429.0498046875,1430.32177734375,15.0,-0.315349072217941,14.6049385070801,0.0,1.5,1483.76110839844,8.09824562072754,0.0,0.00892642792314291,2560.0,0.0,0.0,1694.02905273438,5.16891288757324,0.0,18.7768611907959,12.0,1.0,1778.60876464844,4.03932762145996,2.914057970047,10.8426628112793,9.0,36.0,1780.41394042969,0.0,2.89155602455139,3.53894805908203
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.16666667163372,0.696923434734344,26.2999992370605,0.747890949249268,0.0,0.0,0.0,6.59251737594604,0.0,3.42992234230042,0.0,96.0,0.0,2.5696587562561,0.0,1.0,0.937087059020996,0.0,0.0,38.0,0.0,0.544130742549896,2.0,11.5489377975464,0.217594742774963,0.650697648525238,9.99627590179443,0.0,2.80534768104553,0.5,2.44948983192444,0.0920976400375366,11.7707452774048,0.0,9.32836818695068,0.0481125228106976,0.0,0.279811501502991,1.0,0.467173844575882,9.66045951843262,0.273057341575623,7.98312759399414,0.282820582389832,10.0,-0.176942571997643,0.0,4.66390228271484,0.171958014369011,5.76000022888184,0.0732554718852043,3.87694931030273,0.0,439.019989013672,383.222290039062,2.0,-0.0329196527600288,7.0,0.0,0.5,372.921264648438,1.9242502450943,0.0,-0.000557592196855694,142.0,2.0,1.0,387.230529785156,1.47517478466034,0.0,1.31037068367004,1.0,1.0,304.986999511719,0.667497277259827,0.606493055820465,2.70160007476807,3.0,8.0,274.275939941406,1.0,0.25,0.997890949249268
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InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,0.20412415266037,63.9300003051758,0.61237245798111,0.0,0.0,0.0,6.03149509429932,0.0,3.39736652374268,0.0,81.0,0.0,2.01246118545532,3.0,0.0,1.24868333339691,0.0,0.0,36.0,0.0,0.759674251079559,0.0,12.6833953857422,0.300000011920929,0.0,10.4948320388794,0.0,0.0,0.0,0.0,0.0670820400118828,10.4948320388794,0.0,10.6603984832764,0.0,0.0,0.335410207509995,0.0,0.15811388194561,10.9925518035889,0.370013624429703,7.81999111175537,0.387170821428299,10.0,-0.152977347373962,0.0,4.84606504440308,0.212132036685944,7.11111116409302,-0.195289552211761,3.23205089569092,0.0,486.040008544922,378.407745361328,6.0,0.304942548274994,5.53086423873901,1.0,0.0,378.282928466797,2.09077024459839,0.0,-0.023338770493865,138.0,0.0,0.0,390.242950439453,1.65775752067566,0.0,6.37712240219116,0.0,0.0,356.142578125,0.866025388240814,0.433012694120407,0.0,6.0,9.0,281.16796875,0.0,0.433012694120407,0.739198923110962
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,5.50446224212646,0.0,3.18091773986816,0.0,54.0,0.0,1.74626588821411,0.0,0.0,0.751585185527802,0.0,0.0,22.0,0.0,0.429388910531998,0.0,23.1999759674072,0.231455028057098,0.0,10.5676584243774,0.0,0.0,0.0,0.0,0.131222665309906,9.56765842437744,0.0,9.86397171020508,0.0,2.0,0.0,1.0,0.0,6.90347480773926,0.281933844089508,5.5355339050293,0.0,7.0,-0.113645315170288,0.0,3.41421365737915,0.0,6.0,-0.139849036931992,2.06066012382507,0.0,154.029998779297,262.127777099609,4.0,0.164972424507141,6.0,0.0,0.0,234.059600830078,1.20710682868958,0.0,-0.0253576152026653,56.0,0.0,0.0,190.143432617188,0.676776707172394,0.0,2.94168281555176,0.0,0.0,148.850158691406,0.353553384542465,0.0,0.0,4.0,4.0,109.739952087402,0.0,0.176776692271233,0.0
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,0.40824830532074,53.310001373291,0.0,0.0,0.0,0.0,2.85546183586121,0.0,1.08597922325134,0.0,19.0,0.0,0.509276688098907,1.0,0.0,0.193349167704582,0.0,0.0,16.0,0.0,0.0,1.0,6.90892601013184,0.0,0.0,5.16246128082275,0.0,0.0,0.0,0.5,0.0,5.88140106201172,0.0,2.49827718734741,0.0,0.0,0.0456435456871986,1.0,0.0456435456871986,0.0,0.259615421295166,4.28445720672607,0.0,5.0,-0.229266658425331,0.0,2.27005553245544,0.0,2.25,0.142307981848717,1.80209517478943,0.0,61.0299987792969,93.8053283691406,0.0,-0.0428490415215492,4.0,0.0,0.5,81.2131805419922,0.81649661064148,0.0,0.0,18.0,0.0,0.0,72.0409851074219,0.0,0.0,0.0,0.0,0.0,31.8128147125244,0.0,0.40824830532074,0.0,0.0,2.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.19245009124279,0.788675129413605,34.1399993896484,1.49826681613922,0.0,0.0833333358168602,0.131445854902267,5.70700454711914,0.0,2.97706913948059,0.16666667163372,88.0,0.0,2.16996240615845,0.0,0.0,1.28942108154297,0.0277777779847383,2.0,46.0,0.043919637799263,0.688795149326324,0.0,19.6216793060303,0.464182257652283,0.0,13.2248544692993,0.0,0.0,0.333333343267441,0.0,0.191982254385948,18.6744976043701,0.0,16.5642127990723,0.0202860198915005,1.0,0.408175408840179,0.0,0.300785630941391,9.44629096984863,0.082793116569519,7.56047773361206,0.335099399089813,8.10000038146973,-0.00583294266834855,0.0124225998297334,4.69837713241577,0.335171967744827,3.40828394889832,-0.0110231041908264,4.26396894454956,0.0,106.040000915527,437.894836425781,0.0,-0.00359321758151054,2.28571438789368,0.0,0.0,476.984619140625,3.00332260131836,4.0,-0.0235103368759155,120.0,0.0,6.0,582.19140625,1.95252978801727,0.0,3.30192732810974,0.0,2.0,446.965545654297,1.44913530349731,1.44868838787079,5.65685415267944,0.0,11.0,198.562622070312,0.0,0.919957399368286,1.40419375896454
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,2.09917163848877,1.23125290870667,65.1800003051758,9.75944805145264,0.0,0.467015862464905,0.541706025600433,10.0623569488525,0.0680413842201233,5.91300821304321,0.566635370254517,250.0,0.025000000372529,4.28967475891113,2.0,1.0,3.18034100532532,0.111510708928108,2.0,102.0,0.0945532098412514,2.31329822540283,0.0,21.268913269043,1.50150609016418,0.0,22.3289241790771,0.0,0.0,2.62074136734009,0.0,0.722434997558594,33.017219543457,0.0,35.2110366821289,0.418590992689133,0.0,1.21802508831024,0.0,0.4915931224823,37.0965042114258,0.301696985960007,13.2946825027466,1.87801253795624,13.9591836929321,-0.235018447041512,0.151062950491905,9.23201751708984,2.08670425415039,5.78000020980835,0.134829267859459,8.22828578948975,2.0,747.039978027344,1329.27807617188,0.0,-0.0747206136584282,2.49215793609619,0.0,0.0,1602.69787597656,7.10593748092651,10.0,0.0228452831506729,617.0,1.0,10.0,2346.9404296875,6.46253728866577,0.0,13.9952611923218,0.0,0.0,2416.79931640625,5.09084510803223,3.46419262886047,12.3981561660767,0.0,32.0,2171.73168945312,2.0,2.90990948677063,6.82648849487305
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.00923633575439,0.743570029735565,52.0400009155273,4.32624292373657,0.0,0.136082768440247,0.310875236988068,6.61880207061768,0.0,3.81538414955139,0.248005643486977,108.0,0.0,2.78960061073303,0.0,0.0,1.98952960968018,0.0481125228106976,2.0,62.0,0.0796118155121803,1.35858237743378,0.0,12.7199764251709,0.871011316776276,0.0,13.3323707580566,0.0,0.0,3.96540641784668,0.0,0.386894524097443,18.6647415161133,0.0,18.9971122741699,0.200391709804535,0.0,0.681285560131073,0.0,0.311004221439362,12.9971113204956,0.030766174197197,8.55204200744629,0.897791862487793,8.59171581268311,-0.00985705945640802,0.0689458549022675,5.7876935005188,1.00145995616913,3.3950617313385,-0.00288031622767448,5.14408445358276,0.0,397.019989013672,763.947143554688,0.0,0.00240391958504915,1.5625,0.0,0.0,884.426574707031,4.40559387207031,6.0,-0.012502770870924,176.0,0.0,8.0,1210.79284667969,3.62037038803101,0.0,6.12046384811401,0.0,0.0,1122.134765625,2.80134654045105,1.94548285007477,11.106315612793,0.0,18.0,653.528442382812,0.0,1.53337299823761,3.09814167022705
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,1.37520980834961,1.03745746612549,144.710006713867,3.48097133636475,1.0,0.287457466125488,0.474854648113251,9.04774475097656,0.0,5.20305967330933,0.25,292.0,0.113077633082867,3.64736795425415,1.0,0.0,2.49326467514038,0.111281804740429,4.0,84.0,0.113859154284,1.73439431190491,0.0,27.6655807495117,0.934232831001282,0.0,24.6336917877197,0.0,0.0,2.52506470680237,0.0,0.554020643234253,34.6294898986816,0.0,28.6263103485107,0.299924612045288,0.0,0.644113481044769,0.0,0.35037836432457,28.0518188476562,0.490651518106461,12.2507123947144,0.842595636844635,13.4320983886719,-0.26998382806778,0.0239986199885607,8.20270824432373,0.737662374973297,6.25,-0.0687616541981697,7.15861511230469,1.0,304.089996337891,940.749633789062,0.0,0.266496360301971,3.48444437980652,0.0,0.721124768257141,1084.03588867188,5.67093706130981,3.0,-0.261955767869949,578.0,0.0,0.0,1453.76782226562,4.38314771652222,0.458566069602966,1.55034387111664,4.0,2.0,1123.6640625,3.01582217216492,2.32489705085754,6.06319618225098,2.0,20.0,1042.0419921875,0.0,2.28707909584045,3.03617382049561
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,1.06531405448914,1.56294882297516,,4.2277512550354,0.0,0.136082768440247,0.368390560150146,10.4495258331299,0.0,6.06146907806396,0.0,328.0,0.0,4.61840295791626,2.0,0.0,2.9039888381958,0.0500000007450581,0.0,94.0,0.0781284347176552,2.15783953666687,0.0,23.5378284454346,1.25642240047455,0.0,22.9902210235596,0.0,0.0,1.19055080413818,0.0,0.727217972278595,32.2040863037109,0.0,28.5945777893066,0.359160959720612,0.0,0.796075522899628,0.0,0.586748540401459,25.8980331420898,0.753251075744629,13.8280630111694,1.12242066860199,15.3900003433228,-0.441086739301682,0.0,9.02487754821777,1.01459801197052,7.13580226898193,-0.143017560243607,8.4978551864624,2.0,954.080017089844,983.791687011719,7.0,0.321773022413254,5.11999988555908,2.0,0.0,1103.51428222656,5.77702951431274,0.0,0.0094056436792016,808.0,4.0,0.0,1424.59582519531,5.39387178421021,0.872871577739716,7.38071346282959,1.0,2.0,1278.39721679688,3.32986688613892,2.09341287612915,7.64750289916992,6.0,24.0,1029.44421386719,4.0,2.39103484153748,3.94405841827393
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.818795144557953,1.01474142074585,67.8399963378906,2.93088245391846,0.0,0.0680413842201233,0.164266422390938,8.31918334960938,0.0,4.39743566513062,0.117851130664349,182.0,0.0,2.81415867805481,1.0,0.0,1.58411419391632,0.0240562614053488,3.0,64.0,0.0344681032001972,1.07918167114258,2.0,16.268913269043,0.628866016864777,0.111111111938953,15.4948320388794,0.0,2.00593781471252,2.40685200691223,2.05947661399841,0.280694365501404,20.712760925293,0.0,19.2144832611084,0.139237225055695,0.0,0.435097366571426,1.0,0.316794484853745,16.8548202514648,0.29498416185379,10.5520420074463,0.557734251022339,12.0714282989502,-0.144952550530434,0.0196418557316065,6.63022899627686,0.544049918651581,5.77777767181396,-0.0213297419250011,5.83466577529907,1.0,602.039978027344,703.625732421875,1.0,0.0125794867053628,3.96000003814697,0.0,0.142857149243355,769.311462402344,3.91976571083069,3.0,-0.0158577356487513,328.0,1.0,6.0,978.442321777344,3.25076985359192,0.0,2.33481526374817,0.0,0.0,908.439636230469,2.28936100006104,1.60537827014923,7.18844223022461,3.0,17.0,700.105895996094,1.0,1.36763274669647,2.43320798873901
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0680413842201233,0.760079681873322,72.2699966430664,2.07593297958374,0.0,0.0680413842201233,0.20412415266037,4.83396482467651,0.0,2.53899097442627,0.16666667163372,67.0,0.0,1.81825315952301,1.0,0.0,1.05158722400665,0.0240562614053488,3.0,42.0,0.0385360643267632,0.572996973991394,0.0,10.4944448471069,0.32458508014679,0.0,9.66446208953857,0.0,0.0,1.65096366405487,0.0,0.0909610167145729,13.3289251327515,0.0,11.8823909759521,0.00621129991486669,0.0,0.342518478631973,0.0,0.244108095765114,5.02445030212402,0.09298737347126,6.85337114334106,0.306271016597748,7.11111116409302,-0.0189520716667175,0.0215165745466948,4.19837713241577,0.298112750053406,2.72222232818604,-0.0267242919653654,3.87279200553894,0.0,217.029998779297,417.245635986328,0.0,-0.000209629492019303,1.70414197444916,0.0,0.0,452.955139160156,2.86036610603333,3.0,-0.0197017807513475,84.0,0.0,6.0,567.394409179688,1.81676292419434,0.0,1.65096366405487,0.0,0.0,430.126800537109,1.33160018920898,1.47827804088593,5.85380077362061,0.0,10.0,150.62841796875,0.0,0.504473328590393,1.55802857875824
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.668470025062561,0.622008442878723,0.0,2.23966002464294,0.0,0.234708055853844,0.330230087041855,5.20286798477173,0.0,2.94723916053772,0.0833333358168602,86.0,0.0294627826660872,2.03756427764893,1.0,0.0,1.35615253448486,0.0580769516527653,3.0,52.0,0.058547168970108,0.885225236415863,0.0,12.3234071731567,0.499630033969879,0.0,12.6604595184326,0.0,0.0,1.65096366405487,0.0,0.21403905749321,17.7670211791992,0.0,12.9925518035889,0.0907282754778862,0.0,0.343271672725677,2.0,0.192386731505394,7.77074480056763,0.358482718467712,6.97469139099121,0.418364018201828,6.69421482086182,-0.242228090763092,0.0138888889923692,4.86017322540283,0.357420712709427,2.55999994277954,0.0846905708312988,4.36928701400757,0.0,199.029998779297,427.274810791016,1.0,-0.0559304244816303,1.24099719524384,0.0,0.447213590145111,490.998901367188,3.55187177658081,3.0,0.0349875167012215,108.0,0.0,6.0,658.041564941406,2.93724489212036,0.0,2.44948983192444,0.0,0.0,461.595001220703,2.07214522361755,1.29197371006012,6.89817905426025,0.0,11.0,220.76725769043,0.0,1.23621129989624,1.95425176620483
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.09054040908813,0.537457466125488,18.4599990844727,2.34669089317322,0.0,0.234708055853844,0.310301214456558,6.74721813201904,0.0,3.8936824798584,0.0833333358168602,140.0,0.0294627826660872,2.68041300773621,0.0,0.0,1.81702029705048,0.0580769516527653,3.0,60.0,0.0647992268204689,1.23458707332611,0.0,13.5489377975464,0.725934505462646,0.0,14.3283681869507,0.0,1.86186528205872,1.65096366405487,0.669432938098907,0.385899424552917,19.1028366088867,0.0,15.3283681869507,0.20709490776062,0.0,0.457979053258896,2.0,0.235702261328697,10.9962759017944,0.304060280323029,8.38890552520752,0.592117011547089,8.59171581268311,-0.235097572207451,0.0138888889923692,5.89817810058594,0.54393869638443,3.80622839927673,0.0804841443896294,4.91881608963013,0.0,397.019989013672,621.01220703125,2.0,0.0111519182100892,1.85950410366058,0.0,0.0,700.18017578125,4.09520864486694,3.0,-0.0127060227096081,197.0,1.0,6.0,916.058227539062,3.47019290924072,0.0,5.57554531097412,1.0,0.0,743.60791015625,2.41545534133911,1.32770919799805,8.83114051818848,0.0,14.0,491.456451416016,0.0,1.60457706451416,2.12406396865845
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.62145793437958,1.46423423290253,69.3899993896484,4.79465436935425,0.0,0.253436774015427,0.244929805397987,13.3237657546997,0.176776692271233,9.11863040924072,0.0833333358168602,122.0,0.0456435456871986,6.98641395568848,0.0,0.0,5.09321546554565,0.0735306888818741,3.0,56.0,0.0750136449933052,3.88431334495544,1.0,15.0433835983276,1.76038193702698,0.0,14.1034860610962,0.25,0.825481832027435,1.65096366405487,0.965489387512207,1.07954955101013,18.767578125,0.0,19.2107582092285,0.621914625167847,0.0,1.77220225334167,1.0,1.1253889799118,13.519003868103,0.229153513908386,14.4244394302368,2.76216554641724,10.0833330154419,-0.0825120359659195,0.0263523142784834,9.66594505310059,2.30330276489258,4.296875,-0.0231492687016726,8.35203170776367,0.0,268.049987792969,1106.587890625,0.0,0.0242553763091564,2.49307489395142,0.0,0.333333343267441,1254.04626464844,6.38686609268188,3.0,-0.0857987850904465,198.0,0.0,6.0,1661.89782714844,5.5659065246582,0.0,1.65096366405487,0.0,2.0,1510.95178222656,3.55050802230835,2.63327765464783,5.85380077362061,0.0,16.0,1443.50720214844,0.0,2.33011746406555,4.59542989730835
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.811929047107697,0.622008442878723,26.0200004577637,2.71106457710266,0.0,0.151374712586403,0.282117545604706,6.11880207061768,0.0,3.60405921936035,0.0833333358168602,108.0,0.0,2.60658812522888,0.0,0.0,1.773521900177,0.0518340393900871,1.0,56.0,0.0737416818737984,1.20779895782471,0.0,11.3599882125854,0.829344630241394,0.0,12.1661853790283,0.0,0.0,1.65096366405487,0.0,0.363746374845505,16.3323707580566,0.0,14.3323707580566,0.17153961956501,0.0,0.482122391462326,0.0,0.262891709804535,8.33237075805664,0.0153828430920839,7.68179845809937,0.609116733074188,7.63888883590698,-0.00503009604290128,0.0277777779847383,5.36017322540283,0.679712653160095,3.1640625,-0.00247596204280853,4.72284078598022,0.0,331.010009765625,657.628723144531,0.0,-0.000175877154106274,1.60000002384186,0.0,0.0,748.883422851562,3.80187177658081,7.0,-9.36767992243404e-06,144.0,0.0,8.0,990.101684570312,3.1080687046051,0.0,8.78097438812256,0.0,0.0,836.441589355469,2.60960268974304,1.29197371006012,10.6178750991821,0.0,14.0,432.028717041016,0.0,1.43704426288605,1.95425176620483
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.333333343267441,0.333333343267441,12.5299997329712,0.942809045314789,0.0,0.268728733062744,0.294627815485001,5.07945680618286,0.0,3.13198447227478,0.0833333358168602,79.0,0.0,2.23265886306763,0.0,0.0,1.3380241394043,0.087630569934845,1.0,46.0,0.0826685503125191,0.860139191150665,0.0,9.77446937561035,0.491639584302902,0.0,10.6641836166382,0.0,0.0,1.0,0.0,0.172737121582031,10.3320922851562,0.0,9.66418361663818,0.0783464834094048,0.0,0.314661234617233,1.0,0.179558381438255,5.66418409347534,0.17878982424736,6.10444784164429,0.331264495849609,5.76000022888184,-0.0882934257388115,0.0277777779847383,4.46632671356201,0.273924201726913,2.31952667236328,-0.00176034099422395,3.73552012443542,0.0,252.009994506836,410.767578125,1.0,0.000579445681069046,1.27999997138977,0.0,0.0,464.388854980469,2.64982986450195,5.0,7.68957906984724e-05,87.0,0.0,5.0,490.266815185547,2.07697582244873,0.0,6.94562911987305,1.0,0.0,399.434936523438,1.44570577144623,0.70710676908493,6.08555364608765,1.0,9.0,189.687911987305,0.0,0.589255630970001,0.916666686534882
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.66242146492004,0.0,0.626466155052185,0.0,6.0,0.0,0.154303357005119,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,4.50204420089722,0.0,0.0,2.58178520202637,0.0,1.0,0.0,0.0,0.0,1.58178508281708,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0702685862779617,2.70710682868958,0.0,3.0,-0.0280794370919466,0.0,1.41421353816986,0.0,2.0,-0.00705485558137298,0.70710676908493,0.0,19.0100002288818,36.8776245117188,0.0,0.0,0.0,0.0,0.0,25.1212348937988,0.0,0.0,0.0,4.0,2.0,0.0,10.5563592910767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.768928706645966,3.44887828826904,20.2299995422363,9.6698064804077,0.0,0.0555555559694767,0.16666667163372,11.6019144058228,0.577350258827209,5.8783073425293,0.843189537525177,154.0,0.0,6.70864915847778,1.0,0.0,2.8702826499939,0.020833333954215,4.0,84.0,0.050983615219593,1.92223536968231,7.0,16.7744693756104,1.46375644207001,5.04674816131592,16.3320922851562,0.0,3.97268962860107,3.53277564048767,9.26410293579102,0.662971496582031,26.6641845703125,5.76183605194092,26.3283672332764,0.305070132017136,,2.54504346847534,0.0,2.86690592765808,27.3246440887451,0.0542099289596081,12.723614692688,3.04190325737,14.0625,-0.022729180753231,0.465287566184998,7.03171062469482,4.01235008239746,4.34911251068115,0.00218277052044868,8.38072967529297,0.0,1360.01000976562,1162.05151367188,0.0,-0.00586500903591514,3.25,0.0,0.0,1343.06982421875,4.80670404434204,2.0,0.00385320861823857,392.0,0.0,3.0,1959.61437988281,3.95738744735718,0.0,0.5,0.0,0.0,1870.52038574219,3.03390645980835,4.23766851425171,5.11154460906982,7.0,25.0,1646.66882324219,0.0,1.39334714412689,6.63111352920532
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,6.62304544448853,1.69578456878662,34.1399993896484,17.8303298950195,0.0,0.351851850748062,0.775404095649719,13.8994007110596,0.0,8.87833309173584,0.754972636699677,500.0,0.0,7.15392780303955,0.0,2.0,5.9295802116394,0.141901090741158,2.0,158.0,0.263590276241302,4.77788686752319,0.0,27.5489387512207,3.78488421440125,0.0,31.6641845703125,0.0,0.0,25.6713905334473,0.0,2.50413107872009,49.328369140625,0.0,60.6567344665527,1.79771137237549,0.0,2.29503870010376,0.0,0.864859580993652,59.3209190368652,0.261925518512726,17.4134845733643,3.74004077911377,16.9094696044922,-0.0587289072573185,0.252060204744339,12.7540197372437,5.36875486373901,6.25,-0.0845136046409607,11.9073858261108,0.0,1375.02001953125,2527.49169921875,0.0,0.00877221021801233,2.29362869262695,0.0,0.0,3216.98950195312,11.6396503448486,4.0,0.0161082707345486,1377.0,0.0,14.0,5078.75244140625,10.9224720001221,0.0,15.2157716751099,0.0,2.0,5863.98095703125,10.1002359390259,5.4715256690979,39.3146438598633,0.0,58.0,5287.232421875,4.0,7.91218423843384,10.4888219833374
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,0.20412415266037,20.2299995422363,0.306186228990555,0.0,0.0,0.0,6.56009769439697,0.0,3.95518612861633,0.0,74.0,0.0,2.59907650947571,1.0,1.0,1.8014749288559,0.0,0.0,32.0,0.0,0.917309939861298,2.0,9.77446937561035,0.497562438249588,0.16666667163372,8.33209228515625,0.0,3.60465431213379,0.0,0.70710676908493,0.208887293934822,8.33209228515625,0.0,8.66418361663818,0.0,0.0,0.439748793840408,0.0,0.20412415266037,6.66418409347534,0.0831926763057709,7.11288404464722,0.402236461639404,9.0,-0.0340108722448349,0.0,4.34606504440308,0.249767690896988,6.125,-0.00637883879244328,2.8247504234314,0.0,604.010009765625,391.716217041016,5.0,-0.00116552773397416,4.5,0.0,0.0,381.131378173828,2.12062644958496,0.0,-4.08006890211254e-05,104.0,0.0,0.0,380.83154296875,1.18972265720367,0.0,4.61053943634033,4.0,0.0,334.722686767578,0.577350258827209,0.55258584022522,3.49413561820984,3.0,8.0,226.124649047852,0.0,0.288675129413605,0.594861328601837
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,2.60329508781433,1.24098742008209,62.7700004577637,8.27023887634277,0.0,0.337101519107819,0.464726060628891,11.5370330810547,0.0,6.64544010162354,0.310543835163116,276.0,0.025000000372529,4.65727806091309,1.0,1.0,3.28635025024414,0.0984330251812935,4.0,106.0,0.114838227629662,2.38218808174133,2.0,22.2144203186035,1.6980117559433,0.200000002980232,23.8553771972656,0.0,2.53990054130554,7.18623638153076,3.48638963699341,0.936653435230255,34.2121505737305,0.0,38.8211784362793,0.506356358528137,0.0,1.06407868862152,0.0,0.504263162612915,36.3504867553711,0.371890097856522,14.1125192642212,1.58063685894012,14.9173555374146,-0.131624102592468,0.0863115713000298,9.70270824432373,2.00557231903076,6.40582704544067,-0.24317966401577,8.60268783569336,2.0,1064.05004882812,1359.97802734375,2.0,0.315599501132965,2.97890758514404,0.0,0.0,1616.61340332031,7.38558292388916,5.0,-0.161589711904526,721.0,1.0,1.0,2317.56884765625,6.39795684814453,1.44224953651428,6.98670530319214,8.0,0.0,2572.84619140625,5.51894855499268,3.07113313674927,12.2722549438477,4.0,35.0,2234.22998046875,2.0,3.77314305305481,5.35698843002319
InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0,0.40824830532074,82.129997253418,0.0,1.0,0.0,0.0,2.52456378936768,0.0,1.01228189468384,0.0,19.0,0.0,0.492944359779358,1.0,0.0,0.136718511581421,0.0,0.0,16.0,0.0,0.0,0.0,6.85443305969238,0.0,0.0,5.02445030212402,0.0,0.0,0.0,0.0,0.0,5.63310527801514,0.0,2.91345405578613,0.0,0.0,0.0322748608887196,0.0,0.0559016987681389,0.0,0.128116071224213,4.28445720672607,0.0,5.0,-0.0889514610171318,0.0,2.27005553245544,0.0,2.25,0.0218615531921387,1.80209517478943,0.0,61.0400009155273,112.678321838379,0.0,0.00303186709061265,4.0,0.0,0.0,98.657096862793,0.81649661064148,0.0,0.0,18.0,0.0,0.0,85.888069152832,0.0,0.0,0.0,0.0,0.0,36.246208190918,0.0,0.40824830532074,0.0,0.0,2.0,0.0,1.0,0.0,0.0
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%2C5-8H2,1.19570577144623,0.81649661064148,43.5200004577637,1.83155286312103,0.0,0.25,0.353553384542465,8.92552185058594,0.0,5.48871374130249,0.0,280.0,0.0,4.00755071640015,0.0,0.0,2.14869022369385,0.0758903026580811,2.0,84.0,0.0782360136508942,1.22457730770111,0.0,19.0978755950928,0.797466158866882,0.0,20.6567363739014,0.0,0.0,1.53261888027191,0.0,0.427195847034454,20.6567363739014,0.0,20.5414905548096,0.23789669573307,0.0,0.33905890583992,4.0,0.371785014867783,17.1028366088867,0.666455984115601,10.7946825027466,0.359042286872864,11.1111106872559,-0.286281794309616,0.0,7.89897966384888,0.391287118196487,5.10416650772095,-0.177387833595276,6.94010877609253,0.0,784.039978027344,714.406616210938,4.0,0.11322183907032,3.76923084259033,0.0,0.0,814.649597167969,4.67423439025879,4.0,0.119487747550011,509.0,0.0,6.0,889.694152832031,3.44684481620789,0.0,7.43807697296143,2.0,0.0,830.741027832031,2.67354035377502,1.10172760486603,10.8086843490601,4.0,17.0,705.812133789062,0.0,1.79911375045776,1.40824830532074
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,0.288675129413605,46.3300018310547,0.0,0.0,0.0,0.0,3.7172691822052,0.0,1.77543461322784,0.0,29.0,0.0,0.935856580734253,0.0,0.0,0.500542044639587,0.0,0.0,20.0,0.0,0.0745356008410454,1.0,7.49444532394409,0.0,0.0,6.02445030212402,1.0,1.15470051765442,0.0,0.0,0.0,6.05202198028564,0.0,5.0517430305481,0.0,0.0,0.148442402482033,0.0,0.105409257113934,1.33209192752838,0.191675037145615,4.99156379699707,0.0430331490933895,6.0,-0.126619562506676,0.0,2.80806040763855,0.0,3.20000004768372,0.0494062379002571,1.92166829109192,0.0,139.029998779297,172.325439453125,1.0,-0.0129287652671337,3.0,1.0,0.0,158.43928527832,1.39384686946869,0.0,-0.00569543149322271,31.0,0.0,0.0,145.985885620117,0.288675129413605,0.0,0.5,0.0,1.0,90.6749114990234,0.0,0.577350258827209,0.0,2.0,4.0,17.6913776397705,0.0,0.0,0.288675129413605
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%29,2.3995349407196,2.9243700504303,111.059997558594,9.8835391998291,0.0,0.138888895511627,0.230348020792007,11.1157712936401,0.492799282073975,7.34200096130371,0.789851784706116,240.0,0.0,6.17821025848389,0.0,0.0,4.41410636901855,0.0486111119389534,2.0,102.0,0.0879636183381081,2.95358514785767,1.0,34.7133712768555,2.08060169219971,0.0,37.3484191894531,0.0,1.64560854434967,3.96540641784668,0.918299555778503,1.38348722457886,44.1635322570801,0.0,46.6720008850098,0.927955090999603,0.0,2.22471976280212,0.0,1.17948949337006,46.502368927002,0.327840328216553,14.2591485977173,2.94812321662903,15.3900003433228,-0.119722232222557,0.266069859266281,8.77100372314453,3.5958423614502,5.41311120986938,-0.0148145323619246,9.11066246032715,0.0,747.070007324219,1779.25756835938,1.0,-0.00402208371087909,3.02958583831787,0.0,0.0,2105.9287109375,6.72455835342407,6.0,0.0249638855457306,630.0,0.0,8.0,3148.51123046875,5.2823429107666,0.0,7.25204372406006,0.0,4.0,3249.5712890625,4.24597978591919,4.78191518783569,12.1917543411255,2.0,33.0,2841.99560546875,0.0,2.91572117805481,7.21552610397339
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,1.95164883136749,2.37293410301208,0.0,7.53105354309082,0.0,0.16666667163372,0.262891709804535,13.3656196594238,0.288675129413605,7.34349346160889,0.38490018248558,290.0,0.0,7.31953859329224,0.0,1.0,3.8926100730896,0.0555555559694767,4.0,98.0,0.095069095492363,2.88878059387207,0.0,57.5637664794922,1.95020616054535,0.0,29.7586860656738,0.0,0.0,3.34162521362305,0.0,1.02205514907837,65.800422668457,0.0,47.5173721313477,0.878574252128601,5.0,2.37673115730286,0.0,2.48497605323792,55.3243217468262,0.181655734777451,14.0436058044434,3.64608716964722,15.3900003433228,-0.0869998782873154,0.326477825641632,8.8760290145874,4.33341360092163,6.18549346923828,-0.0154476864263415,8.93171310424805,0.0,499.049987792969,1673.93530273438,0.0,0.012772997841239,3.98615908622742,0.0,0.0,1946.03723144531,6.13676261901855,8.0,0.0449863858520985,678.0,0.0,10.0,2693.67822265625,5.08907318115234,0.0,8.69190216064453,0.0,0.0,2666.55395507812,4.08747339248657,3.20785856246948,15.6241292953491,1.0,28.0,2458.00244140625,0.0,2.3177433013916,5.42788887023926
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,3.47489356994629,0.0,1.48744678497314,0.0,9.0,0.0,1.44464087486267,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,6.90347480773926,0.0,0.0,0.0,1.0,0.0,14.6162281036377,0.0,0.0,0.0,2.0,0.0,0.0,0.454568654298782,0.0,0.0571735762059689,3.5773503780365,0.0,4.0,-0.0317894145846367,0.0,1.73205077648163,0.0,1.33333337306976,0.00320262531749904,1.73205077648163,0.0,13.0200004577637,162.377029418945,0.0,0.0,,0.0,0.0,136.303680419922,0.0,0.0,0.0,9.0,2.0,0.0,101.137573242188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.144337564706802,1.215451836586,118.25,1.24075376987457,0.0,0.0,0.0,9.70916080474854,0.176776692271233,7.31228303909302,0.0,120.0,0.0,8.24953651428223,1.0,0.0,6.72856330871582,0.0,0.0,50.0,0.0,3.07140851020813,3.0,32.5893135070801,1.79480946063995,0.516459047794342,30.6388301849365,0.0,0.825481832027435,0.0,0.814325273036957,0.954594135284424,38.5858688354492,0.0,30.2580890655518,0.212132036685944,0.0,4.25147008895874,2.0,2.26160097122192,17.4464111328125,0.478371769189835,9.61288452148438,3.88547134399414,12.0,-0.358653157949448,0.0,5.57582759857178,1.85276019573212,5.61224508285522,0.239044800400734,4.5698618888855,1.0,397.070007324219,666.173950195312,1.0,-0.154271006584167,4.59183692932129,0.0,0.400000005960464,704.431762695312,3.64472055435181,0.0,-0.135061085224152,218.0,1.0,0.0,833.663330078125,1.40253889560699,0.0,0.0,0.0,0.0,724.608337402344,0.901047587394714,2.32490611076355,1.0,1.0,14.0,475.894866943359,1.0,0.594861328601837,2.09136271476746
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,1.64876699447632,1.18284916877747,40.4599990844727,5.70888519287109,0.0,0.16666667163372,0.262891709804535,11.9274425506592,0.0,6.96126842498779,0.191638320684433,340.0,0.0,4.75796175003052,2.0,0.0,3.50291633605957,0.0555555559694767,4.0,98.0,0.0526229776442051,2.50871586799622,2.0,21.5489387512207,1.6406888961792,0.200000002980232,21.6641845703125,0.0,4.84388399124146,5.00828838348389,3.15561699867249,0.743891835212708,29.3283672332764,0.0,31.3283672332764,0.425686538219452,0.0,1.16005635261536,0.0,0.492514550685883,28.6641845703125,0.112795472145081,14.5351696014404,1.74711382389069,16.3718814849854,-0.0354328788816929,0.090175561606884,9.65139675140381,2.00142669677734,7.85204076766968,-0.0208534728735685,8.18410968780518,0.0,1301.02001953125,1395.02160644531,2.0,-0.00503200432285666,4.25,0.0,0.0,1598.05151367188,6.82477712631226,8.0,-0.00484115490689874,814.0,0.0,10.0,2143.703125,5.39936637878418,0.0,12.1977014541626,2.0,0.0,2271.841796875,4.36243915557861,2.7227041721344,21.1690063476562,2.0,30.0,2004.98266601562,2.0,2.51379179954529,4.2030177116394
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.348461717367172,0.20412415266037,38.0499992370605,0.679412364959717,1.0,0.102062076330185,0.0721687823534012,5.87831497192383,0.0,3.40646553039551,0.0,107.0,0.0,2.18972277641296,0.0,0.0,1.40083742141724,0.0320750139653683,1.0,42.0,0.0226804614067078,0.86118358373642,0.0,10.7199764251709,0.533909201622009,0.0,10.5261735916138,0.0,0.0,0.0,0.0,0.197141528129578,11.3323707580566,0.0,9.33237075805664,0.087630569934845,0.0,0.219416096806526,0.0,0.117851130664349,6.4985556602478,0.0290365051478148,7.23420429229736,0.255742847919464,8.10000038146973,-0.00605560187250376,0.0,4.93185186386108,0.218446180224419,4.76033067703247,-0.010377530939877,3.64626431465149,0.0,394.019989013672,487.872589111328,2.0,0.000362507096724585,3.11111116409302,0.0,0.0,509.635894775391,2.69067072868347,5.0,0.0012943281326443,133.0,0.0,5.0,571.114074707031,1.96861410140991,0.0,9.56307411193848,1.0,0.0,456.548217773438,1.51341998577118,0.433012694120407,4.44554471969604,1.0,9.0,276.974090576172,0.0,0.637136876583099,0.61237245798111
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,2.08540463447571,1.00306725502014,52.0099983215332,6.74198770523071,1.0,0.39694020152092,0.666987478733063,8.28117847442627,0.0,4.74225807189941,0.393802672624588,182.0,0.0279508493840694,3.56240057945251,0.0,0.0,2.7032482624054,0.114389039576054,2.0,84.0,0.155846387147903,1.87449431419373,1.0,16.4399528503418,1.25759768486023,0.0,18.3294811248779,0.5,1.04397451877594,5.29611921310425,1.67081260681152,0.696886301040649,27.2432613372803,0.0,26.9942226409912,0.403339833021164,0.0,1.03717517852783,0.0,0.431473314762115,19.5232849121094,0.212104231119156,10.4138488769531,1.38907468318939,10.1730108261108,-0.165794491767883,0.113039240241051,7.2708568572998,1.59772276878357,3.78559994697571,0.0952870771288872,6.68555355072021,0.0,519.039978027344,1030.96740722656,0.0,-0.0541943870484829,1.55555558204651,1.0,0.0,1246.34375,6.15541410446167,5.0,0.0285146664828062,324.0,1.0,7.0,1836.91455078125,5.16485643386841,0.63245552778244,4.20685720443726,0.0,0.0,1711.94055175781,4.26659250259399,2.9106605052948,9.65257549285889,0.0,25.0,1171.33422851562,1.0,2.91870903968811,4.71656513214111
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,2.0,82.9800033569336,0.0,0.0,0.0,0.0,2.5780336856842,0.5,1.48355901241302,0.0,12.0,0.0,0.951187908649445,2.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,14.2256288528442,0.0,0.0,14.2255973815918,0.0,0.0,0.0,0.0,0.0,10.6468143463135,0.0,0.0,0.0,0.0,0.0,0.0,0.270859599113464,0.0,0.269426554441452,4.5,0.0,5.0,-0.207490846514702,0.0,2.0,0.0,1.0,0.0727775692939758,3.0,0.0,16.0499992370605,148.317184448242,0.0,0.0,,0.0,0.0,129.13410949707,0.0,0.0,0.0,16.0,0.0,0.0,165.526519775391,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.246399641036987,0.288675129413605,32.6699981689453,0.246399641036987,0.0,0.0,0.0,6.57869625091553,0.0,3.51466870307922,0.0,109.0,0.0,2.11935091018677,0.0,0.0,1.10311305522919,0.0,0.0,36.0,0.0,0.509152948856354,2.0,11.4944448471069,0.242425292730331,0.142857149243355,10.1906356811523,0.0,3.10267162322998,0.0,0.0,0.118828162550926,10.218207359314,0.0,9.21792888641357,0.0740175619721413,0.0,0.113807119429111,0.0,0.115470051765442,6.66446256637573,0.242558270692825,7.81999111175537,0.0743570029735565,10.0,-0.122599929571152,0.0,4.80806064605713,0.0525783412158489,7.11111116409302,-0.0325556173920631,3.3627552986145,1.0,439.029998779297,382.152954101562,3.0,0.0491257235407829,7.0,1.0,0.0,367.139739990234,2.24740028381348,0.0,-0.00329730147495866,153.0,1.0,0.0,355.513732910156,1.12370014190674,1.0,4.32963848114014,3.0,1.0,298.146514892578,0.669575989246368,0.492799282073975,0.0,1.0,8.0,230.623107910156,0.0,0.378354996442795,0.348461717367172
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,1.54762482643127,2.64185523986816,176.740005493164,6.50682544708252,1.0,0.0,0.0,18.6685161590576,0.0,10.2554941177368,0.235702261328697,672.0,0.0,8.12771415710449,3.0,2.0,4.06349086761475,0.0,0.0,132.0,0.0,2.74918270111084,5.0,35.2578048706055,1.65589141845703,1.62786448001862,31.9902210235596,0.0,4.24137115478516,8.15471458435059,8.94262599945068,0.878608703613281,42.730583190918,0.0,42.7024078369141,0.492544233798981,0.0,1.31039571762085,0.0,1.39211881160736,49.3116989135742,0.726246118545532,23.267219543457,1.58059680461884,30.0,-0.387932687997818,0.036514837294817,13.9545040130615,1.68951714038849,16.6077423095703,-0.092738039791584,12.7873563766479,3.0,3619.10009765625,1708.99597167969,5.0,0.364743918180466,15.462381362915,0.0,0.0,1846.70373535156,7.53278732299805,0.0,-0.344404190778732,2789.0,4.0,0.0,2276.33081054688,5.80064392089844,0.0,3.67538690567017,7.0,1.0,2371.685546875,4.48357772827148,3.35486268997192,12.0357456207275,6.0,37.0,2587.0791015625,4.0,2.48678255081177,4.51628255844116
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,1.73965048789978,1.35512804985046,0.0,5.39508724212646,0.0,0.16666667163372,0.262891709804535,12.3090763092041,0.0,6.99661874771118,0.222222223877907,277.0,0.0,5.95188140869141,0.0,1.0,3.71812534332275,0.0555555559694767,4.0,90.0,0.095069095492363,2.65753102302551,0.0,48.8510131835938,1.81439125537872,0.0,26.8069496154785,0.0,0.0,5.31369256973267,0.0,0.97217833995819,45.4231796264648,0.0,41.613899230957,0.754593133926392,4.0,1.6759979724884,0.0,1.08231937885284,43.5173721313477,0.148104220628738,13.1209554672241,2.2754955291748,14.4099721908569,-0.0611044876277447,0.162698417901993,8.5753870010376,2.61753058433533,6.43787002563477,-0.0235431902110577,7.86127090454102,0.0,535.039978027344,1453.10961914062,0.0,0.010689465329051,3.75,0.0,0.0,1664.759765625,5.97948932647705,8.0,0.0376931950449944,603.0,0.0,10.0,2228.96215820312,4.81508874893188,0.0,8.69190216064453,0.0,0.0,2238.13403320312,3.88704609870911,2.59419345855713,17.8274536132812,1.0,26.0,1931.59460449219,0.0,2.23566174507141,4.01762342453003
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,1.85684418678284,2.65470051765442,20.2299995422363,11.0436019897461,0.0,0.16666667163372,0.25,13.7354831695557,0.333333343267441,7.45107460021973,1.51036298274994,301.0,0.0,7.37605953216553,,1.0,4.25868463516235,0.0555555559694767,4.0,106.0,0.0907718539237976,2.78280520439148,0.0,59.3382377624512,1.83735752105713,0.0,31.0907783508301,0.0,0.0,1.53261888027191,0.0,1.0295535326004,69.7966995239258,0.0,64.6417007446289,0.785712778568268,,3.2610764503479,,2.46805334091187,60.6526908874512,0.276212781667709,14.9662551879883,4.27517080307007,16.3718814849854,-0.0928479954600334,0.788515388965607,9.24803733825684,5.03488159179688,6.01171875,-0.105688974261284,9.4462833404541,0.0,520.059997558594,1788.92126464844,0.0,0.0800458118319511,3.27662110328674,0.0,0.0,2118.89111328125,7.34388542175293,8.0,0.043412908911705,744.0,0.0,10.0,3077.27563476562,5.27759647369385,0.0,8.69190216064453,0.0,,3252.53540039062,4.07032012939453,5.67183017730713,12.3619976043701,1.0,35.0,2800.99780273438,0.0,2.62091851234436,8.12655830383301
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.879652798175812,102.690002441406,1.48079812526703,1.0,0.0,0.0,5.0663857460022,0.0,2.14214968681335,0.16666667163372,81.0,0.0,1.32277643680573,0.0,0.0,0.643270075321198,0.0,0.0,40.0,0.0,0.199653878808022,1.0,14.1233472824097,0.0682109594345093,0.0,12.0451154708862,0.81649661064148,0.0,0.0,0.5,0.00745355989784002,15.0133867263794,0.0,13.1006908416748,0.0,0.0,0.265360414981842,0.0,0.193169504404068,11.8469696044922,0.157858401536942,8.14626407623291,0.147634759545326,10.0,-0.0916610360145569,0.025000000372529,4.57458591461182,0.0991049334406853,4.76033067703247,0.103301033377647,3.99236512184143,1.0,106.080001831055,273.602447509766,0.0,-0.145895257592201,4.48000001907349,1.0,0.0,281.453369140625,2.45854473114014,0.0,0.080022431910038,130.0,0.0,0.0,319.592895507812,1.37824678421021,2.37841415405273,0.0,0.0,3.0,262.471405029297,0.560840666294098,1.41222512722015,0.0,0.0,10.0,163.687026977539,1.0,0.19245009124279,1.54151904582977
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.10308742523193,1.22850155830383,51.3800010681152,4.52124500274658,0.0,0.268728733062744,0.297409504652023,13.696403503418,0.0,8.39325332641602,0.201184466481209,638.0,0.0,6.05024814605713,0.0,0.0,4.38994264602661,0.102622978389263,3.0,120.0,0.0958543494343758,2.9847207069397,0.0,27.3564777374268,2.08001637458801,0.0,28.2433586120605,0.0,0.0,1.28489828109741,0.0,1.14152884483337,37.5172233581543,0.0,36.5169448852539,0.729446649551392,0.0,1.15266513824463,0.0,0.546148478984833,28.5751724243164,0.433755367994308,16.777811050415,1.40609633922577,18.7810649871826,-0.216624513268471,0.0529237762093544,11.7203464508057,1.45897471904755,9.62975788116455,-0.0241902191191912,10.1070346832275,0.0,1752.05004882812,1432.98376464844,7.0,0.0597036592662334,5.7619047164917,2.0,0.0,1618.84606933594,8.34499740600586,8.0,-0.114233329892159,1669.0,2.0,9.0,2092.19262695312,6.37298536300659,0.63245552778244,21.8486289978027,2.0,1.0,2001.04028320312,5.10615491867065,2.80429005622864,13.3651676177979,5.0,33.0,1573.30212402344,1.0,3.22738575935364,3.71874499320984
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,2.42337965965271,0.969088971614838,,7.40815782546997,0.0,0.378179311752319,0.731359124183655,9.27312278747559,0.0,5.57460737228394,0.277777791023254,190.0,0.0279508493840694,4.03799438476562,0.0,0.0,3.11265015602112,0.136147990822792,1.0,88.0,0.220315843820572,2.41198134422302,1.0,16.7199764251709,1.72691679000854,0.0,18.6647415161133,0.200000002980232,2.02218580245972,5.29611921310425,1.29320466518402,0.989876449108124,27.1632976531982,0.0,27.9971122741699,0.592015862464905,0.0,1.10366296768188,0.0,0.448718994855881,23.6647415161133,0.0798927396535873,11.1209554672241,1.78581929206848,11.1111106872559,-0.0383247584104538,0.103744678199291,7.80886173248291,2.25187015533447,4.34911251068115,-0.00582101196050644,6.93020248413086,0.0,784.02001953125,1193.11608886719,1.0,0.00149461149703711,1.76454293727875,0.0,0.0,1444.09790039062,6.21336984634399,7.0,-0.0138339251279831,385.0,0.0,10.0,2139.73315429688,5.64660453796387,0.0,8.96037006378174,0.0,0.0,2088.39868164062,4.87830018997192,2.62204074859619,16.0852966308594,2.0,27.0,1584.32751464844,0.0,3.37217712402344,4.89045429229736
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.878304839134216,2.4018611907959,,3.89992117881775,0.0,0.219821989536285,0.322104275226593,8.53178119659424,0.353553384542465,4.55964946746826,0.287863373756409,205.0,0.0288675129413605,3.20646286010742,2.0,0.0,1.92536985874176,0.0621898733079433,2.0,78.0,0.0674257501959801,1.20938873291016,1.0,27.3771915435791,0.58836030960083,0.0,28.1771411895752,0.0,0.908560276031494,0.5,1.15470051765442,0.298830062150955,32.7134857177734,0.0,24.7582416534424,0.16577160358429,0.0,0.720089793205261,1.0,0.483709126710892,23.6017208099365,0.675445020198822,12.3449354171753,0.86339420080185,14.0625,-0.517523109912872,0.0653902590274811,7.31034898757935,0.69110518693924,5.55765581130981,0.146850258111954,7.57924890518188,0.0,489.100006103516,560.570556640625,2.0,0.208081766963005,4.42361116409302,0.0,1.61098504066467,639.597473144531,4.55672597885132,1.0,-0.295440196990967,470.0,3.0,0.0,857.09912109375,3.49988985061646,0.81649661064148,1.31037068367004,0.0,3.0,715.7509765625,2.24338936805725,2.69407677650452,2.94168281555176,3.0,19.0,539.75537109375,0.0,1.40198934078217,3.66799902915955
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,2.85468578338623,2.27563285827637,116.419998168945,12.3901224136353,0.0,0.202978551387787,0.422605067491531,15.6805086135864,0.0,8.94531059265137,0.625762522220612,634.0,0.0,6.93182516098022,3.0,0.0,4.77017259597778,0.0709505453705788,6.0,146.0,0.132178902626038,3.36330151557922,1.0,40.719554901123,2.37065768241882,0.0,34.6087532043457,0.0,0.91525650024414,16.7636432647705,2.30004644393921,1.20155489444733,52.4932632446289,0.0,59.1099891662598,0.686477243900299,1.0,1.79032766819,1.0,0.962798416614532,62.662036895752,0.726965606212616,20.4219207763672,2.40507578849792,22.6800003051758,-0.352679580450058,0.151590794324875,13.2737646102905,3.11953163146973,9.87128162384033,0.0549180395901203,12.4878435134888,1.0,1548.07995605469,1849.86596679688,2.0,-0.0242920722812414,5.38903045654297,0.0,0.957248628139496,2181.7900390625,9.9665355682373,6.0,-0.11285687237978,2061.0,3.0,8.0,3080.41528320312,8.4501428604126,0.0,7.50630474090576,4.0,2.0,3280.7109375,6.88363075256348,4.99356889724731,17.8811626434326,1.0,47.0,2949.25024414062,3.0,4.27321147918701,7.97306680679321
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.31400775909424,2.29183745384216,63.9700012207031,3.85086345672607,0.0,0.0833333358168602,0.100592233240604,14.1420679092407,0.288675129413605,7.93791484832764,0.433012694120407,449.0,0.0,6.55531740188599,0.0,0.0,3.33365607261658,0.0277777779847383,2.0,98.0,0.0252291187644005,2.01282811164856,4.0,37.9383811950684,1.16123831272125,1.41421353816986,31.9493045806885,0.0,5.26461935043335,0.793700516223907,3.03957056999207,0.648410320281982,37.6072654724121,2.37841415405273,37.040454864502,0.389376282691956,1.0,1.62727224826813,3.0,1.62704074382782,35.0936393737793,0.528229415416718,15.8804693222046,1.62129259109497,19.0476188659668,-0.349520891904831,0.25,9.82471752166748,1.37304413318634,9.20918369293213,0.097629152238369,9.24929904937744,0.0,1516.06005859375,1296.94567871094,3.0,0.0938657894730568,7.70511293411255,0.0,1.10520946979523,1402.04064941406,5.99442720413208,4.0,-0.293636471033096,1158.0,0.0,5.0,1775.57885742188,4.31254386901855,0.0,5.152099609375,1.0,1.0,1619.93371582031,3.04027652740479,3.03647613525391,7.09485530853271,7.0,26.0,1376.66442871094,0.0,1.9871152639389,3.69977879524231
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.0,0.288675129413605,32.6699981689453,0.0,3.0,0.0,0.0,4.00978231430054,0.0,1.85312235355377,0.0,273.0,0.0,1.05552649497986,0.0,0.0,0.597033798694611,0.0,3.0,102.0,0.0,0.0577350258827209,1.0,29.1966075897217,0.0,0.0,27.7730960845947,0.0,0.685006737709045,4.50879764556885,1.34123075008392,0.0,42.1345748901367,0.0,45.3662796020508,0.0,0.0,0.199156388640404,0.0,0.141421362757683,39.8300857543945,0.532035827636719,4.99156379699707,0.0577350258827209,13.9591836929321,-0.372045367956161,0.0,2.80806040763855,0.0,5.78000020980835,0.141140714287758,1.92166829109192,0.0,814.099975585938,155.774703979492,2.0,-0.0619625598192215,2.74122548103333,1.0,0.0,141.738693237305,1.39384686946869,1.0,0.0975414738059044,676.0,2.0,1.0,131.109191894531,0.288675129413605,2.17434787750244,0.543690204620361,0.0,2.0,81.178466796875,0.0,0.577350258827209,4.65844440460205,2.0,28.0,14.9287261962891,0.0,0.0,0.288675129413605
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.144337564706802,0.20412415266037,0.0,0.492799282073975,0.0,0.102062076330185,0.0721687823534012,4.67120838165283,0.0,2.60760712623596,0.0,60.0,0.0,1.6148077249527,0.0,0.0,1.03527474403381,0.0320750139653683,1.0,34.0,0.0185185186564922,0.589121699333191,0.0,8.0,0.335167527198792,0.0,8.0,0.0,2.00414514541626,0.0,0.5,0.0823979601264,9.0,0.0,7.0,0.0261891391128302,0.0,0.179152488708496,0.0,0.096225045621395,3.0,0.0,5.81999111175537,0.174792468547821,6.125,0.0,0.0,3.9318516254425,0.119434997439384,3.11111116409302,0.0,2.91228413581848,0.0,200.0,387.989349365234,0.0,0.0,1.79999995231628,0.0,0.0,404.009490966797,2.30209517478943,5.0,0.0,64.0,1.0,6.0,453.287109375,1.59538793563843,0.0,7.73231601715088,0.0,0.0,327.250152587891,1.10517168045044,0.492799282073975,3.96540641784668,0.0,7.0,119.919326782227,0.0,0.348461717367172,0.594861328601837
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.577350258827209,34.1399993896484,0.0,0.0,0.0,0.0,2.26371026039124,0.0,0.8123619556427,0.0,9.0,0.0,0.439683973789215,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,1.0,5.90892601013184,0.0,0.0,4.27311706542969,0.0,0.0,0.0,0.0,0.0,4.43865299224854,0.0,0.0,0.0,0.0,0.0,0.0,0.0745356008410454,0.0,0.087612047791481,3.5773503780365,0.0,4.0,-0.00135040213353932,0.0,1.73205077648163,0.0,1.33333337306976,-0.0424556247889996,1.73205077648163,0.0,24.0300006866455,39.6477241516113,0.0,0.0,,0.0,0.0,31.6298027038574,0.0,0.0,0.0,9.0,0.0,0.0,25.3519535064697,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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%29,1.28603947162628,1.03745746612549,132.679992675781,3.4332103729248,0.0,0.287457466125488,0.474854648113251,8.54774475097656,0.0,4.95305967330933,0.25,251.0,0.113077633082867,3.49143624305725,1.0,0.0,2.43306875228882,0.107108667492867,4.0,80.0,0.114507332444191,1.69454097747803,0.0,26.3055934906006,0.873986423015594,0.0,23.2737045288086,0.0,0.0,2.52506470680237,0.0,0.527350664138794,33.297119140625,0.0,26.7674541473389,0.27908980846405,0.0,0.638012588024139,0.0,0.335922211408615,27.6612510681152,0.50411731004715,11.5436058044434,0.831232190132141,12.4567470550537,-0.326386094093323,0.0239986199885607,7.70270872116089,0.710414528846741,5.55765581130981,0.0941291823983192,6.80506134033203,1.0,244.080001831055,883.160827636719,0.0,0.015651723369956,3.02972650527954,0.0,0.75394743680954,1021.52349853516,5.40193462371826,3.0,-0.0442486554384232,473.0,0.0,0.0,1378.6884765625,4.29859685897827,0.338061690330505,1.68811810016632,4.0,2.0,1044.98400878906,2.8039402961731,2.32489705085754,6.43187379837036,2.0,19.0,950.627868652344,0.0,2.17042803764343,3.07844924926758
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,38.0499992370605,0.0,1.0,0.0,0.0,2.7844569683075,0.0,1.34933531284332,0.0,14.0,0.0,0.557677507400513,0.0,0.0,0.20412415266037,0.0,0.0,10.0,0.0,0.0,1.0,4.71997594833374,0.0,0.0,3.52617335319519,0.0,1.0,0.0,0.0,0.0,2.33237051963806,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.0,0.0258971359580755,3.41421365737915,0.0,4.0,-0.0077446112409234,0.0,1.91421353816986,0.0,3.0,-0.00475293956696987,1.0,0.0,109.019996643066,98.1918869018555,1.0,-0.000451017724117264,4.0,0.0,0.0,77.1634368896484,0.5,0.0,0.0,10.0,0.0,0.0,48.205078125,0.0,0.0,0.0,0.0,0.0,20.1300659179688,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0680413842201233,0.760079681873322,52.0400009155273,2.07593297958374,0.0,0.0680413842201233,0.20412415266037,5.5206446647644,0.0,2.88233089447021,0.16666667163372,67.0,0.0,2.18815040588379,0.0,0.0,1.3642612695694,0.0240562614053488,3.0,42.0,0.0550550147891045,0.679777145385742,0.0,17.4327297210693,0.447884202003479,0.0,11.2841081619263,0.0,0.0,1.65096366405487,0.0,0.123998917639256,16.5682163238525,0.0,17.0104885101318,0.0157485194504261,1.0,0.571411728858948,0.0,0.343221783638,6.64409589767456,0.0609119385480881,6.85337114334106,0.458181768655777,7.11111116409302,-0.0117154391482472,0.0545544736087322,4.19837713241577,0.517970085144043,2.72222232818604,-0.0168144591152668,3.87279200553894,0.0,184.029998779297,498.368713378906,0.0,-0.00374627718701959,1.70414197444916,0.0,0.0,541.586669921875,2.86036610603333,3.0,-0.010968217626214,84.0,0.0,6.0,677.832336425781,1.81676292419434,0.0,1.65096366405487,0.0,0.0,513.872619628906,1.33160018920898,1.47827804088593,5.85380077362061,0.0,10.0,178.294006347656,0.0,0.504473328590393,1.55802857875824
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.348461717367172,0.20412415266037,27.6900005340576,0.696923434734344,0.0,0.0,0.0,8.73930931091309,0.0,4.9009256362915,0.0,129.0,0.0,2.51223731040955,0.0,0.0,1.495081782341,0.0,0.0,44.0,0.0,0.941751778125763,0.0,37.4616661071777,0.543282866477966,0.0,18.8477649688721,0.0,0.0,0.0,0.0,0.255511283874512,21.124324798584,0.0,19.0683345794678,0.142036244273186,3.0,0.179558381438255,3.0,0.117851130664349,20.9097862243652,0.694509625434875,9.23420429229736,0.250215739011765,12.0,-0.488427400588989,0.0,5.84606504440308,0.230193644762039,9.09090900421143,0.067335419356823,3.93915748596191,0.0,352.059997558594,508.957275390625,5.0,0.230953961610794,7.43801641464233,0.0,0.0,500.190856933594,2.62877511978149,0.0,-0.245941653847694,238.0,0.0,0.0,510.253051757812,1.82685959339142,0.0,2.99395751953125,1.0,0.0,502.404876708984,1.2742737531662,0.433012694120407,2.80488777160645,2.0,11.0,467.279357910156,0.0,0.68454122543335,0.654647946357727
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.532657027244568,0.901047587394714,56.1100006103516,1.6854807138443,1.0,0.0833333358168602,0.142258897423744,6.25661468505859,0.0,3.29497408866882,0.0,115.0,0.0,2.33963227272034,1.0,0.0,1.31430613994598,0.0277777779847383,2.0,50.0,0.0416666679084301,0.773613035678864,1.0,12.4944448471069,0.514938712120056,0.0,11.8306474685669,0.0,1.63299322128296,0.965489387512207,1.04004192352295,0.188523501157761,15.7992906570435,0.0,11.8306474685669,0.0761425420641899,0.0,0.358292639255524,0.0,0.305901706218719,9.16273975372314,0.139927044510841,8.26758480072021,0.347525507211685,9.09090900421143,-0.117422834038734,0.0,5.18154048919678,0.360471665859222,4.13265323638916,0.0606911815702915,4.75544691085815,0.0,331.029998779297,536.6259765625,0.0,-0.00768641661852598,3.26530623435974,0.0,0.0,577.956237792969,2.94016623497009,4.0,-0.00368866696953773,166.0,0.0,5.0,707.177551269531,2.23148417472839,0.0,3.30192732810974,0.0,0.0,559.677734375,1.74555850028992,1.05047678947449,6.29469060897827,1.0,11.0,348.459045410156,1.0,0.788991153240204,1.38447082042694
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%2C1H3,1.1806515455246,0.810617208480835,59.9700012207031,3.10130476951599,0.0,0.170103460550308,0.236435204744339,9.49882793426514,0.0,5.19697856903076,0.117851130664349,282.0,0.0,3.4618022441864,0.0,0.0,2.25419449806213,0.0561312772333622,4.0,82.0,0.0488124862313271,1.37216150760651,1.0,18.8544330596924,0.859252214431763,0.0,19.5227279663086,0.0,1.23449110984802,2.10257887840271,1.11104762554169,0.325603753328323,24.9936656951904,0.0,24.8795032501221,0.1608045399189,0.0,0.519709348678589,1.0,0.291330099105835,18.2150402069092,0.239372387528419,12.0875759124756,0.570058226585388,13.4320983886719,-0.0838342383503914,0.0196418557316065,8.29202461242676,0.545248508453369,6.80529308319092,-0.0622194483876228,6.90607595443726,2.0,689.039978027344,916.188659667969,0.0,-0.00147466454654932,4.0,0.0,0.0,1018.98681640625,5.70336294174194,8.0,0.0137823270633817,580.0,0.0,12.0,1294.36608886719,4.29105091094971,0.0,8.36953830718994,0.0,0.0,1185.32141113281,3.38411498069763,1.88694846630096,9.66111278533936,0.0,22.0,847.443725585938,0.0,1.85076665878296,2.53965830802917
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,9.22999954223633,0.0,0.0,0.0,0.0,4.09024858474731,0.0,2.18091773986816,0.0,24.0,0.0,0.858777821063995,0.0,0.0,0.462910056114197,0.0,0.0,14.0,0.0,0.262445330619812,0.0,21.1999759674072,0.0,0.0,8.56765842437744,0.0,0.0,0.0,0.0,0.0,8.86397171020508,0.0,5.90347480773926,0.0,2.0,0.0,1.0,0.0,8.71275329589844,0.28129854798317,4.12132024765015,0.0,5.0,-0.241093024611473,0.0,2.41421365737915,0.0,4.0,0.153912678360939,1.35355341434479,0.0,44.0299987792969,156.442977905273,2.0,-0.0687064453959465,4.0,0.0,0.0,131.628326416016,0.70710676908493,0.0,0.0152375204488635,20.0,0.0,0.0,94.4086608886719,0.353553384542465,0.0,0.5,0.0,0.0,58.8737564086914,0.0,0.0,0.0,0.0,2.0,22.8639373779297,0.0,0.0,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.319035589694977,0.402368932962418,68.0100021362305,1.37377345561981,1.0,0.102062076330185,0.0589255653321743,5.24221324920654,0.0,2.75321388244629,0.117851130664349,90.0,0.0,1.70935046672821,0.0,0.0,1.07360363006592,0.0248451996594667,1.0,44.0,0.0124225998297334,0.586622178554535,0.0,11.8544330596924,0.307913690805435,0.0,11.1906356811523,0.0,0.0,1.0,0.0,0.0854465588927269,13.5502986907959,0.0,12.8823909759521,0.034988209605217,0.0,0.260300755500793,0.0,0.134364366531372,8.49511051177979,0.230345711112022,7.39734125137329,0.250304788351059,8.10000038146973,-0.109142914414406,0.0170103460550308,4.8425350189209,0.180872112512589,4.0,0.0139139862731099,3.78362226486206,0.0,199.039993286133,429.152160644531,0.0,0.0307378731667995,2.28571438789368,0.0,0.0,460.870361328125,3.09851837158203,4.0,-0.128197506070137,121.0,3.0,2.0,546.823059082031,2.03653573989868,0.0,3.30192732810974,0.0,1.0,455.392456054688,1.41711032390594,1.08925569057465,4.29827976226807,0.0,11.0,253.048461914062,1.0,0.569035589694977,1.33925569057465
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%2C1-3H3,3.02909231185913,1.35956633090973,12.4700002670288,7.260573387146,0.0,0.287457466125488,0.22488921880722,17.0596866607666,0.0,9.9068489074707,0.224513411521912,644.0,0.0,7.11527252197266,0.0,0.0,4.7902660369873,0.0919278040528297,4.0,138.0,0.0573041327297688,3.34842014312744,3.0,29.1344566345215,2.30556273460388,0.454280138015747,31.1627388000488,0.0,6.99716281890869,6.53404712677002,2.81658959388733,1.23510336875916,40.1624603271484,0.0,42.2176513671875,0.767329394817352,0.0,1.40484130382538,1.0,0.78515750169754,44.1624603271484,0.246040821075439,19.7693748474121,1.96607422828674,22.6800003051758,-0.140002518892288,0.0932265371084213,13.6858720779419,2.39179992675781,12.0,-0.0517990402877331,11.5511894226074,0.0,2725.02001953125,2078.65356445312,3.0,0.134300261735916,6.76000022888184,1.0,0.0,2396.72265625,9.24487113952637,14.0,-0.0798024237155914,2141.0,0.0,15.0,3232.0029296875,7.76180648803711,0.0,28.786205291748,1.0,0.0,3515.61865234375,6.39319515228271,2.9704258441925,29.4478054046631,3.0,41.0,3506.79736328125,2.0,4.03773736953735,5.04136896133423
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,2.5,0.0,0.0,0.0,0.0,0.0,7.80336046218872,0.5,3.65168023109436,2.25,34.0,0.0,5.55798292160034,0.0,0.0,2.89285707473755,0.0,0.0,38.0,0.0,0.0,0.0,54.2765197753906,0.0,0.0,18.7104244232178,0.0,0.0,0.0,0.0,0.0,69.986946105957,0.0,78.4147796630859,0.0,6.0,6.56038331985474,0.0,3.38643431663513,0.0,0.292480915784836,7.0,2.47959184646606,8.0,-0.109680347144604,3.7193877696991,3.25,0.0,1.75,-0.146240457892418,4.5,0.0,7.05999994277954,708.911071777344,0.0,0.109680347144604,2.22222232818604,0.0,0.0,771.783020019531,2.25,0.0,0.0,58.0,0.0,0.0,998.993408203125,0.0,0.0,0.0,0.0,0.0,581.665893554688,0.0,4.5,0.0,2.0,9.0,0.0,0.0,0.0,1.5
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%29,1.43055689334869,1.03745746612549,125.0,3.25661945343018,2.0,0.234708055853844,0.323895931243896,8.89976978302002,0.0,5.25416564941406,0.25,252.0,0.079056940972805,3.84432291984558,0.0,0.0,2.77505731582642,0.106834717094898,2.0,80.0,0.114541046321392,1.85767018795013,0.0,25.1166439056396,1.09794175624847,0.0,22.4712314605713,0.111111111938953,0.0,2.18224716186523,0.0,0.638539612293243,31.5262813568115,0.0,27.4687175750732,0.343377232551575,0.0,0.784009456634521,0.0,0.396617084741592,22.6650505065918,0.174915611743927,11.5436058044434,0.959335803985596,12.4567470550537,-0.098772220313549,0.0339391753077507,7.70270872116089,0.891325294971466,5.55765581130981,0.037061370909214,6.76628255844116,0.0,601.070007324219,1015.02001953125,1.0,-0.0191033855080605,3.02972650527954,0.0,0.0,1167.0078125,5.58511114120483,4.0,0.00737108942121267,472.0,0.0,5.0,1560.53942871094,4.19562721252441,0.288675129413605,4.25141477584839,1.0,2.0,1306.734375,2.9540581703186,2.42793583869934,9.28654956817627,1.0,21.0,1036.8095703125,0.0,2.15935635566711,3.05008983612061
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1.32471287250519,1.27614235877991,104.080001831055,4.9586329460144,0.0,0.136082768440247,0.350732952356339,8.77350234985352,0.0,4.88076829910278,0.416666656732559,230.0,0.0,3.6873927116394,0.0,0.0,2.50690865516663,0.0481125228106976,6.0,82.0,0.0796118155121803,1.50863575935364,0.0,17.4399528503418,1.04163086414337,0.0,17.6647415161133,0.0,0.0,5.26933193206787,0.0,0.531730711460114,25.3294811248779,0.0,26.0494575500488,0.264090657234192,0.0,0.936467051506042,0.0,0.5,16.9971122741699,0.0679397881031036,11.7067422866821,0.945904433727264,12.4567470550537,-0.0140925543382764,0.0833333358168602,7.57538747787476,1.09223628044128,5.10416650772095,-0.0334786921739578,7.05539989471436,0.0,721.039978027344,1051.61157226562,0.0,0.0145832905545831,2.83111119270325,0.0,0.0,1207.34753417969,5.94414329528809,6.0,0.00270501663908362,440.0,0.0,10.0,1646.71838378906,4.03467750549316,0.0,5.46963167190552,0.0,0.0,1566.87707519531,3.39886808395386,3.11453151702881,15.0080585479736,0.0,24.0,1076.45288085938,0.0,2.18593811988831,3.48781371116638
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,4.80909824371338,0.0,2.4432008266449,0.0,9.0,0.0,3.31373596191406,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,62.6835975646973,0.0,0.0,12.5561504364014,0.0,0.0,0.0,0.0,0.0,47.9866561889648,0.0,0.0,0.0,2.0,0.0,0.0,1.4578629732132,0.0,0.129209727048874,3.5773503780365,0.0,4.0,-0.09635528922081,0.0,1.73205077648163,0.0,1.33333337306976,0.031750425696373,1.73205077648163,0.0,4.03000020980835,228.361831665039,0.0,0.0,,0.0,0.0,194.132553100586,0.0,0.0,0.0,9.0,0.0,0.0,135.155410766602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.34432190656662,0.636082768440247,43.3699989318848,2.58764219284058,0.0,0.0833333358168602,0.107038088142872,5.98135948181152,0.0,3.02847790718079,0.20412415266037,89.0,0.0,1.92895865440369,0.0,0.0,1.28186655044556,0.0277777779847383,2.0,50.0,0.0237628296017647,0.780607521533966,1.0,13.6833953857422,0.431488394737244,0.0,12.9373016357422,0.0,1.01626551151276,1.0,0.81649661064148,0.127702206373215,16.4352073669434,0.0,16.8783874511719,0.0480379872024059,0.0,0.347062289714813,1.0,0.160743087530136,14.5417680740356,0.21725906431675,8.26758480072021,0.409329682588577,9.09090900421143,-0.0755610838532448,0.0259728021919727,5.25321865081787,0.345112711191177,4.13265323638916,-0.0506919026374817,4.36065673828125,0.0,214.039993286133,433.404205322266,0.0,-0.027259599417448,2.21453285217285,0.0,0.5,477.553131103516,3.34855341911316,4.0,0.091019794344902,150.0,0.0,6.0,597.202575683594,2.62088251113892,0.0,3.96540641784668,0.0,2.0,534.106994628906,1.79927670955658,1.48758697509766,4.29827976226807,0.0,14.0,316.810821533203,0.0,0.702221035957336,2.22699189186096
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.176776692271233,0.402368932962418,35.25,1.30473780632019,0.0,0.0833333358168602,0.142258897423744,5.29499959945679,0.0,2.72839784622192,0.117851130664349,67.0,0.0,1.74195027351379,0.0,0.0,1.13892531394958,0.0277777779847383,2.0,40.0,0.027377737686038,0.666426181793213,1.0,10.1344566345215,0.342146188020706,0.0,9.8303689956665,0.0,1.01626551151276,1.0,0.81649661064148,0.0970777943730354,11.9965543746948,0.0,11.5500202178955,0.0292277447879314,0.0,0.291233360767365,1.0,0.142258897423744,5.66446256637573,0.170042678713799,6.69023466110229,0.317625373601913,7.11111116409302,-0.089079923927784,0.0196418557316065,4.3425350189209,0.233439296483994,3.23966932296753,-0.0266305580735207,3.43006896972656,0.0,252.020004272461,405.733917236328,0.0,0.0456021428108215,1.70414197444916,0.0,0.0,434.580871582031,2.81349611282349,4.0,-0.0151315554976463,86.0,0.0,6.0,524.978576660156,1.99955224990845,0.0,3.96540641784668,0.0,0.0,423.533020019531,1.20977282524109,1.06903564929962,4.29827976226807,0.0,10.0,171.696548461914,0.0,0.469913214445114,1.40829122066498
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.582466721534729,0.70412415266037,75.3499984741211,1.48758697509766,1.0,0.0833333358168602,0.107038088142872,5.74221324920654,0.0,3.0377733707428,0.16666667163372,113.0,0.0,2.02684044837952,1.0,0.0,1.29851746559143,0.0277777779847383,2.0,50.0,0.0277777779847383,0.709029912948608,0.0,13.2689142227173,0.423959404230118,0.0,12.190357208252,0.0,0.0,1.31037068367004,0.0,0.184192270040512,15.9372091293335,0.0,14.9931087493896,0.0603795535862446,0.0,0.364555716514587,0.0,0.212310209870338,9.82692337036133,0.209689497947693,8.26758480072021,0.320082038640976,9.09090900421143,-0.110353417694569,0.0152145158499479,5.23638200759888,0.260942578315735,4.13265323638916,0.0144127625972033,4.43307065963745,0.0,251.039993286133,500.452545166016,0.0,0.00728851510211825,2.5,0.0,0.0,546.307800292969,3.41157078742981,4.0,0.00552301481366158,162.0,1.0,5.0,676.005126953125,2.26314687728882,0.0,3.30192732810974,0.0,1.0,573.9990234375,1.55943465232849,1.53323936462402,7.06555128097534,0.0,13.0,307.674743652344,1.0,1.06115663051605,1.58155786991119
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.03557348251343,0.5,2.26778674125671,0.0,12.0,0.0,3.85714292526245,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,35.8510131835938,0.0,0.0,11.8069496154785,0.0,0.0,0.0,0.0,0.0,52.2765197753906,0.0,0.0,0.0,4.0,0.0,0.0,2.91572594642639,0.0,0.175556600093842,4.5,0.0,5.0,-0.140445277094841,0.0,2.0,0.0,1.0,0.0526669770479202,3.0,0.0,4.03999996185303,300.538757324219,0.0,0.0,,0.0,0.0,288.931091308594,0.0,0.0,0.0,16.0,0.0,0.0,287.442962646484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,18.4599990844727,0.0,0.0,0.125,0.0,3.6449236869812,0.0,2.15470051765442,0.0,36.0,0.0,1.22474491596222,0.0,0.0,0.744016945362091,0.0416666679084301,0.0,24.0,0.0,0.439826399087906,0.0,7.54893827438354,0.25,0.0,7.32836771011353,0.0,0.0,0.0,0.0,0.0,7.32836771011353,0.0,3.77446913719177,0.0,0.0,0.0,2.0,0.0,0.0,0.363465756177902,4.24264049530029,0.0,4.16666650772095,-0.181732878088951,0.0,3.0,0.0,2.22222232818604,-0.181732878088951,2.12132024765015,0.0,166.020004272461,169.214233398438,4.0,0.181732878088951,1.33333337306976,0.0,0.0,169.141845703125,1.5,0.0,0.0,27.0,0.0,0.0,169.141845703125,1.06066012382507,0.0,3.30192732810974,0.0,0.0,84.6071166992188,0.75,0.0,0.0,4.0,3.0,0.0,0.0,0.0,0.0
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%2C1H3,2.03116941452026,1.60959541797638,,6.54292392730713,0.0,0.0555555559694767,0.182469829916954,13.2485637664795,0.0,7.9229507446289,0.248005643486977,394.0,0.0,5.86755847930908,2.0,0.0,3.8482723236084,0.020833333954215,4.0,112.0,0.0410786978900433,2.60223650932312,1.0,26.8723449707031,1.63662099838257,0.0,25.9925518035889,0.0,1.96161246299744,6.85050106048584,1.85735380649567,1.02842080593109,36.0953903198242,0.0,39.317195892334,0.607528865337372,0.0,0.95694124698639,1.0,0.593818306922913,43.0879402160645,0.50238025188446,16.8196258544922,1.20248794555664,19.3263893127441,-0.221480742096901,0.0514953620731831,10.9692344665527,1.29132580757141,9.474609375,0.0566688515245914,9.87381267547607,0.0,1610.05004882812,1420.90490722656,6.0,-0.0251564923673868,6.09418296813965,0.0,0.961124539375305,1596.63195800781,7.36281681060791,2.0,-0.237091109156609,1150.0,1.0,7.0,2070.67895507812,6.05602502822876,0.0,12.6179504394531,7.0,2.0,2223.32202148438,4.41576480865479,2.97902989387512,19.1938896179199,1.0,35.0,2203.03784179688,2.0,3.05402445793152,4.71232175827026
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.32471287250519,1.27614235877991,52.0400009155273,4.9586329460144,0.0,0.136082768440247,0.350732952356339,9.88658905029297,0.0,5.43731164932251,0.416666656732559,230.0,0.0,4.28698444366455,0.0,0.0,2.98888921737671,0.0481125228106976,6.0,82.0,0.106388509273529,1.7744802236557,0.0,32.1454849243164,1.23432004451752,0.0,21.2358455657959,0.0,0.0,5.26933193206787,0.0,0.65843939781189,32.4716911315918,0.0,37.3562355041504,0.351151168346405,2.0,1.29506874084473,0.0,0.660660147666931,24.1393203735352,0.0893483683466911,11.7067422866821,1.27869057655334,12.4567470550537,-0.0188184101134539,0.136886715888977,7.57538747787476,1.53364551067352,5.10416650772095,-0.0431985817849636,7.05539989471436,0.0,489.040008544922,1160.93017578125,0.0,0.0187403708696365,2.83111119270325,0.0,0.0,1333.83264160156,5.94414329528809,6.0,0.00408648420125246,440.0,0.0,10.0,1811.68762207031,4.03467750549316,0.0,5.46963167190552,0.0,0.0,1717.30029296875,3.39886808395386,3.11453151702881,15.0080585479736,0.0,24.0,1185.3466796875,0.0,2.18593811988831,3.48781371116638
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%29,2.10218954086304,1.09929239749908,53.7000007629395,6.58242130279541,2.0,0.348110347986221,0.713029801845551,9.29214859008789,0.0,6.112717628479,0.275377541780472,179.0,0.0430331490933895,5.18173933029175,0.0,1.0,4.12279510498047,0.20159113407135,0.0,84.0,0.365496009588242,3.3086109161377,1.0,16.4399528503418,2.57244825363159,0.0,18.3294811248779,0.25,1.34123075008392,4.32963848114014,1.74706780910492,1.60819208621979,27.5756320953369,0.0,26.5203971862793,1.0239018201828,0.0,1.55711317062378,0.0,0.696422219276428,19.3570995330811,0.229020684957504,10.4138488769531,2.4375958442688,10.1730108261108,-0.166849657893181,0.139915004372597,7.25402021408081,3.32194495201111,3.78559994697571,0.0874186158180237,6.81375741958618,0.0,1159.0400390625,1100.97204589844,5.0,-0.0502743944525719,1.6457142829895,1.0,0.0,1327.65844726562,5.91291666030884,0.0,0.00845868326723576,327.0,1.0,0.0,1949.24035644531,5.11854648590088,1.0,3.50243234634399,5.0,0.0,1782.12927246094,4.41153478622437,2.64564681053162,9.28120708465576,4.0,24.0,1265.52514648438,1.0,3.02995777130127,4.39823865890503
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,4.40065336227417,1.21099770069122,0.0,10.0420055389404,0.0,0.333333343267441,0.671063303947449,12.0829038619995,0.0,7.63076829910278,0.383276641368866,424.0,0.0,5.8678765296936,0.0,0.0,4.60851097106934,0.118055552244186,0.0,128.0,0.20096743106842,3.50982856750488,0.0,22.0,2.68677544593811,0.0,26.0,0.0,0.0,10.8080863952637,0.0,1.63824319839478,38.0,0.0,41.0,1.10563778877258,0.0,1.53096485137939,0.0,0.622008442878723,34.0,0.0,14.5182971954346,2.2973108291626,14.3520708084106,0.0,0.137891709804535,10.8989791870117,3.02507972717285,5.81717443466187,0.0,9.89075660705566,0.0,1138.0,1842.15393066406,0.0,0.0,2.42346930503845,0.0,0.0,2262.54956054688,9.21295356750488,14.0,0.0,971.0,0.0,14.0,3371.4052734375,8.31940746307373,0.0,21.8347644805908,0.0,0.0,3563.28051757812,7.57893037796021,3.57441663742065,33.9523429870605,0.0,41.0,2865.00317382812,0.0,5.48903322219849,6.39748668670654
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,5.6391658782959,0.0,2.92244052886963,0.0,9.0,0.0,4.79835081100464,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,98.2289352416992,0.0,0.0,16.2570877075195,0.0,0.0,0.0,0.0,0.0,83.5319900512695,0.0,0.0,0.0,1.0,0.0,0.0,2.5250928401947,0.0,0.113729648292065,3.5773503780365,0.0,4.0,-0.084744393825531,0.0,1.73205077648163,0.0,1.33333337306976,0.0278795715421438,1.73205077648163,0.0,4.03000020980835,284.861633300781,0.0,0.0,,0.0,0.0,242.417053222656,0.0,0.0,0.0,9.0,0.0,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,2.42318892478943,1.35069239139557,74.5999984741211,11.0662279129028,0.0,0.17311979830265,0.462436646223068,9.17502498626709,0.0,5.34349584579468,0.533291578292847,224.0,0.0,4.05764627456665,2.0,0.0,3.02830338478088,0.0637375190854073,6.0,100.0,0.116054050624371,2.20604062080383,0.0,21.0978755950928,1.50037264823914,0.0,21.3283672332764,0.0,0.0,14.3172817230225,0.0,0.82978481054306,32.6567344665527,0.0,39.6492881774902,0.478003054857254,0.0,1.15068924427032,0.0,0.500499069690704,38.8624114990234,0.366812855005264,12.861442565918,1.68299055099487,13.0050001144409,-0.0878835543990135,0.123337551951408,8.6090612411499,2.10549235343933,4.83555555343628,0.021934911608696,8.01701831817627,0.0,478.040008544922,1189.06872558594,0.0,-0.104478187859058,1.98347103595734,0.0,0.0,1456.04833984375,7.26169109344482,6.0,-0.156254231929779,512.0,0.0,10.0,2170.16137695312,6.58201360702515,0.0,4.81319952011108,0.0,2.0,2336.44018554688,5.23861265182495,3.76783084869385,16.0331611633301,0.0,35.0,1853.97216796875,2.0,3.45582246780396,7.07157707214355
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,0.0,65.1800003051758,0.0,0.0,0.0,0.0,2.94355487823486,0.0,1.23279559612274,0.0,38.0,0.0,0.461880207061768,2.0,0.0,0.169946223497391,0.0,0.0,18.0,0.0,0.0596284791827202,0.0,8.26891422271729,0.0133333336561918,0.0,6.35654258728027,0.0,0.0,0.0,0.0,0.0,5.43930244445801,0.0,4.10693216323853,0.0,0.0,0.0,0.0,0.0,2.66418385505676,0.233150854706764,4.8284273147583,0.0,6.0,-0.140805423259735,0.0,2.91421365737915,0.0,5.0,-0.0260395612567663,1.70710682868958,2.0,51.0400009155273,120.79940032959,0.0,0.114162385463715,5.33333349227905,0.0,0.0,106.382423400879,0.95710676908493,0.0,-0.0905358642339706,35.0,0.0,0.0,83.7383422851562,0.5,0.0,0.333333343267441,0.0,0.0,58.4049873352051,0.25,0.0,0.0,0.0,3.0,33.8700866699219,0.0,0.0,0.0
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,2.01539397239685,1.52578341960907,30.3299999237061,4.8503532409668,0.0,0.16666667163372,0.19245009124279,12.5132293701172,0.0,6.62880229949951,0.52578341960907,377.0,0.0,5.25760221481323,0.0,0.0,3.34475517272949,0.0555555559694767,4.0,100.0,0.0526229776442051,2.01914501190186,4.0,21.079963684082,1.24741947650909,0.908560276031494,22.1632976531982,0.333333343267441,5.90230369567871,3.34162521362305,3.77033662796021,0.748991012573242,29.9971122741699,0.0,31.3294811248779,0.458151817321777,0.0,1.4901270866394,0.0,0.8254514336586,24.9971122741699,0.196440890431404,14.6983060836792,1.38528668880463,16.3718814849854,-0.121314816176891,0.19073785841465,9.48607063293457,1.30079197883606,7.31985712051392,0.0172865353524685,8.69686985015869,0.0,1384.03002929688,1349.19128417969,0.0,0.0107605876401067,4.25,2.0,0.0,1531.79089355469,7.00575113296509,8.0,-0.00618466874584556,899.0,0.0,11.0,2054.35205078125,5.05976009368896,0.0,8.69190216064453,0.0,0.0,2036.25830078125,3.68780708312988,3.62239933013916,15.6241292953491,0.0,30.0,1593.89318847656,1.0,2.66021800041199,4.27267599105835
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.840018510818481,0.81649661064148,41.8199996948242,1.81219387054443,0.0,0.0833333358168602,0.117851130664349,7.81918334960938,0.0,4.19209384918213,0.0,171.0,0.0,2.58593082427979,1.0,0.0,1.43862783908844,0.0277777779847383,2.0,58.0,0.0237628296017647,0.970399975776672,2.0,14.9089260101318,0.568886876106262,0.111111111938953,14.3286466598511,0.0,2.45063710212708,0.965489387512207,1.61887037754059,0.235598087310791,18.3803901672363,0.0,15.3286466598511,0.141670480370522,0.0,0.300014048814774,1.0,0.242576986551285,13.1624612808228,0.27417328953743,9.6817979812622,0.388213247060776,11.0769233703613,-0.143512085080147,0.0,6.21954536437988,0.347315818071365,5.671875,0.00628252327442169,5.30497550964355,1.0,520.030029296875,611.956970214844,1.0,-0.00526176439598203,4.15224933624268,0.0,0.142857149243355,656.833068847656,3.46798777580261,4.0,-0.0343243405222893,280.0,1.0,6.0,801.6083984375,2.83077645301819,0.0,4.25141477584839,0.0,0.0,702.356567382812,2.06282901763916,1.07524120807648,6.74402570724487,3.0,14.0,530.594482421875,1.0,1.10268676280975,1.62162148952484
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,2.06396985054016,1.10490465164185,,6.76416397094727,2.0,0.350916475057602,0.691662490367889,8.74855899810791,0.0,5.44919443130493,0.247525274753571,182.0,0.0416666679084301,4.47955465316772,0.0,1.0,3.45891118049622,0.163430035114288,2.0,84.0,0.286269396543503,2.86462330818176,1.0,16.079963684082,1.92973959445953,0.0,17.8309268951416,0.0,1.05421149730682,7.79327058792114,2.44948983192444,1.16914987564087,26.6894702911377,0.0,25.3294811248779,0.652275443077087,0.0,1.37471485137939,0.0,0.624633312225342,21.7170867919922,0.134582966566086,10.4138488769531,2.31747794151306,10.1730108261108,-0.0549320131540298,0.133967250585556,7.25402021408081,2.80166482925415,3.78559994697571,0.000202594863367267,6.83538341522217,0.0,814.030029296875,1100.22790527344,1.0,-0.0541762560606003,1.6457142829895,0.0,0.0,1331.48156738281,5.74842691421509,4.0,0.0489830821752548,324.0,1.0,5.0,1964.38366699219,5.47612047195435,0.0,4.28426074981689,3.0,0.0,1803.90026855469,4.23943901062012,2.48997497558594,10.8581981658936,1.0,24.0,1333.04040527344,1.0,3.06746768951416,4.83013200759888
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,0.288675129413605,46.3300018310547,0.20412415266037,0.0,0.0,0.0,4.42437601089478,0.0,2.27543449401855,0.0,45.0,0.0,1.34323561191559,0.0,0.0,0.61719936132431,0.0,0.0,24.0,0.0,0.310903519392014,1.0,8.49444484710693,0.0527046285569668,0.0,7.02445030212402,1.0,1.5,0.0,0.0,0.0,7.05202198028564,0.0,6.21792840957642,0.0,0.0,0.117568746209145,0.0,0.105409257113934,3.49827718734741,0.191603675484657,5.69867038726807,0.104964628815651,7.0,-0.126738503575325,0.0,3.30806040763855,0.0304290316998959,4.16666650772095,0.0497499071061611,2.30209517478943,0.0,214.029998779297,228.729232788086,2.0,-0.013542870990932,3.83999991416931,1.0,0.0,214.927444458008,1.47839784622192,0.0,-0.00483899237588048,50.0,0.0,0.0,202.936859130859,0.696923434734344,0.0,1.65096366405487,1.0,1.0,144.528701782227,0.20412415266037,0.492799282073975,0.0,2.0,5.0,75.9735717773438,0.0,0.0,0.40824830532074
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.948197484016418,1.1969233751297,116.099998474121,2.65268397331238,2.0,0.352559179067612,0.385379761457443,7.96695804595947,0.0,4.34862756729126,0.16666667163372,263.0,0.0634834766387939,2.96327424049377,0.0,0.0,1.82003450393677,0.0665981099009514,2.0,80.0,0.0508730337023735,1.13094091415405,0.0,20.5378284454346,0.561413705348969,0.0,20.4876003265381,0.111111111938953,0.0,1.67667174339294,0.0,0.282019346952438,28.8121356964111,0.0,21.0682201385498,0.143174961209297,0.0,0.427911877632141,1.0,0.292378187179565,16.6572933197021,0.384612798690796,11.5436058044434,0.467215806245804,12.4567470550537,-0.223581165075302,0.00878410506993532,7.64786720275879,0.335009455680847,5.55765581130981,0.0150659997016191,7.04477453231812,0.0,385.079986572266,710.829162597656,0.0,0.0737346485257149,3.49519896507263,0.0,0.769800364971161,805.696960449219,5.31117725372314,2.0,-0.0975982919335365,501.0,1.0,5.0,1052.47607421875,4.03987169265747,0.28571429848671,2.94168281555176,0.0,2.0,752.099243164062,2.62366986274719,2.20265746116638,6.47436809539795,1.0,17.0,629.535461425781,1.0,1.63940668106079,2.69782185554504
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.577350258827209,26.0200004577637,1.13807117938995,0.0,0.0833333358168602,0.16666667163372,5.0206446647644,0.0,2.67698907852173,0.0,58.0,0.0,1.98798704147339,,0.0,1.12198138237,0.0277777779847383,2.0,36.0,0.0475345477461815,0.588768482208252,0.0,16.0727424621582,0.440440118312836,0.0,10.1179227828979,0.0,0.0,0.333333343267441,0.0,0.095069095492363,14.2358455657959,0.0,11.2358455657959,0.0,,0.329329013824463,,0.285207271575928,4.11792278289795,0.0410009883344173,5.98312759399414,0.259733587503433,6.125,-0.0123502882197499,0.0,3.78769373893738,0.316126346588135,2.51999998092651,-0.00201437715440989,3.3650438785553,,140.020004272461,411.37646484375,0.0,-0.0010634494246915,1.79999995231628,,0.0,436.046875,2.30453038215637,4.0,-0.0180799681693316,62.0,0.0,6.0,513.993774414062,1.4267463684082,0.0,3.30192732810974,0.0,,341.955291748047,1.30473780632019,0.81649661064148,5.65685415267944,0.0,7.0,91.2741775512695,0.0,0.333333343267441,0.760079681873322
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%29,1.63835000991821,2.55978560447693,131.009994506836,7.33956098556519,1.0,0.157617628574371,0.226860836148262,11.7524185180664,0.288675129413605,6.89382648468018,0.641010880470276,341.0,0.039283711463213,5.37824773788452,1.0,1.0,3.54459095001221,0.0486111119389534,5.0,108.0,0.0764097943902016,2.42661547660828,0.0,39.4328269958496,1.357297539711,0.0,34.5085258483887,0.0,0.0,5.79836463928223,0.0,0.848384916782379,44.8883018493652,0.0,48.3308639526367,0.414886564016342,1.0,1.59498012065887,0.0,0.922211050987244,50.9665107727051,0.647244513034821,15.6209554672241,2.07565832138062,17.3553714752197,-0.251453310251236,0.195802465081215,9.78671264648438,2.1419529914856,7.05078125,-0.0184305366128683,9.81699085235596,0.0,669.090026855469,1500.37390136719,1.0,-0.0321527756750584,4.48753452301025,0.0,0.503952622413635,1738.45886230469,6.88214731216431,5.0,0.1481923609972,939.0,1.0,0.0,2465.10302734375,5.63892364501953,0.0,4.50480794906616,8.0,3.0,2361.29223632812,3.65180683135986,3.98825263977051,11.0896501541138,2.0,30.0,2088.92358398438,1.0,3.02327489852905,6.10385227203369
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%29,1.55467653274536,1.50754058361053,74.0500030517578,4.32414865493774,1.0,0.151374712586403,0.302046418190002,11.2913408279419,0.0,6.13155937194824,0.117851130664349,391.0,0.0,4.40067672729492,1.0,0.0,2.57810139656067,0.0518340393900871,2.0,98.0,0.0709469616413116,1.63689124584198,2.0,22.6289024353027,1.06548058986664,0.0833333358168602,22.6889133453369,0.0,2.57361125946045,3.53414916992188,2.53430151939392,0.456870913505554,31.04541015625,0.0,29.2115936279297,0.234230920672417,0.0,0.708948850631714,0.0,0.548010885715485,23.8792247772217,0.322217762470245,14.5351696014404,0.785671353340149,16.3718814849854,-0.109046876430511,0.0152145158499479,9.5417137145996,0.817220211029053,7.85204076766968,-0.0912425741553307,8.74923896789551,2.0,916.049987792969,1182.14709472656,0.0,0.0260024257004261,5.37890625,0.0,0.0,1322.13305664062,6.34143400192261,4.0,0.0210224129259586,951.0,1.0,11.0,1709.84033203125,4.92477178573608,0.0,5.61419296264648,0.0,1.0,1574.400390625,4.02929449081421,2.44462609291077,12.8350505828857,2.0,26.0,1222.34228515625,4.0,2.28259062767029,3.30553245544434
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.421097666025162,0.61237245798111,44.6199989318848,0.953232765197754,1.0,0.102062076330185,0.0721687823534012,6.28117847442627,0.0,3.33150410652161,0.0,120.0,0.0,2.13684582710266,1.0,0.0,1.12059366703033,0.0320750139653683,1.0,48.0,0.0160375069826841,0.658139884471893,1.0,12.4944448471069,0.42172384262085,0.0,12.024450302124,0.0,0.86916434764862,0.333333343267441,1.0,0.132371261715889,14.7164840698242,0.0,11.3843927383423,0.0579060614109039,0.0,0.183492839336395,0.0,0.183333337306976,7.83064794540405,0.113381020724773,8.10444831848145,0.170000374317169,9.09090900421143,-0.0412385948002338,0.0,5.2876935005188,0.166346549987793,4.79289960861206,-0.0293505787849426,4.47523307800293,1.0,331.029998779297,498.760681152344,0.0,0.0172431971877813,3.78698229789734,0.0,0.0,525.131469726562,2.87701010704041,5.0,-0.0010138739598915,174.0,1.0,6.0,606.927917480469,2.04485034942627,0.0,6.08364343643188,0.0,0.0,476.290802001953,1.65869188308716,0.721687853336334,3.58146524429321,1.0,10.0,314.585144042969,1.0,0.739859580993652,0.760310351848602
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83670091629028,0.0,2.7533974647522,0.0,38.0,0.0,1.39722466468811,0.0,0.0,0.701189160346985,0.0,0.0,18.0,0.0,0.377964466810226,0.0,21.4255065917969,0.214285716414452,0.0,8.90347480773926,0.0,0.0,0.0,0.0,0.0,7.90347480773926,0.0,6.90347480773926,0.0,2.0,0.0,0.0,0.0,5.90347480773926,0.0981695801019669,4.8284273147583,0.0,6.0,-0.0503204874694347,0.0,2.91421365737915,0.0,5.0,-3.27980269503314e-05,1.70710682868958,0.0,91.0199966430664,264.469085693359,2.0,0.0264205373823643,5.33333349227905,0.0,0.0,232.870346069336,0.95710676908493,0.0,-0.0490519925951958,35.0,0.0,2.0,181.012573242188,0.5,0.0,3.96540641784668,0.0,0.0,128.393676757812,0.25,0.0,0.0,2.0,3.0,76.0479736328125,0.0,0.0,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.235702261328697,0.5,34.1399993896484,1.04044008255005,,0.102062076330185,0.0589255653321743,4.65046167373657,0.0,2.49943876266479,0.16666667163372,69.0,0.0,1.59265899658203,,0.0,0.967012107372284,0.0320750139653683,1.0,40.0,0.0143443830311298,0.549710214138031,0.0,10.9089260101318,0.312413334846497,0.0,10.2731170654297,0.0,0.0,0.0,0.0,0.0692608058452606,12.7710237503052,0.0,10.660737991333,0.0234242789447308,,0.189957499504089,,0.111803397536278,6.49455308914185,0.0571355521678925,6.69023466110229,0.16965363919735,7.11111116409302,0.000768145197071135,0.0124225998297334,4.30453062057495,0.12663833796978,3.23966932296753,-0.0163359250873327,3.6421070098877,,124.029998779297,326.585784912109,0.0,-0.0120759401470423,2.0,,0.0,350.343994140625,2.59263896942139,5.0,-0.000895114382728934,88.0,0.0,6.0,409.316162109375,1.80083346366882,0.0,6.08364343643188,0.0,,301.99365234375,1.25044357776642,1.04044008255005,3.04182171821594,0.0,9.0,126.101943969727,0.0,0.451184451580048,1.05473780632019
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.111111111938953,0.952529728412628,20.2299995422363,3.27736973762512,,0.0555555559694767,0.222222223877907,7.00359439849854,0.0,3.57914757728577,0.272165536880493,76.0,0.0,2.9688777923584,,0.0,1.77611458301544,0.020833333954215,4.0,48.0,0.0801852867007256,1.35156226158142,0.0,33.9127311706543,0.493614852428436,0.0,16.1873035430908,0.0,0.0,3.53277564048767,0.0,0.306730449199677,26.3746089935303,0.0,31.2385787963867,0.0211288556456566,,0.854016959667206,,0.572210788726807,36.3255653381348,0.150273352861404,7.72361469268799,1.26715743541718,8.10000038146973,-0.0175785459578037,0.0731925070285797,4.60906076431274,1.17672204971313,2.93877553939819,-0.0557856149971485,4.39026069641113,,79.0400009155273,646.325500488281,0.0,-0.0263081453740597,1.75,,0.0,719.2841796875,3.34344482421875,2.0,0.000335392367560416,110.0,0.0,6.0,932.21142578125,2.35571956634521,0.0,0.5,0.0,,777.693481445312,1.30466866493225,2.00613451004028,5.11154460906982,0.0,13.0,346.188537597656,0.0,0.69780433177948,2.69851565361023
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,5.53557348251343,0.0,2.51778674125671,0.333333343267441,24.0,0.0,2.41960763931274,0.0,0.0,1.28571426868439,0.0,0.0,22.0,0.0,0.0,0.0,36.8510131835938,0.0,0.0,12.8069496154785,0.0,0.0,1.0,0.0,0.0,29.2324562072754,0.0,34.8510131835938,0.0,4.0,1.4578629732132,0.0,0.642857134342194,0.0,0.134521722793579,5.154700756073,0.0,6.0,-0.0448405742645264,0.413265317678452,2.64273452758789,0.0,2.22222232818604,-0.0672608613967896,2.48803377151489,0.0,5.03999996185303,374.542022705078,0.0,0.0448405742645264,3.0,0.0,0.0,360.666381835938,1.33333337306976,0.0,0.0,29.0,2.0,0.0,356.131713867188,0.0,0.0,0.0,0.0,0.0,182.736328125,0.0,1.33333337306976,0.0,0.0,4.0,0.0,2.0,0.0,0.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,2.0,20.2299995422363,0.0,0.0,0.0,0.0,3.94721364974976,0.5,1.72360682487488,0.0,12.0,0.0,2.17082047462463,1.0,1.0,0.0,0.0,0.0,20.0,0.0,0.0,3.0,5.77446889877319,0.0,1.5,4.33209180831909,0.0,0.0,0.0,0.0,0.0,6.99627590179443,3.0,0.0,0.0,0.0,0.0,0.0,1.17082035541534,0.0,0.0706992447376251,4.5,0.0,5.0,-0.0160443913191557,0.0,2.0,0.0,1.0,-0.0193052291870117,3.0,0.0,176.009994506836,154.24462890625,0.0,0.0,,0.0,0.0,141.682571411133,0.0,0.0,0.0,16.0,0.0,0.0,159.966644287109,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,1.38413953781128,2.87827062606812,46.5299987792969,5.38220500946045,0.0,0.534517824649811,0.611966192722321,11.6253547668457,0.40824830532074,6.3803915977478,0.873700141906738,292.0,0.231455028057098,6.54668951034546,1.0,2.0,3.6277871131897,0.363080412149429,2.0,98.0,0.332137167453766,1.9515814781189,2.0,35.7489128112793,1.29303812980652,0.5,24.2318420410156,0.0,1.99053585529327,1.77103018760681,2.00788974761963,0.654129087924957,45.6188163757324,1.41421353816986,31.4449653625488,0.438279777765274,2.0,2.33361291885376,1.0,2.25885272026062,28.8032245635986,0.428459763526917,13.5520420074463,2.13516902923584,14.4099721908569,-0.172083809971809,0.248154699802399,8.22198104858398,2.20566248893738,4.83555555343628,-0.156778424978256,8.92741012573242,0.0,783.049987792969,1129.82739257812,1.0,0.15294186770916,3.32179927825928,0.0,0.666666686534882,1334.72595214844,6.22370290756226,4.0,0.00575218442827463,660.0,1.0,5.0,1690.16064453125,3.81488442420959,0.0,4.25141477584839,2.0,1.0,1475.34790039062,3.0507926940918,4.65575790405273,8.66465663909912,2.0,24.0,1248.18127441406,1.0,1.79766476154327,4.4578537940979
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.288675129413605,26.2999992370605,0.0,0.0,0.0,0.0,2.73071002960205,0.0,1.55047678947449,0.0,23.0,0.0416666679084301,0.970470190048218,0.0,0.0,0.569235920906067,0.0,0.0,22.0,0.0,0.0833333358168602,0.0,6.54893827438354,0.0,0.0,5.99627590179443,0.0,0.0,0.0,0.0,0.0,5.43865299224854,0.0,1.33209192752838,0.0,0.0,0.0833333358168602,1.0,0.0589255653321743,0.0,0.279180258512497,3.69867062568665,0.0,3.20000004768372,-0.147235631942749,0.0,2.3938467502594,0.0,1.0,0.0507485680282116,2.03607535362244,0.0,61.0200004577637,102.42520904541,2.0,-0.0431030578911304,0.444444447755814,0.0,0.5,106.721130371094,1.39384686946869,0.0,0.0,16.0,1.0,0.0,77.1804733276367,0.40824830532074,0.0,1.0,1.0,1.0,15.5250473022461,0.0,0.40824830532074,1.41421353816986,1.0,1.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.49699115753174,2.37026929855347,59.939998626709,18.1537322998047,1.0,1.08718776702881,2.27339005470276,13.2510347366333,0.0680413842201233,7.63234901428223,0.983764111995697,356.0,0.143905058503151,6.44536304473877,1.0,1.0,5.30238199234009,0.58327841758728,0.0,142.0,0.980404198169708,4.19048261642456,2.0,29.3122978210449,3.11902236938477,0.142857149243355,30.4879398345947,0.365148365497589,0.854574024677277,16.2191200256348,5.13514757156372,2.11770963668823,47.2551765441895,0.63245552778244,57.165340423584,1.3911064863205,0.0,2.75357437133789,2.0,1.10323464870453,56.5798225402832,0.850003778934479,17.3863868713379,4.53292608261108,17.4156379699707,-0.452351659536362,0.352926284074783,11.3402767181396,6.02814149856567,5.75,0.0671673864126205,11.0792541503906,0.0,1473.08996582031,1848.38940429688,2.0,0.0280036497861147,2.19809699058533,1.0,1.31556057929993,2383.8544921875,10.0579414367676,0.0,-0.126031562685966,1115.0,0.0,4.0,3744.2587890625,8.63603973388672,0.333333343267441,0.25,3.0,2.0,4093.80590820312,7.38221883773804,6.40712785720825,6.89236164093018,3.0,49.0,3598.466796875,7.0,5.94660329818726,11.5166835784912
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.457924485206604,1.30215513706207,45.6100006103516,3.06901097297668,0.0,0.0,0.0,11.7871513366699,0.0,6.59575653076172,0.300789654254913,178.0,0.0,5.33560943603516,0.0,0.0,3.46485090255737,0.0,0.0,64.0,0.0,2.50234699249268,4.0,37.6877174377441,1.01769816875458,1.88988161087036,22.0736923217773,0.0,1.35224676132202,2.06597971916199,5.90230369567871,0.536179959774017,31.4130687713623,0.0,41.7168121337891,0.455838233232498,2.0,1.73027491569519,0.0,0.934191823005676,36.3380279541016,0.270436882972717,12.0080718994141,2.7196581363678,15.0,-0.176664143800735,0.186338990926743,6.89595317840576,2.08707451820374,7.30246925354004,0.102736130356789,6.13343811035156,0.0,751.049987792969,1114.06591796875,1.0,-0.0442922785878181,5.5844874382019,1.0,0.0,1184.10205078125,4.00839757919312,0.0,-0.0499658472836018,400.0,1.0,1.0,1424.826171875,3.02791547775269,0.0,0.5,2.0,1.0,1404.98803710938,1.06264662742615,2.33555483818054,2.78708958625793,5.0,19.0,1221.47668457031,2.0,0.597793281078339,3.84056162834167
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,1.88826680183411,1.69999074935913,99.0199966430664,5.58577871322632,2.0,0.136082768440247,0.348461717367172,13.4622783660889,0.0,8.07812786102295,0.232307806611061,372.0,0.0,6.46521902084351,1.0,0.0,4.48858690261841,0.0535190440714359,3.0,104.0,0.141539007425308,3.10524916648865,2.0,37.469409942627,2.03520154953003,0.333333343267441,28.9526023864746,0.0,2.35995244979858,6.06963872909546,3.82938742637634,1.23654365539551,43.2802772521973,0.0,43.0176963806152,0.73370498418808,1.0,1.56612730026245,0.0,0.885725677013397,42.5695838928223,0.461895674467087,15.4054126739502,2.05324554443359,17.3553714752197,-0.270260214805603,0.104443646967411,9.95239734649658,2.3294997215271,8.0222225189209,0.112469278275967,9.27861309051514,1.0,1180.06994628906,1548.83410644531,2.0,-0.148052766919136,5.28979587554932,0.0,0.0,1760.39465332031,6.80193853378296,3.0,0.0131403030827641,996.0,2.0,4.0,2330.14379882812,5.34840679168701,0.0,2.64142823219299,1.0,1.0,2270.53857421875,4.09283113479614,2.97171974182129,10.0409135818481,4.0,29.0,1917.17565917969,2.0,2.72409915924072,4.24176168441772
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,1.67757701873779,1.3896895647049,,6.19167804718018,0.0,0.20412415266037,0.102062076330185,12.4130411148071,0.117851130664349,6.88461875915527,0.488641947507858,296.0,0.0,5.26598930358887,0.0,1.0,3.40756368637085,0.0569202154874802,2.0,98.0,0.0284601077437401,2.13865041732788,3.0,21.4944458007812,1.34826695919037,0.721124768257141,22.4951095581055,0.0,6.18994092941284,0.5,1.44224953651428,0.753823935985565,29.9931087493896,1.02598559856415,31.6017646789551,0.417979627847672,0.0,1.46302545070648,1.0,0.84426599740982,30.6572933197021,0.346744775772095,14.4244394302368,1.75660884380341,16.3718814849854,-0.188120171427727,0.164501041173935,9.62684535980225,1.83521401882172,7.85204076766968,-0.10517455637455,8.46176147460938,0.0,1469.03002929688,1293.85888671875,2.0,0.245501697063446,4.4963264465332,1.0,0.0,1473.40588378906,6.5725212097168,9.0,-0.151039093732834,805.0,1.0,9.0,1993.0341796875,5.15690183639526,0.16666667163372,14.7575902938843,0.0,0.0,2063.79077148438,3.91883778572083,3.11048603057861,8.09352588653564,3.0,29.0,1865.08801269531,0.0,2.37833142280579,4.81978893280029
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.144337564706802,0.20412415266037,,0.492799282073975,0.0,0.102062076330185,0.0721687823534012,5.09761476516724,0.0,2.91575193405151,0.0,60.0,0.0,1.76216542720795,0.0,0.0,1.18570220470428,0.0248451996594667,1.0,34.0,0.0175682101398706,0.635264992713928,0.0,16.0727424621582,0.346842378377914,0.0,10.2841081619263,0.0,0.0,0.0,0.0,0.104142971336842,11.2841081619263,0.0,11.2358455657959,0.0398409552872181,1.0,0.254376620054245,0.0,0.117851130664349,7.39401006698608,0.128436282277107,5.81999111175537,0.237054884433746,6.125,-0.0649667978286743,0.0,3.9318516254425,0.149319648742676,3.11111116409302,0.0126920975744724,2.91228413581848,0.0,140.020004272461,378.303131103516,1.0,-0.046887319535017,1.79999995231628,0.0,0.0,392.944763183594,2.30209517478943,4.0,0.050220463424921,64.0,2.0,2.0,439.270172119141,1.59538793563843,0.0,4.94145393371582,0.0,0.0,318.197357177734,1.10517168045044,0.492799282073975,3.49413561820984,1.0,7.0,117.465454101562,0.0,0.348461717367172,0.594861328601837
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.70243114233017,0.992799282073975,131.570007324219,2.29900169372559,2.0,0.151374712586403,0.232307806611061,8.11455249786377,0.0,4.55452919006348,0.16666667163372,190.0,0.079056940972805,3.1928083896637,1.0,0.0,2.06448912620544,0.0748838111758232,0.0,64.0,0.0663094148039818,1.3185099363327,1.0,23.89111328125,0.591188848018646,0.0,19.9418907165527,0.0,0.755928933620453,1.19055080413818,0.635903894901276,0.329299509525299,29.7742938995361,0.0,24.4680519104004,0.137019068002701,0.0,0.62237012386322,0.0,0.382312327623367,22.2126979827881,0.306486457586288,10.5520420074463,0.679357886314392,12.0714282989502,-0.209602192044258,0.0263523142784834,6.63022899627686,0.499705821275711,5.77777767181396,0.154275611042976,5.8127236366272,1.0,347.079986572266,745.854064941406,1.0,-0.178969472646713,3.96000003814697,0.0,0.0,829.302612304688,4.0417742729187,0.0,0.152727723121643,340.0,2.0,0.0,1041.14135742188,3.11289405822754,0.721124768257141,0.16666667163372,0.0,2.0,783.014221191406,1.78974807262421,1.76964461803436,2.22550916671753,2.0,15.0,673.388610839844,3.0,1.25572001934052,2.23134541511536
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.111111111938953,0.952529728412628,52.0400009155273,3.27736973762512,0.0,0.0555555559694767,0.222222223877907,6.57718801498413,0.0,3.36594414710999,0.272165536880493,76.0,0.0,2.71262574195862,0.0,0.0,1.726802110672,0.020833333954215,4.0,48.0,0.0713018178939819,1.10784435272217,0.0,26.1454830169678,0.439214527606964,0.0,14.2358455657959,0.0,0.0,3.53277564048767,0.0,0.243420630693436,22.4716911315918,0.0,26.3562355041504,0.0272772368043661,2.0,0.859530866146088,0.0,0.495720654726028,23.8331432342529,0.0922358259558678,7.72361469268799,1.07965326309204,8.10000038146973,-0.0105817737057805,0.0944911167025566,4.60906076431274,1.00505304336548,2.93877553939819,-0.0277064293622971,4.39026069641113,0.0,166.039993286133,641.422668457031,0.0,-0.0334263518452644,1.75,0.0,0.0,712.739501953125,3.34344482421875,2.0,0.0158081334084272,110.0,0.0,6.0,929.595031738281,2.35571956634521,0.0,0.5,0.0,0.0,777.261596679688,1.30466866493225,2.00613451004028,5.11154460906982,0.0,13.0,340.129577636719,0.0,0.69780433177948,2.69851565361023
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,1.12476408481598,0.811611413955688,52.3199996948242,3.3189857006073,0.0,0.185395404696465,0.203614637255669,10.4518070220947,0.0,6.0038890838623,0.19245009124279,380.0,0.0,3.99876475334167,0.0,0.0,2.60123014450073,0.0598527938127518,3.0,90.0,0.0484449155628681,1.63279724121094,0.0,20.9089260101318,0.984897911548615,0.0,21.1624603271484,0.0,0.0,2.19251728057861,0.0,0.393091142177582,27.1031150817871,0.0,26.4911079406738,0.202849388122559,0.0,0.562836349010468,1.0,0.293393820524216,22.2656688690186,0.295175641775131,13.5017890930176,0.646886765956879,15.3900003433228,-0.192517504096031,0.0360843911767006,9.2708568572998,0.592703223228455,8.32320022583008,0.101118817925453,7.69137239456177,0.0,883.030029296875,1051.7412109375,1.0,-0.101462237536907,5.11999988555908,0.0,0.5,1156.28894042969,6.15531015396118,9.0,0.0606726258993149,850.0,1.0,12.0,1424.09289550781,4.77952146530151,0.0,15.8097629547119,0.0,1.0,1304.24255371094,3.41786193847656,1.9326856136322,12.5101585388184,1.0,24.0,973.392944335938,1.0,1.73710739612579,2.90577626228333
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,2.24770522117615,1.04994332790375,45.8199996948242,6.65723514556885,0.0,0.315235257148743,0.563661098480225,8.06467533111572,0.0,4.95056247711182,0.348110347986221,164.0,0.0625,3.84061884880066,0.0,4.0,3.05057907104492,0.148308381438255,3.0,84.0,0.219811335206032,2.39064002037048,0.0,16.9089260101318,1.63413548469543,0.0,18.2731170654297,0.0,0.0,6.08364343643188,0.0,0.999377191066742,26.7710227966309,0.0,26.8269233703613,0.612310349941254,0.0,1.08164691925049,0.0,0.440610438585281,23.4911079406738,0.0651353448629379,10.4138488769531,1.71307837963104,10.1730108261108,0.00671140290796757,0.0984654203057289,7.2708568572998,2.01303863525391,3.78559994697571,-0.0227158647030592,6.75483989715576,0.0,466.029998779297,967.853759765625,2.0,-0.0147821689024568,1.55555558204651,0.0,0.0,1185.08459472656,5.88070917129517,5.0,-0.00170429155696183,317.0,0.0,0.0,1754.79528808594,5.32672452926636,0.0,7.9133334159851,8.0,2.0,1629.07995605469,4.28990125656128,2.71277952194214,15.7143325805664,0.0,25.0,1168.42150878906,0.0,3.15757918357849,4.74967050552368
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.777895987033844,1.53326976299286,,2.95650362968445,1.0,0.232307806611061,0.300349175930023,12.3805389404297,0.176776692271233,9.28397274017334,0.117851130664349,220.0,0.079056940972805,10.0856027603149,0.0,0.0,8.24663734436035,0.120451420545578,0.0,76.0,0.159559890627861,4.28214693069458,3.0,43.8515243530273,2.86309313774109,0.436790227890015,40.168758392334,0.0,0.696238338947296,0.5,1.22054314613342,2.40738558769226,56.9230194091797,0.0,42.0769119262695,1.74768614768982,0.0,4.84628915786743,3.0,2.52608823776245,33.4333229064941,0.716129004955292,12.1817979812622,4.73431158065796,14.0625,-0.558658480644226,0.0395284704864025,7.54215383529663,2.88943338394165,6.07438039779663,0.404795527458191,6.53948402404785,0.0,601.099975585938,1121.36865234375,1.0,-0.377963572740555,3.76923084259033,1.0,0.57235711812973,1267.97473144531,5.5490779876709,0.0,0.273106426000595,471.0,0.0,0.0,1659.59936523438,3.34803152084351,1.0,0.0,0.0,1.0,1393.51989746094,2.1934506893158,3.23994326591492,0.81649661064148,0.0,21.0,1041.43579101562,1.0,1.46130645275116,3.72170567512512
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.06531405448914,0.98559856414795,77.3399963378906,2.76322031021118,0.0,0.16666667163372,0.284517794847488,8.99824714660645,0.0,5.44482946395874,0.0,240.0,0.0,4.38706636428833,0.0,0.0,3.01163721084595,0.0555555559694767,4.0,74.0,0.100116394460201,2.02431726455688,0.0,21.847728729248,1.59137761592865,0.0,19.6719417572021,0.0,0.0,1.53261888027191,0.0,0.807720065116882,28.3438816070557,0.0,25.3438816070557,0.476289659738541,0.0,0.897750914096832,0.0,0.600698351860046,15.6719408035278,0.0403576269745827,10.6733617782593,1.01845073699951,11.484375,-0.0137823885306716,0.0,7.23718357086182,1.23275125026703,5.36507940292358,-0.00323288724757731,6.48749780654907,0.0,574.030029296875,1104.96435546875,0.0,-0.00263429433107376,3.5,0.0,0.0,1239.86193847656,4.93752384185791,8.0,-0.016160037368536,404.0,0.0,12.0,1581.14050292969,3.60103964805603,0.0,8.69190216064453,0.0,0.0,1375.40869140625,3.21497464179993,1.62954914569855,12.3619976043701,0.0,18.0,951.536987304688,0.0,1.65425360202789,1.96420383453369
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.640165030956268,0.926776707172394,54.5699996948242,1.88832521438599,0.0,0.0,0.0,11.6681098937988,0.176776692271233,7.08333921432495,0.0,236.0,0.0,4.42542695999146,0.0,0.0,2.61653876304626,0.0,0.0,68.0,0.0,1.3947879076004,3.0,25.7482891082764,0.883842825889587,0.300000011920929,26.7372817993164,0.0,5.55088710784912,0.0,0.0,0.607617795467377,28.3796081542969,0.0,26.721622467041,0.286433756351471,0.0,0.290619105100632,3.0,0.182665541768074,26.721622467041,0.550389409065247,12.9852809906006,0.3820461332798,17.0,-0.579319775104523,0.0,8.18198013305664,0.367020457983017,11.1111106872559,0.583196222782135,6.1819806098938,0.0,1577.05004882812,580.131408691406,9.0,-0.310027956962585,9.67901229858398,0.0,1.5,571.311096191406,4.15165042877197,0.0,-0.000262431451119483,616.0,0.0,0.0,599.830810546875,2.78033018112183,0.0,8.99300861358643,6.0,1.0,601.969177246094,1.81066012382507,1.43566012382507,0.0,6.0,18.0,609.612976074219,0.0,1.46783006191254,2.03033018112183
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.811929047107697,0.622008442878723,44.4799995422363,2.71106457710266,0.0,0.151374712586403,0.282117545604706,6.04011106491089,0.0,3.64682960510254,0.0833333358168602,108.0,0.0,2.58179330825806,0.0,0.0,1.79486393928528,0.0532932952046394,2.0,56.0,0.0708615332841873,1.22033607959747,0.0,12.5489377975464,0.839010834693909,0.0,12.9962759017944,0.0,0.0,1.65096366405487,0.0,0.366250514984131,18.1028366088867,0.0,15.6604595184326,0.177149802446365,0.0,0.441986858844757,1.0,0.219913199543953,8.99627590179443,0.244870468974113,7.68179845809937,0.569400668144226,7.63888883590698,-0.141916289925575,0.0240562614053488,5.36017322540283,0.627074122428894,3.1640625,0.0529459789395332,4.72284078598022,0.0,290.019989013672,552.516235351562,2.0,-0.0294161457568407,1.60000002384186,0.0,0.5,629.067138671875,3.80187177658081,4.0,-0.00431009288877249,144.0,1.0,5.0,830.081115722656,3.1080687046051,0.0,6.63197565078735,2.0,1.0,700.335083007812,2.60960268974304,1.29197371006012,8.44211196899414,0.0,14.0,352.019012451172,1.0,1.43704426288605,1.95425176620483
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.638022303581238,1.08377695083618,77.7600021362305,2.51422595977783,0.0,0.0680413842201233,0.184195280075073,6.63664054870605,0.0,3.52366209030151,0.16666667163372,157.0,0.0,2.41972279548645,3.0,0.0,1.4178307056427,0.0240562614053488,3.0,60.0,0.0354054644703865,0.811644434928894,0.0,16.0978755950928,0.520403027534485,0.0,14.3283681869507,0.0,0.0,2.10257887840271,0.0,0.213545233011246,19.7670211791992,0.0,17.7670211791992,0.0839137211441994,0.0,0.391465961933136,0.0,0.27802911400795,11.6604595184326,0.318831235170364,9.8449354171753,0.371276557445526,11.0769233703613,-0.13157656788826,0.0166666675359011,6.09222412109375,0.387579053640366,5.02422142028809,-0.0491743870079517,5.60484266281128,0.0,285.040008544922,593.827270507812,0.0,0.0268169119954109,3.70370364189148,0.0,0.0,652.186828613281,3.85904479026794,3.0,0.0216596145182848,270.0,1.0,7.0,816.09326171875,2.49027848243713,0.0,4.55655384063721,0.0,1.0,706.653442382812,2.07856464385986,1.8026887178421,9.3907413482666,0.0,15.0,450.573394775391,1.0,1.142218708992,1.80753147602081
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.288675129413605,63.189998626709,0.0,1.0,0.144337564706802,0.0,4.20306777954102,0.0,2.31420826911926,0.0,29.0,0.0559016987681389,1.55571103096008,0.0,0.0,0.956023514270782,0.0750000029802322,0.0,26.0,0.0,0.597213566303253,0.0,12.847728729248,0.150000005960464,0.0,8.33452606201172,0.0,0.0,0.0,0.0,0.0,11.9192867279053,0.0,5.33957052230835,0.0,0.0,0.212132036685944,0.0,0.150000005960464,0.0,0.155081227421761,4.40577745437622,0.224999994039536,4.16666650772095,-0.111370421946049,0.0,2.8938467502594,0.0,1.63265311717987,0.0383092723786831,2.38962864875793,1.0,114.029998779297,306.804779052734,2.0,-0.00447946460917592,0.979591846466064,0.0,0.0,315.960357666016,1.64384686946869,0.0,0.0,26.0,0.0,0.0,352.726928710938,1.12993609905243,0.0,1.0,0.0,0.0,90.0037307739258,0.288675129413605,0.40824830532074,1.0,2.0,2.0,0.0,1.0,0.0,0.433012694120407
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,0.577350258827209,66.2399978637695,1.02022004127502,0.0,0.0833333358168602,0.16666667163372,3.94355487823486,0.0,1.99824130535126,0.0,54.0,0.0,1.21483957767487,2.0,0.0,0.628162145614624,0.0166666675359011,2.0,36.0,0.01490711979568,0.33919283747673,0.0,10.2689142227173,0.162909939885139,0.0,9.32892513275146,0.0,0.0,0.5,0.0,0.0372678004205227,12.6848487854004,0.0,8.66073799133301,0.0,0.0,0.110381416976452,0.0,0.102456383407116,4.66002702713013,0.276294201612473,5.98312759399414,0.108120687305927,6.125,-0.232659354805946,0.0,3.78769373893738,0.0786290466785431,2.51999998092651,0.204133242368698,3.37694931030273,0.0,88.0400009155273,256.152801513672,0.0,-0.158524662256241,1.79999995231628,0.0,0.0,272.081604003906,2.19858479499817,2.0,0.0489036701619625,61.0,2.0,1.0,321.343566894531,1.73736357688904,0.0,1.0,0.0,0.0,214.64208984375,0.971404492855072,0.741581618785858,2.14913988113403,0.0,7.0,70.2988433837891,0.0,0.451184451580048,1.09341299533844
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.111111111938953,0.952529728412628,26.0200004577637,3.27736973762512,0.0,0.0555555559694767,0.222222223877907,6.73205089569092,0.0,3.44337558746338,0.272165536880493,76.0,0.0,2.8123927116394,0.0,0.0,1.73803389072418,0.020833333954215,4.0,48.0,0.0745281279087067,1.19118571281433,3.0,10.3599882125854,0.484116762876511,0.75,10.1661853790283,0.0,2.38110160827637,3.53277564048767,5.4989185333252,0.262891709804535,14.3323707580566,0.0,13.664740562439,0.0240562614053488,0.0,0.849679350852966,0.0,0.527510583400726,7.16618537902832,0.0178787317126989,7.72361469268799,1.12373566627502,8.10000038146973,-0.00826219841837883,0.0833333358168602,4.60906076431274,1.08678770065308,2.93877553939819,0.00457697361707687,4.39026069641113,0.0,439.010009765625,577.388061523438,0.0,-0.00885003712028265,1.75,0.0,0.0,635.339721679688,3.34344482421875,2.0,0.00672930618748069,110.0,0.0,3.0,836.310852050781,2.35571956634521,0.0,0.5,0.0,0.0,706.945068359375,1.30466866493225,2.00613451004028,5.11154460906982,3.0,13.0,323.829498291016,0.0,0.69780433177948,2.69851565361023
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,1.51360106468201,1.03025674819946,44.4799995422363,3.80089616775513,0.0,0.151374712586403,0.286596477031708,11.0899991989136,0.0,5.98350477218628,0.0833333358168602,339.0,0.0,4.10788059234619,0.0,0.0,2.82867765426636,0.0518340393900871,5.0,92.0,0.0656057596206665,1.76278209686279,2.0,20.9089260101318,1.17620265483856,0.142857149243355,21.4945526123047,0.0,3.31477332115173,2.779865026474,2.15939807891846,0.594694674015045,27.660737991333,0.0,27.9928302764893,0.31417578458786,0.0,0.752023577690125,2.0,0.402750372886658,21.4945526123047,0.316135227680206,13.6649255752563,0.850901424884796,15.3900003433228,-0.174412310123444,0.0196418557316065,9.223876953125,0.858596801757812,7.69526624679565,0.00921253487467766,7.71898174285889,0.0,1027.03002929688,1146.36572265625,0.0,-0.00545046851038933,4.5,0.0,0.0,1287.86193847656,6.43131732940674,7.0,-0.0432386286556721,774.0,0.0,12.0,1671.85388183594,4.75330495834351,0.0,10.7442169189453,0.0,0.0,1610.79870605469,3.89058780670166,2.27757239341736,15.9827899932861,0.0,26.0,1227.54162597656,0.0,2.49775695800781,3.03219175338745
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,2.42994666099548,1.33241188526154,60.1599998474121,10.8864765167236,0.0,0.175925925374031,0.445511013269424,9.85794830322266,0.0,5.68495750427246,0.601001560688019,237.0,0.0,4.42252826690674,0.0,0.0,3.35151839256287,0.0642361119389534,6.0,100.0,0.129106134176254,2.3164176940918,1.0,19.9089260101318,1.65098083019257,0.0,20.8303699493408,0.0,1.22054314613342,13.8563365936279,2.41710042953491,0.93836784362793,31.660737991333,0.0,38.321475982666,0.546919941902161,0.0,1.38155233860016,0.0,0.597574770450592,34.3729400634766,0.26698899269104,12.861442565918,1.8607474565506,13.0050001144409,-0.0760945007205009,0.155536323785782,8.6090612411499,2.42774963378906,4.83555555343628,0.00300748273730278,7.98535537719727,0.0,655.030029296875,1291.48315429688,0.0,-0.0419346615672112,1.98347103595734,0.0,0.0,1571.24890136719,7.46243953704834,6.0,-0.118898771703243,519.0,0.0,9.0,2338.84375,6.25888252258301,0.0,5.15518665313721,0.0,2.0,2515.92114257812,5.26281070709229,3.985595703125,15.9953508377075,1.0,35.0,1942.91186523438,2.0,3.4858717918396,6.73738718032837
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.0,1.65470051765442,37.2999992370605,0.0,0.0,0.0,0.0,5.25714206695557,0.288675129413605,2.37857103347778,0.866025388240814,29.0,0.0,3.084144115448,1.0,0.0,0.727501928806305,0.0,0.0,30.0,0.0,0.0,0.0,31.687198638916,0.0,0.0,12.5193958282471,0.0,0.0,0.0,0.0,0.0,39.4321250915527,0.0,23.5919132232666,0.0,3.0,0.9801744222641,0.0,1.73886072635651,0.0,0.377061873674393,6.07735013961792,0.311786562204361,7.0,-0.128912687301636,0.176053673028946,2.94337558746338,0.0,1.85185182094574,-0.186636686325073,3.52072596549988,0.0,7.05000019073486,338.494476318359,0.0,0.127018436789513,2.66666674613953,0.0,0.0,348.811462402344,1.73205077648163,0.0,0.0,42.0,1.0,0.0,404.315338134766,0.0,0.0,0.0,0.0,1.0,193.204498291016,0.0,2.5980761051178,0.0,1.0,6.0,0.0,1.0,0.0,0.577350258827209
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,2.60947561264038,1.47713649272919,75.8899993896484,6.58400583267212,0.0,0.25,0.394337564706802,12.0829038619995,0.0,7.04145193099976,0.16666667163372,360.0,0.0,5.19636726379395,0.0,0.0,3.57229280471802,0.0833333358168602,4.0,114.0,0.087630569934845,2.43646693229675,0.0,23.079963684082,1.76880323886871,0.0,24.498556137085,0.0,0.0,6.25644588470459,0.0,0.912832200527191,33.9971122741699,0.0,33.9971122741699,0.575890302658081,0.0,1.07362878322601,0.0,0.58828341960907,30.498556137085,0.0644989758729935,15.5267333984375,1.43117260932922,16.84375,-0.0209264773875475,0.0625,10.6310300827026,1.76343166828156,7.71349859237671,-0.0105001097545028,9.63720607757568,0.0,1219.03002929688,1723.1337890625,0.0,-0.000790099904406816,4.30839014053345,0.0,0.0,2014.00524902344,7.81453371047974,8.0,6.42779696136131e-06,1026.0,0.0,15.0,2779.34350585938,6.16699028015137,0.0,17.5260677337646,0.0,0.0,2867.443359375,5.49236536026001,2.98060655593872,27.5189113616943,0.0,33.0,2584.720703125,3.0,3.44690561294556,4.43136072158813
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,3.95161271095276,2.3372950553894,37.2999992370605,14.6849966049194,0.0,0.459775775671005,1.06862235069275,13.5288238525391,0.227062076330185,8.91004180908203,1.22124040126801,399.0,0.0721687823534012,8.25918865203857,1.0,4.0,7.59232664108276,0.367199093103409,0.0,130.0,0.756417214870453,6.30407047271729,1.0,23.5489387512207,4.97722721099854,0.25,25.6641845703125,0.0,4.58493947982788,6.63197565078735,2.30957436561584,3.62437033653259,41.6604614257812,2.14913988113403,48.3246421813965,2.74265050888062,0.0,4.51252222061157,0.0,1.63061356544495,37.328369140625,0.214740142226219,15.5351696014404,7.44281673431396,15.5232000350952,-0.0558813326060772,0.750908970832825,10.4831123352051,9.95773696899414,5.25,-0.0598264448344707,10.2627420425415,0.0,2139.02001953125,1927.81665039062,9.0,0.00350976292975247,2.11111116409302,0.0,0.0,2411.47387695312,9.7725429534912,0.0,0.0169827360659838,941.0,0.0,1.0,3814.57275390625,8.03020572662354,0.0,12.3649597167969,9.0,1.0,4048.82446289062,6.55419063568115,6.61532211303711,21.3989067077637,1.0,46.0,3086.38525390625,3.0,5.0547513961792,10.8521718978882
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,7.29618787765503,5.53934621810913,294.459991455078,22.2847156524658,1.0,0.427491962909698,0.787201344966888,27.5303115844727,0.577350258827209,16.5666046142578,1.34550678730011,2337.0,0.0,12.7015790939331,2.0,0.0,8.55436515808105,0.147771224379539,13.0,282.0,0.211281001567841,5.8026647567749,0.0,72.9166793823242,3.99051833152771,0.0,78.585693359375,0.0,0.0,18.88157081604,0.0,2.29762935638428,101.971138000488,0.0,112.312637329102,1.47760057449341,0.0,3.23224592208862,0.0,1.86473214626312,117.219635009766,0.799734055995941,37.2081680297852,4.06293201446533,41.6288070678711,-0.212200790643692,0.31756791472435,24.6847095489502,4.86144018173218,18.0697269439697,-0.092287115752697,24.2530994415283,5.0,4404.18017578125,4169.2626953125,0.0,-0.193650022149086,10.5024003982544,0.0,0.0,4957.83544921875,19.0266170501709,17.0,-0.0661605224013329,12962.0,0.0,30.0,7233.2666015625,15.8087511062622,0.0,19.4880809783936,0.0,5.0,7801.00830078125,13.1508207321167,9.75463104248047,39.8838005065918,0.0,90.0,7354.96240234375,3.0,9.19588184356689,15.1041641235352
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,38.0499992370605,0.0,1.0,0.0,0.0,3.49156379699707,0.0,1.84933531284332,0.0,24.0,0.0,0.95412415266037,0.0,0.0,0.394337564706802,0.0,0.0,14.0,0.0,0.144337564706802,1.0,5.71997594833374,0.0,0.0,4.52617311477661,0.0,1.41421353816986,0.0,0.0,0.0,3.33237051963806,0.0,2.33237051963806,0.0,0.0,0.0,0.0,0.0,1.16618525981903,0.0258238483220339,4.12132024765015,0.0,5.0,-0.00787768792361021,0.0,2.41421365737915,0.0,4.0,-0.00440430734306574,1.35355341434479,0.0,176.020004272461,147.751235961914,2.0,-0.000597664329688996,4.0,0.0,0.0,124.469047546387,0.70710676908493,0.0,-3.22642299579456e-05,20.0,0.0,0.0,90.4563446044922,0.353553384542465,0.0,1.0,1.0,0.0,53.7026214599609,0.0,0.0,0.0,2.0,2.0,21.8394508361816,0.0,0.0,0.0
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,2.47297692298889,2.51230525970459,,8.36542320251465,2.0,0.253436774015427,0.32819864153862,14.6925964355469,0.20412415266037,8.73405265808105,0.580769538879395,742.0,0.0,6.49956655502319,1.0,0.0,4.34638118743896,0.0766792371869087,3.0,144.0,0.0830052196979523,2.77875185012817,0.0,39.4400520324707,1.82762670516968,0.0,41.0832366943359,0.0,0.0,4.64250040054321,0.0,0.970848202705383,53.6796188354492,0.0,55.6004219055176,0.53082811832428,0.0,1.46677803993225,0.0,0.865191280841827,50.1462745666504,0.638088941574097,20.1480541229248,1.64263105392456,22.6800003051758,-0.274603754281998,0.113272249698639,13.3481740951538,1.66931140422821,10.3469390869141,0.112113937735558,12.5559740066528,1.0,1180.09997558594,1955.6884765625,0.0,-0.258172333240509,6.49750089645386,0.0,0.0,2250.42944335938,9.69756984710693,8.0,0.0262050144374371,2428.0,3.0,14.0,3080.43408203125,7.64509916305542,0.0,10.931378364563,0.0,4.0,2992.37060546875,5.90492820739746,4.73117160797119,16.0254917144775,0.0,42.0,2529.98168945312,4.0,3.71394181251526,6.77989387512207
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.22914946079254,0.735702276229858,38.689998626709,3.0659646987915,0.0,0.234708055853844,0.301472395658493,7.06467485427856,0.0,4.01208829879761,0.201184466481209,151.0,0.0294627826660872,2.79323816299438,1.0,0.0,1.96140730381012,0.0580769516527653,3.0,66.0,0.061677772551775,1.23318195343018,0.0,15.3234071731567,0.724303960800171,0.0,15.6604595184326,0.0,1.41036784648895,2.94168281555176,1.09204828739166,0.392604529857635,21.7670211791992,0.0,19.3246440887451,0.21534937620163,0.0,0.603998422622681,2.0,0.288611769676208,13.6604595184326,0.38530245423317,9.25914859771729,0.697288453578949,9.55102062225342,-0.269063860177994,0.0387340895831585,6.30886173248291,0.635595858097076,4.02216053009033,0.0828628167510033,5.40972709655762,0.0,420.029998779297,673.000671386719,1.0,0.0217187218368053,1.91999995708466,0.0,0.365148365497589,770.127380371094,4.77893209457397,3.0,-0.0648484751582146,241.0,1.0,6.0,1032.09631347656,3.5890052318573,0.0,3.41278743743896,1.0,0.0,884.0751953125,2.52724933624268,1.98881256580353,9.72190475463867,0.0,17.0,593.815002441406,0.0,1.75920295715332,2.75419497489929
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.819035589694977,0.40824830532074,18.4599990844727,1.43560826778412,0.0,0.0833333358168602,0.117851130664349,9.22211170196533,0.0,5.28674221038818,0.0,220.0,0.0,3.1680736541748,0.0,0.0,2.02333879470825,0.0277777779847383,2.0,60.0,0.039283711463213,1.1988707780838,0.0,30.9744453430176,0.88565182685852,0.0,19.2318420410156,0.0,0.0,0.333333343267441,0.0,0.424509078264236,22.5281562805176,0.0,20.2318420410156,0.210511818528175,2.0,0.368390560150146,2.0,0.235702261328697,17.2318420410156,0.456876963376999,10.2257680892944,0.393802672624588,12.0714282989502,-0.359446406364441,0.0,6.86370325088501,0.464634537696838,7.3125,0.169556260108948,5.17120838165283,0.0,494.040008544922,720.109619140625,4.0,-0.0369979292154312,4.88888883590698,0.0,0.0,763.223937988281,3.89817810058594,4.0,0.00108274864032865,367.0,0.0,4.0,894.891662597656,2.79443311691284,0.0,8.98752880096436,0.0,0.0,816.881103515625,2.31893181800842,0.866025388240814,7.88308000564575,2.0,15.0,619.214294433594,0.0,1.35105729103088,1.14982986450195
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,4.21124362945557,0.0,1.94332885742188,0.0,19.0,0.0,1.40467715263367,0.0,0.0,0.654653668403625,0.0,0.0,16.0,0.0,0.0,2.0,12.7127532958984,0.0,0.5,5.95173740386963,0.0,1.0,0.0,2.0,0.0,5.95173740386963,0.0,5.90347480773926,0.0,1.0,0.327326834201813,0.0,0.288675129413605,0.0,0.0280767232179642,4.28445720672607,0.0,5.0,-0.0164020527154207,0.0,2.27005553245544,0.0,2.25,0.00947097409516573,1.80209517478943,0.0,101.01000213623,202.214141845703,0.0,-0.00710728205740452,4.0,0.0,0.0,177.264175415039,0.81649661064148,0.0,0.0,18.0,1.0,0.0,156.362060546875,0.0,0.0,0.0,0.0,0.0,62.833869934082,0.0,0.40824830532074,1.0,2.0,2.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.34213542938232,0.0,3.27746033668518,0.0,14.0,0.0,1.96396100521088,0.0,0.0,1.92857146263123,0.0,0.0,10.0,0.0,0.0,0.0,90.5161819458008,0.0,0.0,14.3053512573242,0.0,0.0,0.0,0.0,0.0,13.3053512573242,0.0,44.2580909729004,0.0,0.0,0.0,0.0,0.0,0.0,0.0663592517375946,3.41421365737915,0.0,4.0,-0.0165898129343987,0.0,1.91421353816986,0.0,3.0,-0.0331796258687973,1.0,0.0,37.0200004577637,231.67333984375,2.0,0.0165898129343987,4.0,0.0,0.0,184.801040649414,0.5,0.0,0.0,10.0,0.0,0.0,111.886520385742,0.0,0.0,1.0,0.0,0.0,42.9221534729004,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,38.0499992370605,0.0,1.0,0.0,0.0,4.90577745437622,0.0,2.84933519363403,0.0,54.0,0.0,1.6612309217453,0.0,0.0,0.924667656421661,0.0,0.0,22.0,0.0,0.477062076330185,1.0,7.71997594833374,0.197168782353401,0.0,6.52617311477661,0.0,1.80720400810242,0.0,0.0,0.0721687823534012,5.33237028121948,0.0,4.33237028121948,0.0,0.0,0.0,0.0,0.0,3.33237051963806,0.0258236769586802,5.5355339050293,0.0,7.0,-0.00787866022437811,0.0,3.41421365737915,0.0,6.0,-0.0044085425324738,2.06066012382507,0.0,358.019989013672,256.790191650391,4.0,-0.000586994865443558,6.0,0.0,0.0,231.511245727539,1.20710682868958,0.0,-3.65888299711514e-05,56.0,0.0,0.0,192.682723999023,0.676776707172394,0.0,3.96540641784668,3.0,0.0,147.21760559082,0.353553384542465,0.0,0.0,2.0,4.0,100.870391845703,0.0,0.176776692271233,0.0
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%2Fh1-5H3,1.30857837200165,3.18048405647278,102.419998168945,15.6609668731689,0.0,0.0370370373129845,0.156742617487907,12.291130065918,0.288675129413605,6.01626539230347,0.94275861978531,227.0,0.0,5.69214963912964,0.0,0.0,3.19214963912964,0.015625,6.0,108.0,0.0600256361067295,2.43341207504272,5.0,26.7267780303955,1.56937325000763,2.69217324256897,24.8193511962891,0.0,0.0,9.1254653930664,10.4086446762085,0.61147803068161,38.3130722045898,2.87174582481384,44.9793281555176,0.308880150318146,0.0,2.22545623779297,0.0,1.84200847148895,58.5458374023438,0.168144136667252,16.6961517333984,3.36472344398499,19.0476188659668,0.00171384727582335,0.355205088853836,9.4074773788452,4.67701101303101,6.62993574142456,0.0355513580143452,10.0741443634033,0.0,876.090026855469,1226.24194335938,0.0,0.0405692979693413,3.67346930503845,0.0,0.0,1476.658203125,6.56723546981812,0.0,-0.225870013237,774.0,0.0,3.0,2230.90649414062,6.31524085998535,0.0,0.0,0.0,6.0,2508.83959960938,4.6909294128418,5.16160917282104,0.0,5.0,39.0,2415.4072265625,0.0,2.74658060073853,9.61419677734375
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,0.0,,0.125,0.0,3.46410155296326,0.0,2.0,0.0,36.0,0.0,1.15470051765442,,0.0,0.666666686534882,0.0370370373129845,0.0,24.0,0.0,0.38490018248558,0.0,6.0,0.222222223877907,0.0,6.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,3.0,0.0,,0.0,,0.0,0.0,0.0,4.24264049530029,0.0,4.16666650772095,0.0,0.0,3.0,0.0,2.22222232818604,0.0,2.12132024765015,,114.0,233.878387451172,0.0,0.0,1.33333337306976,,0.0,233.878387451172,1.5,6.0,0.0,27.0,0.0,6.0,233.878387451172,1.06066012382507,0.0,9.1254653930664,0.0,,116.939193725586,0.75,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.222222223877907,1.15470051765442,0.0,7.01965713500977,0.0,0.0370370373129845,0.222222223877907,10.2674617767334,0.0,5.92792224884033,0.666666686534882,102.0,0.0,5.69027423858643,0.0,0.0,5.8567099571228,0.0370370373129845,0.0,60.0,0.251976311206818,3.38137316703796,0.0,58.2765197753906,1.95223665237427,0.0,23.7104244232178,0.0,0.0,9.1254653930664,0.0,0.998824298381805,41.4208488464355,0.0,90.6973724365234,0.28571429848671,6.0,4.48108768463135,0.0,1.30930733680725,69.986946105957,0.298728197813034,9.46410179138184,6.42127370834351,10.0833330154419,3.46944695195361e-18,0.857142865657806,5.46410179138184,9.34938430786133,3.3950617313385,-0.149364098906517,5.154700756073,0.0,192.059997558594,1161.49096679688,0.0,-0.0746820494532585,1.5625,0.0,0.0,1349.00231933594,4.97606754302979,0.0,-3.46944695195361e-18,174.0,0.0,0.0,1878.3134765625,2.87293410301208,0.0,0.0,6.0,0.0,1810.26770019531,1.65868926048279,3.64273452758789,0.0,0.0,21.0,871.111022949219,0.0,0.829344630241394,4.97606754302979
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.288675129413605,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.77446913719177,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,2.0,0.0,2.0,-0.0784795805811882,0.0,1.0,0.0,0.0,0.0,0.0,0.0,7.01000022888184,11.6959047317505,0.0,0.0,0.0,0.0,0.0,5.77306795120239,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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%2C1-2H3,1.8323472738266,1.00886201858521,54.7400016784668,3.85120058059692,0.0,0.234708055853844,0.310301214456558,14.2652168273926,0.0,9.23765277862549,0.25,535.0,0.0294627826660872,7.16461944580078,0.0,0.0,5.09444665908813,0.0580769516527653,3.0,104.0,0.0647992268204689,3.43199157714844,2.0,30.4511604309082,2.28554344177246,0.100000001490116,30.2243385314941,0.0,4.49533557891846,2.40685200691223,1.33920276165009,1.4615181684494,36.7763748168945,0.0,32.6642150878906,0.975509405136108,0.0,1.37870669364929,2.0,0.734216749668121,29.6698150634766,0.386446088552475,15.7862462997437,1.54764199256897,18.3402652740479,-0.231090471148491,0.116078779101372,10.7027082443237,1.69841468334198,9.98810958862305,0.0437207035720348,8.87685298919678,0.0,2139.0400390625,1488.64709472656,9.0,-0.000599027262069285,6.20408153533936,0.0,0.267261236906052,1632.63549804688,7.08782720565796,3.0,0.00975646916776896,1326.0,0.0,5.0,2036.595703125,5.30308437347412,0.0,14.6993274688721,8.0,1.0,1920.20861816406,3.80213856697083,2.40871000289917,11.2608127593994,3.0,27.0,1657.91027832031,0.0,2.56817173957825,3.17280125617981
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.885919213294983,0.538451671600342,26.0200004577637,3.05891346931458,0.0,0.185395404696465,0.190371423959732,7.27350282669067,0.0,4.27670907974243,0.164266422390938,151.0,0.0,2.95327591896057,0.0,0.0,2.04558372497559,0.0598527938127518,3.0,64.0,0.0459639020264149,1.3776113986969,0.0,13.3599882125854,0.885475873947144,0.0,14.1661853790283,0.0,0.0,2.38110160827637,0.0,0.359116762876511,18.3323707580566,0.0,17.498556137085,0.194355383515358,0.0,0.53222930431366,0.0,0.238835453987122,13.498556137085,0.0153520172461867,9.09601211547852,0.707068979740143,9.55102062225342,-0.00508630322292447,0.0481125228106976,6.37700986862183,0.750154256820679,4.48148155212402,-0.00231678085401654,5.32368564605713,0.0,469.010009765625,804.59716796875,0.0,-0.000261752778897062,2.26843094825745,0.0,0.0,909.963134765625,4.43315410614014,9.0,-1.1171975529578e-05,240.0,0.0,10.0,1179.61767578125,3.60758376121521,0.0,12.4071960449219,0.0,0.0,1079.26013183594,2.79330086708069,1.44017744064331,11.3998241424561,0.0,17.0,752.67529296875,0.0,1.37313032150269,2.34362530708313
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,3.71516728401184,2.69691157341003,191.130004882812,14.8622303009033,0.0,0.349918752908707,0.494111806154251,22.0591220855713,0.0,12.8881978988647,0.8179891705513,845.0,0.0608580633997917,9.91901016235352,6.0,0.0,7.32613372802734,0.230946183204651,1.0,192.0,0.307199597358704,4.81914091110229,1.0,60.6467323303223,3.11802864074707,0.0,48.0561561584473,0.0,1.35092091560364,19.2144622802734,2.29744696617126,1.82232105731964,71.5578842163086,0.0,95.026123046875,1.06005012989044,2.0,3.1832914352417,0.0,1.40929567813873,97.2655029296875,1.16181898117065,27.9823989868164,3.98633313179016,32.5137481689453,-0.47065606713295,0.370145112276077,18.1029930114746,4.72932100296021,15.2908163070679,-0.299022048711777,16.0511131286621,4.0,3635.13989257812,2794.82080078125,5.0,0.440170526504517,8.28341865539551,1.0,0.0,3273.79467773438,13.6519556045532,5.0,-0.359921753406525,4162.0,5.0,5.0,4550.19775390625,10.9723310470581,0.907166600227356,9.02996730804443,9.0,1.0,5012.822265625,8.37149620056152,6.73656511306763,25.1398105621338,4.0,66.0,5307.51708984375,5.0,5.23039579391479,10.4795894622803
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.952015101909637,1.12200844287872,,3.23302745819092,1.0,0.321975260972977,0.435857951641083,7.83586072921753,0.0,4.8716835975647,0.25,181.0,0.159020692110062,3.80042028427124,0.0,0.0,2.74217414855957,0.159856364130974,2.0,72.0,0.137766435742378,1.9956511259079,0.0,23.5311241149902,1.02717709541321,0.0,20.775426864624,0.142857149243355,0.0,2.52506470680237,0.0,0.581731975078583,30.74365234375,0.0,21.5993919372559,0.307600766420364,0.0,0.765248000621796,0.0,0.413168996572495,20.5513858795166,0.354995012283325,10.1293916702271,1.03887152671814,10.5155553817749,-0.179683208465576,0.0328403674066067,6.66470384597778,0.891359627246857,4.24489784240723,-0.0371492840349674,6.25553274154663,0.0,302.070007324219,801.843811035156,1.0,0.132507562637329,2.34319519996643,0.0,0.666666686534882,928.041931152344,4.85859775543213,2.0,-0.112590871751308,310.0,0.0,0.0,1258.33752441406,3.76564860343933,0.200000002980232,1.31037068367004,4.0,2.0,872.698608398438,2.46063017845154,2.28916168212891,5.69378614425659,2.0,16.0,741.372985839844,1.0,1.74958980083466,2.90863704681396
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%2C1-5H3,4.89177417755127,5.11469078063965,118.220001220703,27.0625972747803,0.0,0.407764822244644,1.14778995513916,20.9199733734131,0.675528645515442,12.8877143859863,1.97892928123474,788.0,0.0721687823534012,12.926718711853,5.0,6.0,10.4827661514282,0.341478914022446,0.0,192.0,0.815297961235046,8.28645133972168,5.0,37.6468124389648,6.34908819198608,1.54697179794312,37.9925537109375,0.0,8.49854850769043,9.78886222839355,8.1234359741211,4.70547866821289,64.649284362793,4.80323028564453,76.420036315918,3.23337483406067,0.0,7.30545854568481,0.0,3.49788618087769,70.977653503418,0.507839798927307,24.5601139068604,11.6532392501831,26.0740737915039,-0.124755285680294,1.19770908355713,15.1383180618286,16.2653503417969,8.54222202301025,-0.105167910456657,16.3871917724609,0.0,5344.06005859375,2936.02026367188,8.0,0.0957601815462112,4.08163261413574,0.0,0.0,3679.90502929688,13.6240634918213,0.0,-0.180048167705536,2984.0,0.0,2.0,5937.46240234375,10.8622388839722,0.0,8.28097629547119,11.0,1.0,6675.01123046875,9.31106758117676,10.694429397583,22.0230903625488,5.0,70.0,5943.384765625,2.0,6.9972562789917,17.2132587432861
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%2C1-3H3,1.7287585735321,2.08073353767395,35.5299987792969,5.82603883743286,0.0,0.16666667163372,0.23848395049572,12.9774408340454,0.20412415266037,6.93442583084106,0.576132595539093,426.0,0.0,5.57166004180908,0.0,1.0,3.33383083343506,0.0555555559694767,4.0,106.0,0.0706150457262993,2.06583952903748,3.0,31.0361614227295,1.28309404850006,0.94494080543518,25.6121978759766,0.0,3.53533577919006,2.45254445075989,2.88494110107422,0.685382962226868,38.0025863647461,2.0800838470459,38.7770576477051,0.392142742872238,1.0,1.43263149261475,2.0,1.12360525131226,28.2801055908203,0.454747587442398,15.4578189849854,1.59116077423096,17.3553714752197,-0.245654344558716,0.103465132415295,9.9198522567749,1.47534155845642,7.51300716400146,-0.0653489530086517,9.30275917053223,0.0,1101.0400390625,1299.17041015625,0.0,0.163060948252678,4.73338222503662,0.0,0.81649661064148,1477.47668457031,7.37979888916016,8.0,-0.078241765499115,1040.0,1.0,10.0,1996.11413574219,5.11881542205811,0.0,9.90748405456543,0.0,1.0,1908.12280273438,3.89253330230713,4.12805366516113,14.4015293121338,2.0,31.0,1540.85986328125,1.0,2.48553776741028,5.11439657211304
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.56891417503357,0.0,1.14982986450195,0.0,14.0,0.0,0.471404522657394,0.0,0.0,0.16666667163372,0.0,0.0,10.0,0.0,0.0,0.0,4.0,0.0,0.333333343267441,3.0,0.0,2.82842707633972,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,4.0,0.0,0.0,1.91421353816986,0.0,3.0,0.0,1.0,0.0,69.0,119.528099060059,0.0,0.0,4.0,0.0,0.0,94.182228088379,0.5,0.0,0.0,10.0,2.0,2.0,58.7082901000977,0.0,0.0,1.0,0.0,0.0,24.290111541748,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,2.71424865722656,1.58440625667572,68.2799987792969,12.2583503723145,0.0,0.175925925374031,0.422030478715897,10.5443086624146,0.0,5.98503732681274,0.627484321594238,267.0,0.0,4.61456966400146,0.0,0.0,3.45024061203003,0.0642361119389534,6.0,110.0,0.12639494240284,2.50855207443237,1.0,23.4578647613525,1.74504494667053,0.0,23.9373016357422,0.0,1.22054314613342,13.8563365936279,2.41710042953491,0.994504392147064,36.0993919372559,0.0,43.649845123291,0.587092876434326,0.0,1.39562058448792,0.0,0.618575513362885,45.0296783447266,0.309093177318573,14.438793182373,2.01969695091248,14.9173555374146,-0.0666496306657791,0.151394695043564,9.51974487304688,2.57593584060669,5.65289258956909,0.0117470845580101,8.94760608673096,0.0,581.049987792969,1326.71350097656,0.0,-0.0187786258757114,2.390625,0.0,0.0,1627.68225097656,7.82905960083008,6.0,-0.213257566094398,691.0,0.0,9.0,2438.22290039062,7.05717468261719,0.0,5.15518665313721,0.0,4.0,2680.447265625,5.87548542022705,4.21336126327515,15.9953508377075,1.0,39.0,2227.60888671875,2.0,3.91169095039368,7.70416402816772
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.70412415266037,0.333333343267441,0.0,1.88561809062958,0.0,0.16666667163372,0.235702261328697,5.61880207061768,0.0,3.40470051765442,0.0833333358168602,90.0,0.0,2.34715056419373,0.0,0.0,1.65868926048279,0.0555555559694767,0.0,50.0,0.0641500279307365,1.13290584087372,0.0,10.0,0.756600141525269,0.0,11.0,0.0,0.0,1.0,0.0,0.303561210632324,14.0,0.0,12.0,0.153877794742584,0.0,0.38490018248558,0.0,0.16666667163372,6.0,0.0,6.81155490875244,0.5,6.69421482086182,0.0,0.0277777779847383,4.96632671356201,0.513200223445892,2.93877553939819,0.0,4.08907318115234,0.0,271.0,575.871765136719,0.0,0.0,1.38271605968475,0.0,0.0,650.17529296875,3.46632647514343,8.0,0.0,109.0,0.0,8.0,835.183166503906,2.85758924484253,0.0,11.6786317825317,0.0,0.0,681.418579101562,2.31649661064148,0.942809045314789,8.59655952453613,0.0,12.0,303.666290283203,0.0,1.14011943340302,1.5
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%2C1-4H3,4.42493104934692,3.89808940887451,118.220001220703,28.6168689727783,0.0,1.47153115272522,2.99700427055359,15.5999813079834,0.441747069358826,9.26879119873047,2.15856170654297,373.0,0.589479744434357,9.41183185577393,5.0,7.0,7.8988299369812,0.980714797973633,0.0,162.0,1.66323065757751,6.18051719665527,4.0,30.6468143463135,4.85979270935059,1.15949189662933,30.9925518035889,0.0,3.27918672561646,9.97220706939697,8.59029293060303,3.60707902908325,53.6492881774902,4.977219581604,72.5191421508789,2.330322265625,0.0,5.80818510055542,0.0,2.61490654945374,69.8549652099609,0.544784069061279,19.447229385376,8.88332939147949,19.3222351074219,-0.104785472154617,0.95882749557495,11.8789520263672,12.9763450622559,5.32544374465942,-0.146707057952881,12.8060855865479,0.0,2599.06005859375,2356.39990234375,2.0,0.0356549620628357,1.97025585174561,0.0,0.0,3067.08764648438,12.4038457870483,0.0,-0.0453006103634834,1280.0,0.0,3.0,4950.5283203125,9.7453966140747,0.0,2.14426136016846,2.0,1.0,5953.7763671875,8.06282424926758,10.7790355682373,11.5696105957031,5.0,63.0,5376.9755859375,3.0,6.23859453201294,17.9260177612305
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.144337564706802,0.288675129413605,29.2600002288818,0.492799282073975,0.0,0.0,0.0,7.26720476150513,0.0,4.30486822128296,0.0,105.0,0.0,2.74307560920715,0.0,0.0,1.5977611541748,0.0,0.0,36.0,0.0,0.834212124347687,2.0,10.7199764251709,0.564294874668121,0.125,9.6923589706421,1.0,3.65134453773499,0.0,0.0,0.21401558816433,9.66474056243896,0.0,8.66474056243896,0.111803397536278,0.0,0.182574182748795,0.0,0.129099443554878,7.66474103927612,0.053813599050045,7.81999111175537,0.193649172782898,10.0,-0.0235660187900066,0.0,4.80806064605713,0.220386534929276,7.11111116409302,-0.00540859717875719,3.38962864875793,0.0,751.02001953125,453.650329589844,6.0,0.0014878319343552,7.0,1.0,0.0,437.847290039062,2.10095357894897,0.0,0.000510912039317191,149.0,0.0,0.0,433.594543457031,1.24950933456421,0.0,6.12046384811401,4.0,0.0,374.223999023438,0.901047587394714,0.40824830532074,0.0,4.0,8.0,307.020416259766,0.0,0.27629292011261,0.433012694120407
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,0.40824830532074,46.3300018310547,0.0,0.0,0.0,0.0,3.01016235351562,0.0,1.19931364059448,0.0,19.0,0.0,0.770878255367279,0.0,0.0,0.166267320513725,0.0,0.0,16.0,0.0,0.0,1.0,6.49444532394409,0.0,0.0,5.02445030212402,1.0,0.5,0.0,0.0,0.0,4.88583660125732,0.0,2.88555788993835,0.0,0.0,0.0608580633997917,0.0,0.149071201682091,0.0,0.195165738463402,4.28445720672607,0.0,5.0,-0.13063557446003,0.0,2.27005553245544,0.0,2.25,0.0570457205176353,1.80209517478943,0.0,80.0299987792969,117.620849609375,0.0,-0.023993007838726,4.0,1.0,0.0,103.590843200684,0.81649661064148,0.0,0.0,18.0,0.0,0.0,90.324577331543,0.0,0.0,0.0,0.0,1.0,32.3028564453125,0.0,0.40824830532074,0.0,0.0,2.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.973315417766571,0.89516818523407,,2.95225691795349,1.0,0.170103460550308,0.256364077329636,8.92744255065918,0.0,5.30963277816772,0.117851130664349,261.0,0.0,3.80571627616882,0.0,0.0,2.52325201034546,0.0737416818737984,1.0,78.0,0.0778678804636002,1.60636961460114,0.0,17.7999401092529,1.03550899028778,0.0,18.3570995330811,0.0,0.0,2.18224716186523,0.0,0.420228838920593,24.3818283081055,0.0,22.7141990661621,0.175596728920937,0.0,0.627356469631195,0.0,0.36455824971199,16.2432613372803,0.208152368664742,11.3804693222046,0.695948123931885,12.4567470550537,-0.0563267841935158,0.0304290316998959,7.75402021408081,0.71141517162323,6.07438039779663,-0.0625165328383446,6.73697376251221,2.0,784.049987792969,899.238098144531,2.0,-0.0144907310605049,3.76923084259033,0.0,0.0,1001.50677490234,5.2795991897583,5.0,0.0242915917187929,485.0,1.0,6.0,1271.64916992188,4.08253812789917,0.0,6.93297576904297,3.0,0.0,1126.97546386719,3.06923675537109,1.79343962669373,7.89757919311523,1.0,20.0,779.963806152344,1.0,1.78118598461151,2.44252419471741
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,0.875813364982605,2.18682599067688,32.5900001525879,5.01118803024292,0.0,0.0680413842201233,0.175366476178169,10.4716148376465,0.25,5.32543992996216,0.117851130664349,200.0,0.0,4.66975975036621,1.0,1.0,2.29582524299622,0.0240562614053488,3.0,78.0,0.0665826052427292,1.57055389881134,2.0,32.5599632263184,0.820127427577972,1.14471423625946,20.5679378509521,0.0,2.81981444358826,2.94168281555176,2.45847105979919,0.425801187753677,32.357250213623,2.38110160827637,30.3017807006836,0.22048357129097,2.0,1.11561226844788,0.0,1.20851135253906,36.5125350952148,0.209290400147438,12.3449354171753,1.39513182640076,14.0625,-0.116025291383266,0.0166666675359011,7.33733558654785,1.32307195663452,5.55765581130981,0.0543715469539165,7.37670469284058,1.0,489.040008544922,1033.68347167969,0.0,-0.0209574215114117,4.42361116409302,0.0,0.0,1156.97143554688,4.85138034820557,3.0,-0.108340352773666,448.0,1.0,5.0,1535.26586914062,3.65645432472229,0.0,1.79389321804047,0.0,0.0,1379.13293457031,2.47248840332031,2.94117164611816,7.49349641799927,2.0,21.0,1160.30908203125,1.0,1.29035663604736,4.09966707229614
InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,1.23978161811829,1.24845516681671,75.9599990844727,4.14788961410522,0.0,0.0680413842201233,0.135508760809898,9.00554370880127,0.0,4.6975154876709,0.20412415266037,208.0,0.0,3.0011670589447,1.0,0.0,1.72996127605438,0.0240562614053488,3.0,74.0,0.0313375033438206,1.18237721920013,2.0,19.8178520202637,0.714371144771576,0.111111111938953,18.6017646789551,0.0,2.00593781471252,2.40685200691223,2.05947661399841,0.336849838495255,25.1514129638672,0.0,24.5428504943848,0.178174614906311,0.0,0.492379188537598,1.0,0.335278689861298,25.7321262359619,0.342639356851578,12.1293916702271,0.641410350799561,14.0625,-0.128971055150032,0.0259728021919727,7.54091262817383,0.648192048072815,6.66666650772095,-0.0384424291551113,6.76525354385376,1.0,544.059997558594,733.832153320312,1.0,-0.0667934566736221,4.42361116409302,0.0,0.622369885444641,816.767700195312,4.47721195220947,3.0,0.0453846454620361,454.0,1.0,6.0,1059.64514160156,3.78550004959106,0.25,2.33481526374817,0.0,2.0,1036.65515136719,2.85757112503052,2.03685593605042,7.18844223022461,3.0,21.0,878.486267089844,1.0,1.7507758140564,3.16421484947205
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,1.27523279190063,0.945705771446228,40.5400009155273,2.72201633453369,0.0,0.0833333358168602,0.107038088142872,12.329610824585,0.0,7.41583490371704,0.0833333358168602,343.0,0.0,5.03468084335327,1.0,0.0,3.20450973510742,0.0277777779847383,2.0,84.0,0.0320644564926624,2.29928851127625,0.0,36.3344345092773,1.51010203361511,0.0,24.0662136077881,0.0,0.0,0.685006737709045,0.0,0.877377927303314,29.0068683624268,0.0,28.8810997009277,0.436116397380829,2.0,0.743748545646667,0.0,0.36873984336853,30.6373195648193,0.373131155967712,14.0875759124756,1.05117642879486,17.0526313781738,-0.168569728732109,0.0372678004205227,9.16823387145996,1.15451741218567,9.83364868164062,-0.0904469639062881,7.44298601150513,0.0,1102.05004882812,1153.22277832031,7.0,0.125722497701645,6.81656789779663,1.0,0.0,1251.40393066406,5.2708568572998,4.0,-0.0274673625826836,846.0,1.0,5.0,1534.23889160156,4.12040996551514,0.0,15.6577882766724,3.0,1.0,1555.71618652344,3.07757043838501,1.66449689865112,10.6466913223267,4.0,23.0,1372.50964355469,1.0,2.05220913887024,2.31749081611633
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.144337564706802,0.20412415266037,0.0,0.492799282073975,0.0,0.102062076330185,0.0721687823534012,5.22775173187256,0.0,3.06602072715759,0.0,60.0,0.0,1.88649046421051,0.0,0.0,1.3057347536087,0.0320750139653683,1.0,34.0,0.0226804614067078,0.745271801948547,0.0,15.7127532958984,0.425320863723755,0.0,9.95173740386963,0.0,0.0,0.0,0.0,0.134448006749153,10.9517374038696,0.0,10.9034748077393,0.0514344498515129,1.0,0.269713371992111,0.0,0.117851130664349,6.90347480773926,0.0492447726428509,5.81999111175537,0.272154480218887,6.125,-0.0244551729410887,0.0,3.9318516254425,0.179808929562569,3.11111116409302,-0.00094050879124552,2.91228413581848,0.0,169.009994506836,405.990844726562,1.0,0.000690620683599263,1.79999995231628,0.0,0.0,422.194244384766,2.30209517478943,5.0,7.97899265307933e-05,64.0,0.0,5.0,472.745483398438,1.59538793563843,0.0,7.73231601715088,0.0,0.0,342.472320556641,1.10517168045044,0.492799282073975,3.96540641784668,1.0,7.0,126.100547790527,0.0,0.348461717367172,0.594861328601837
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,2.16280579566956,1.21379792690277,52.0099983215332,8.51816654205322,1.0,0.376550942659378,0.696713507175446,9.20382785797119,0.0,5.15892505645752,0.447758078575134,193.0,0.0279508493840694,4.01978397369385,0.0,0.0,2.98564219474792,0.109435893595219,3.0,90.0,0.176788255572319,2.21493148803711,2.0,17.4399528503418,1.45376932621002,0.25,19.3294811248779,0.5,1.69010984897614,7.73231601715088,4.32634162902832,0.82646131515503,29.2432613372803,0.0,30.1604080200195,0.454105347394943,0.0,1.256875872612,0.0,0.567162871360779,24.855655670166,0.212462276220322,11.2840929031372,1.87188005447388,11.1111106872559,-0.167562410235405,0.138828083872795,7.68154048919678,2.27084279060364,4.03292179107666,0.0983444154262543,7.23468542098999,0.0,660.039978027344,1157.70361328125,0.0,-0.054496880620718,1.67521369457245,1.0,0.0,1407.697265625,6.49244403839111,4.0,0.027548449113965,379.0,1.0,6.0,2111.23706054688,5.69810485839844,0.63245552778244,2.94168281555176,0.0,0.0,2054.01171875,4.6434006690979,3.27664303779602,8.6147813796997,1.0,28.0,1542.21044921875,1.0,3.21870398521423,5.67562961578369
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,7.58908414840698,5.35378885269165,,32.1286849975586,1.0,0.42017012834549,1.0168741941452,35.3467788696289,0.144337564706802,19.7898139953613,1.97828781604767,1949.0,0.0255155190825462,16.1167888641357,5.0,4.0,11.8547830581665,0.15311436355114,6.0,314.0,0.288151621818542,7.91240072250366,10.0,69.7335815429688,5.23556709289551,4.86904907226562,70.0029449462891,0.0,11.3853521347046,0.0,31.4605026245117,3.19531607627869,106.564834594727,1.52262949943542,132.407928466797,1.83800458908081,0.0,5.65123605728149,4.0,2.74674010276794,139.094329833984,1.57845425605774,43.6701164245605,7.33929777145386,50.0065498352051,-0.67102986574173,0.608193039894104,27.730884552002,9.17217445373535,21.3266181945801,-0.0665315091609955,26.2581615447998,1.0,11219.16015625,4639.70068359375,4.0,-0.17443685233593,10.9301128387451,2.0,4.34366083145142,5550.14892578125,23.0372104644775,0.0,0.328104496002197,13890.0,4.0,10.0,8151.9091796875,17.5672569274902,1.12468266487122,7.36364269256592,5.0,3.0,9528.9716796875,14.4076108932495,13.6870145797729,31.4953594207764,12.0,115.0,9738.9296875,8.0,10.5255298614502,20.7300090789795
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,0.666666686534882,37.2999992370605,0.0,0.0,0.0,0.0,4.200599193573,0.0,2.0257134437561,0.333333343267441,24.0,0.0,1.73519885540009,1.0,0.0,0.560031235218048,0.0,0.0,22.0,0.0,0.0,0.0,22.9744453430176,0.0,0.0,9.56765842437744,0.0,0.0,1.0,0.0,0.0,19.0548820495605,0.0,15.7279424667358,0.0,2.0,0.437030732631683,0.0,0.423858374357224,0.0,0.332954734563828,5.154700756073,0.0,6.0,-0.10978115350008,0.067763090133667,2.64273452758789,0.0,2.22222232818604,-0.157440677285194,2.48803377151489,0.0,19.0400009155273,210.162460327148,0.0,0.100744463503361,3.0,0.0,0.0,200.022796630859,1.33333337306976,0.0,0.0,29.0,1.0,0.0,194.496383666992,0.0,0.0,0.0,0.0,1.0,98.8671493530273,0.0,1.33333337306976,0.0,1.0,4.0,0.0,1.0,0.0,0.0
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%2C16-17H2,1.29687428474426,1.35105729103088,52.0400009155273,4.61595249176025,0.0,0.136082768440247,0.368390560150146,10.593695640564,0.0,5.89441823959351,0.333333343267441,274.0,0.0,4.70290756225586,0.0,0.0,3.19262623786926,0.0481125228106976,6.0,86.0,0.116352938115597,2.00318169593811,0.0,33.1454849243164,1.32037937641144,0.0,22.2358455657959,0.0,0.0,4.50854015350342,0.0,0.750921726226807,33.4716911315918,0.0,37.3562355041504,0.380648612976074,2.0,1.29484522342682,0.0,0.729695737361908,24.1393203735352,0.0922558382153511,12.4138488769531,1.36088800430298,13.4320983886719,-0.0219810679554939,0.109108947217464,8.05855083465576,1.53873026371002,5.76000022888184,-0.0463068820536137,7.5029935836792,0.0,628.039978027344,1203.39184570312,1.0,0.0321035832166672,3.48444437980652,0.0,0.0,1366.18395996094,6.08022594451904,6.0,-0.00403363490477204,552.0,0.0,10.0,1817.27648925781,4.21766519546509,0.0,7.25204372406006,1.0,0.0,1670.65222167969,3.41826200485229,2.9750542640686,15.8385400772095,0.0,24.0,1161.79333496094,0.0,2.09337735176086,3.38035488128662
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.577350258827209,29.2600002288818,0.0,0.0,0.0,0.0,3.02456378936768,0.0,1.15262603759766,0.0,9.0,0.0,0.963611364364624,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,2.0,4.71997594833374,0.0,0.5,3.69235849380493,1.0,0.0,0.0,0.0,0.0,3.33237051963806,0.0,0.0,0.0,0.0,0.0,0.0,0.258198887109756,0.0,0.0596734099090099,3.5773503780365,0.0,4.0,-0.0337235257029533,0.0,1.73205077648163,0.0,1.33333337306976,0.0038868214469403,1.73205077648163,0.0,109.019996643066,103.269302368164,0.0,0.0,,1.0,0.0,84.2656784057617,0.0,0.0,0.0,9.0,0.0,0.0,68.8070449829102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.239276692271233,0.0,24.0599994659424,0.0,2.0,0.0,0.0,7.24264049530029,0.0,4.37132024765015,0.0,122.0,0.0,2.56066012382507,0.0,0.0,1.43566012382507,0.0,0.0,34.0,0.0,0.70710676908493,2.0,10.7199764251709,0.364276707172394,0.111111111938953,9.6923589706421,0.0,3.37623620033264,0.0,0.0,0.213388353586197,8.66474056243896,0.0,7.66474103927612,0.119638346135616,0.0,0.0,0.0,0.0,6.66474103927612,0.0592663437128067,7.65685415267944,0.0,10.0,-0.00691558886319399,0.0,4.91421365737915,0.0,9.0,-0.0337733179330826,3.12132024765015,0.0,751.02001953125,420.019256591797,6.0,0.00616881065070629,9.14285755157471,0.0,0.0,392.238128662109,1.95710682868958,0.0,0.00406665913760662,165.0,0.0,0.0,350.513763427734,1.20710682868958,0.0,5.29643678665161,4.0,0.0,302.890960693359,0.728553414344788,0.0,0.0,4.0,7.0,253.846069335938,0.0,0.426776707172394,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.93403172492981,0.622008442878723,26.0200004577637,2.38298654556274,0.0,0.185395404696465,0.190371423959732,7.27350282669067,0.0,4.2707257270813,0.0833333358168602,168.0,0.0,2.98803377151489,0.0,0.0,2.01780605316162,0.0598527938127518,3.0,64.0,0.0459639020264149,1.30617260932922,0.0,13.3599882125854,0.884900152683258,0.0,14.1661853790283,0.0,0.0,1.31037068367004,0.0,0.386894524097443,18.3323707580566,0.0,16.3323707580566,0.202374130487442,0.0,0.496011286973953,0.0,0.262891709804535,11.1661853790283,0.0153829231858253,9.09601211547852,0.580187559127808,9.55102062225342,-0.00502963876351714,0.0277777779847383,6.36017322540283,0.61141961812973,4.48148155212402,-0.00247413129545748,5.41804218292236,0.0,469.010009765625,784.761596679688,0.0,-0.00018102556350641,2.47933888435364,0.0,0.0,881.181762695312,4.37700986862183,9.0,-6.58309363643639e-06,252.0,0.0,10.0,1130.16564941406,3.36283898353577,0.0,12.7816572189331,0.0,0.0,993.270812988281,2.78210639953613,1.35105729103088,11.7084808349609,0.0,16.0,656.499389648438,0.0,1.50921308994293,1.84945595264435
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,4.68613719940186,0.0,2.51933932304382,0.0,19.0,0.0,2.13103771209717,0.0,0.0,1.04978132247925,0.0,0.0,16.0,0.0,0.0,0.0,28.1382598876953,0.0,0.0,9.85521221160889,0.0,0.0,0.0,0.0,0.0,17.5679664611816,0.0,17.4255065917969,0.0,3.0,0.595170080661774,0.0,0.524890661239624,0.0,0.152642473578453,4.28445720672607,0.0,5.0,-0.0496864542365074,0.0,2.27005553245544,0.0,2.25,-0.0685682073235512,1.80209517478943,0.0,29.0300006866455,242.588073730469,1.0,0.0419334247708321,4.0,0.0,0.0,218.266159057617,0.81649661064148,0.0,0.0,18.0,0.0,0.0,180.682388305664,0.0,0.0,0.0,0.0,0.0,68.0624389648438,0.0,0.40824830532074,1.0,2.0,2.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.246399641036987,0.20412415266037,32.6699981689453,0.492799282073975,0.0,0.0,0.0,5.54531621932983,0.0,3.51502966880798,0.0,70.0,0.0,2.44952630996704,0.0,0.0,1.69792556762695,0.0,0.0,38.0,0.0,1.13564145565033,0.0,10.4944448471069,0.757076680660248,0.0,10.2458248138428,0.0,0.0,0.0,0.0,0.502847373485565,11.218207359314,0.0,12.3289251327515,0.0788675099611282,0.0,0.182246178388596,0.0,0.100000001490116,4.99655437469482,0.058386106044054,6.52709770202637,0.207735031843185,7.11111116409302,-0.0322696194052696,0.0,4.43185186386108,0.182246178388596,3.92000007629395,0.029028968885541,3.26583743095398,1.0,369.029998779297,392.864410400391,6.0,-0.0205108150839806,2.38016533851624,1.0,0.0,410.619842529297,2.55209517478943,0.0,-0.00502320751547813,88.0,0.0,0.0,453.736053466797,1.77216470241547,1.0,8.25481796264648,4.0,1.0,475.236450195312,1.23017168045044,0.492799282073975,0.0,2.0,11.0,118.212493896484,0.0,0.85364317893982,0.594861328601837
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%29,1.27782678604126,1.30341649055481,62.0499992370605,3.05545926094055,0.0,0.0680413842201233,0.164266422390938,13.7495250701904,0.0,7.77417659759521,0.117851130664349,515.0,0.0,5.65660810470581,2.0,1.0,3.23043608665466,0.0240562614053488,3.0,98.0,0.0375895611941814,1.99568200111389,3.0,24.6833953857422,1.28453171253204,0.391486763954163,23.660737991333,0.0,4.56919622421265,2.10347986221313,2.45879077911377,0.685038149356842,29.5462970733643,0.0,29.2655773162842,0.386277556419373,0.0,0.721770942211151,1.0,0.645370423793793,24.4911079406738,0.370870351791382,16.3720321655273,0.714346528053284,20.0454540252686,-0.201298296451569,0.0152145158499479,10.5240755081177,0.695985853672028,11.5226335525513,-0.0132272681221366,8.89262199401855,1.0,1939.0400390625,1179.01049804688,5.0,0.0804787576198578,9.03686046600342,0.0,0.436435788869858,1254.95373535156,6.29156684875488,3.0,-0.0860458984971046,1411.0,1.0,7.0,1489.21276855469,4.4073281288147,0.0,11.5481672286987,4.0,0.0,1400.05920410156,3.31545758247375,2.15085911750793,12.0373210906982,3.0,26.0,1169.48181152344,1.0,2.02451276779175,2.55666494369507
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%2C1-4H3,1.60180592536926,1.40824830532074,6.48000001907349,3.60032296180725,0.0,0.16666667163372,0.214076176285744,12.2203359603882,0.0,6.58590936660767,0.333333343267441,364.0,0.0,5.29852533340454,0.0,0.0,3.31372451782227,0.0555555559694767,4.0,94.0,0.0641289129853249,2.0595850944519,4.0,19.7199764251709,1.34905076026917,0.908560276031494,20.9971122741699,0.0,6.56572437286377,1.53261888027191,3.11060929298401,0.846605122089386,27.6647415161133,0.0,26.6647415161133,0.462066680192947,0.0,1.37668943405151,0.0,0.831987082958221,20.3323707580566,0.166427701711655,13.8280630111694,1.26497995853424,15.3900003433228,-0.112346433103085,0.149071201682091,9.05855083465576,1.19495368003845,7.13580226898193,0.0193568989634514,8.28534698486328,0.0,1422.02001953125,1239.6875,1.0,0.0122478641569614,4.5,2.0,0.0,1389.14331054688,6.33510780334473,8.0,0.00971546303480864,816.0,0.0,10.0,1820.95654296875,4.65260648727417,0.0,11.8767204284668,1.0,0.0,1712.71203613281,3.58629703521729,2.89393281936646,14.3116302490234,0.0,26.0,1298.74731445312,0.0,2.48700189590454,3.25243210792542
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%29,9.35339832305908,8.81057643890381,426.420013427734,32.1558609008789,2.0,0.33791571855545,0.937020421028137,30.2115345001221,1.15470051765442,18.6347312927246,2.54207372665405,2634.0,0.0,15.2974863052368,6.0,0.0,10.2356443405151,0.125863581895828,14.0,326.0,0.275738030672073,7.05727195739746,0.0,97.0624465942383,5.0102219581604,0.0,103.401390075684,0.0,0.0,0.0,0.0,3.15249872207642,131.952713012695,0.0,144.746276855469,2.10343360900879,0.0,4.7367959022522,0.0,2.83245873451233,158.181365966797,1.35550630092621,42.8607139587402,5.80765914916992,47.478458404541,-0.485535621643066,0.539522230625153,26.7500953674316,7.16057634353638,17.8752002716064,-0.0484974086284637,28.9362106323242,2.0,4263.259765625,5111.92529296875,0.0,-0.193183839321136,10.52734375,0.0,0.0,6165.72900390625,21.4594135284424,10.0,-0.0436845421791077,17325.0,0.0,26.0,9326.4580078125,17.9481086730957,0.0,9.36526298522949,0.0,10.0,10151.154296875,15.1876564025879,14.4179229736328,37.7282447814941,0.0,110.0,9572.197265625,6.0,10.9210119247437,21.3481788635254
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12959432601929,0.0,2.19801902770996,0.0,24.0,0.0,1.0765768289566,0.0,0.0,0.534522473812103,0.0,0.0,14.0,0.0,0.303045749664307,0.0,20.4255065917969,0.0,0.0,7.90347480773926,0.0,0.0,0.0,0.0,0.0,6.90347480773926,0.0,5.90347480773926,0.0,2.0,0.0,0.0,0.0,8.71275329589844,0.0772592276334763,4.12132024765015,0.0,5.0,-0.0332078598439693,0.0,2.41421365737915,0.0,4.0,0.0113530382514,1.35355341434479,0.0,44.0200004577637,206.063125610352,1.0,-0.0365978591144085,4.0,0.0,0.0,174.897933959961,0.70710676908493,0.0,0.0198230687528849,20.0,1.0,1.0,125.042137145996,0.353553384542465,0.0,2.38110160827637,0.0,0.0,74.689338684082,0.0,0.0,0.0,1.0,2.0,28.1061096191406,0.0,0.0,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.0,5.74268054962158,0.353553384542465,2.85617733001709,0.0,24.0,0.0,3.53213882446289,0.0,0.0,1.36370599269867,0.0,0.0,24.0,0.0,0.0,0.0,36.8510131835938,0.0,0.0,12.8069496154785,0.0,0.0,0.0,0.0,0.0,37.9452095031738,0.0,26.1382598876953,0.0,4.0,1.54629719257355,0.0,2.09263730049133,0.0,0.190266981720924,5.207106590271,0.584445416927338,6.0,-0.0728515684604645,0.0,2.56066012382507,0.0,1.63265311717987,-0.0749565586447716,2.91421365737915,0.0,19.0400009155273,378.140472412109,1.0,0.0526746362447739,5.33333349227905,0.0,0.0,374.143127441406,1.06066012382507,0.0,0.0,28.0,0.0,0.0,400.327880859375,0.0,0.0,0.0,0.0,0.0,128.86604309082,0.0,1.06066012382507,0.0,2.0,3.0,0.0,0.0,0.0,0.353553384542465
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,1.36354494094849,2.66583180427551,107.589996337891,3.03774213790894,2.0,0.16666667163372,0.165963649749756,11.4252815246582,0.353553384542465,6.50804281234741,0.0,444.0,0.0559016987681389,4.6284875869751,1.0,0.0,2.70034766197205,0.0645284727215767,0.0,98.0,0.0581285208463669,1.7373263835907,0.0,28.4405288696289,1.01635885238647,0.0,24.9331035614014,0.365148365497589,0.0,0.598408460617065,0.0,0.560745537281036,38.0726661682129,0.0,25.7217102050781,0.362473607063293,0.0,0.543943524360657,0.0,0.504339337348938,25.2930908203125,0.617892742156982,15.8804693222046,0.640296638011932,19.0476188659668,-0.349193751811981,0.0,9.75983905792236,0.551119387149811,9.20918369293213,0.0281930826604366,9.66361618041992,1.0,1180.09997558594,964.361877441406,7.0,0.115501619875431,9.58579921722412,1.0,0.0,1051.25830078125,5.41651582717896,0.0,-0.260361552238464,1197.0,2.0,0.0,1306.33959960938,4.00667381286621,1.21644043922424,6.35985279083252,4.0,0.0,1065.79455566406,2.9625608921051,2.19603204727173,5.5662636756897,4.0,21.0,1032.16345214844,3.0,1.67722547054291,2.64943552017212
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.577350258827209,26.0200004577637,1.13807117938995,,0.0833333358168602,0.16666667163372,4.88675117492676,0.0,2.61004233360291,0.0,58.0,0.0,1.91068363189697,,0.0,1.07735025882721,0.0277777779847383,2.0,36.0,0.0438152849674225,0.566452920436859,1.0,8.35998821258545,0.414672315120697,0.0,8.16618537902832,0.0,1.63299322128296,0.333333343267441,1.0,0.087630569934845,10.3323707580566,0.0,7.33237028121948,0.0,,0.303561210632324,,0.262891709804535,2.16618514060974,0.0168173983693123,5.98312759399414,0.239411175251007,6.125,-0.00572856608778238,0.0,3.78769373893738,0.286372244358063,2.51999998092651,-0.0038037549238652,3.3650438785553,,233.009994506836,381.779815673828,0.0,-0.000120649856398813,1.79999995231628,,0.0,402.901947021484,2.30453038215637,4.0,0.00435938173905015,62.0,0.0,5.0,478.589752197266,1.4267463684082,0.0,3.30192732810974,0.0,,320.166900634766,1.30473780632019,0.81649661064148,5.65685415267944,1.0,7.0,85.6713714599609,0.0,0.333333343267441,0.760079681873322
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,0.40824830532074,53.310001373291,0.0,0.0,0.0,0.0,3.13991904258728,0.0,1.3216814994812,0.0,31.0,0.0,0.589670360088348,1.0,0.0,0.194963529706001,0.0,0.0,20.0,0.0,0.0789344683289528,0.0,7.90892601013184,0.0,0.0,6.16246128082275,0.0,1.0,0.0,0.333333343267441,0.0,7.21349287033081,0.0,3.49827718734741,0.0,0.0,0.0263523142784834,1.0,0.0456435456871986,2.49827718734741,0.231235846877098,4.99156379699707,0.0186339002102613,6.0,-0.199081853032112,0.0,2.77005553245544,0.0,3.20000004768372,0.109469585120678,2.18252205848694,0.0,70.0299987792969,143.075759887695,0.0,-0.0193323809653521,5.33333349227905,0.0,0.5,128.020935058594,0.866025388240814,0.0,-0.00667327595874667,32.0,2.0,0.0,116.228851318359,0.577350258827209,0.0,0.0,0.0,0.0,68.804931640625,0.0,0.288675129413605,0.5,0.0,3.0,37.8926086425781,1.0,0.0,0.288675129413605
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,1.36995851993561,1.39516818523407,43.3699989318848,4.3356409072876,0.0,0.151374712586403,0.291233360767365,10.4811973571777,0.0,5.69029808044434,0.284517794847488,316.0,0.0,4.27145290374756,0.0,0.0,2.69974112510681,0.0518340393900871,5.0,90.0,0.0881382301449776,1.76791286468506,0.0,36.1089019775391,1.06872153282166,0.0,24.8407764434814,0.0,0.0,3.08133912086487,0.0,0.533206284046173,36.9063415527344,0.0,38.7280426025391,0.22688926756382,2.0,0.91360330581665,1.0,0.591416001319885,34.7267036437988,0.232480511069298,13.1209554672241,1.06673061847687,14.4099721908569,-0.0574504658579826,0.0509984381496906,8.55855083465576,1.11805987358093,6.43787002563477,-0.0544153526425362,7.91611242294312,0.0,370.059997558594,1047.96740722656,0.0,0.0108154136687517,3.99583768844604,0.0,0.333333343267441,1191.30029296875,6.07945203781128,7.0,-0.0737953186035156,667.0,0.0,12.0,1572.40515136719,4.59700202941895,0.0,6.39426708221436,0.0,2.0,1460.42578125,3.56158638000488,2.78576731681824,13.0106897354126,0.0,25.0,1075.4404296875,0.0,2.30855226516724,3.45401000976562
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,2.1840455532074,1.36557853221893,121.839996337891,7.55215978622437,4.0,0.213173180818558,0.40759339928627,10.2735023498535,0.0,6.18140935897827,0.328532844781876,307.0,0.0,4.7612886428833,0.0,0.0,3.44855713844299,0.0801875367760658,1.0,102.0,0.118465080857277,2.51151442527771,0.0,21.5199165344238,1.75686252117157,0.0,22.8280372619629,0.0,0.0,8.66150188446045,0.0,0.997799277305603,33.8217811584473,0.0,35.1265335083008,0.55283260345459,0.0,1.17085099220276,0.0,0.578846037387848,31.1541519165039,0.331382423639297,13.4054126739502,1.62696886062622,13.9591836929321,-0.218105524778366,0.093932494521141,9.14786720275879,1.97110533714294,5.78000020980835,0.0462476462125778,8.48842716217041,0.0,1102.06994628906,1365.42236328125,0.0,-0.00252450932748616,2.88000011444092,0.0,0.0,1621.07409667969,7.0207691192627,5.0,0.0320469290018082,670.0,1.0,5.0,2306.42822265625,6.17600011825562,0.0,6.08364343643188,2.0,0.0,2340.3525390625,4.92845678329468,3.07395315170288,8.4934778213501,2.0,31.0,1886.13647460938,2.0,3.52726078033447,5.23067235946655
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,1.60356748104095,0.0,6.0,0.0,0.909137308597565,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,18.4255065917969,0.0,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.104592353105545,2.70710682868958,0.0,3.0,-0.0697282329201698,0.0,1.41421353816986,0.0,2.0,0.0174320582300425,0.70710676908493,0.0,10.0200004577637,91.8749542236328,1.0,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,4.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,1.56066012382507,9.22999954223633,0.0,0.0,0.0,0.0,4.90824842453003,0.353553384542465,2.11237239837646,0.0,24.0,0.0,2.31649661064148,0.0,1.0,0.61237245798111,0.0,0.0,24.0,0.0,0.0,4.0,6.77446889877319,0.0,2.44948983192444,5.66418409347534,0.0,0.0,0.0,0.0,0.0,7.99627590179443,3.36358571052551,3.0,0.0,0.0,0.61237245798111,1.0,1.11237239837646,0.0,0.168171614408493,5.207106590271,0.20412415266037,6.0,-0.0867317318916321,0.0,2.56066012382507,0.0,1.63265311717987,-0.0128095149993896,2.91421365737915,0.0,259.010009765625,208.438781738281,0.0,0.0154554387554526,5.33333349227905,0.0,0.0,198.32487487793,1.06066012382507,0.0,0.0,28.0,0.0,0.0,230.946090698242,0.0,0.0,0.0,0.0,0.0,79.263427734375,0.0,1.06066012382507,0.0,3.0,3.0,0.0,0.0,0.0,0.353553384542465
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.125,0.0,29.4599990844727,0.0,0.0,0.0,0.0,5.39099597930908,0.0,3.10068488121033,0.0,74.0,0.0,1.68953263759613,1.0,0.0,0.877853214740753,0.0,0.0,26.0,0.0,0.413011431694031,1.0,9.54893779754639,0.219874396920204,0.0,7.99627590179443,0.0,1.76976454257965,0.0,0.0,0.104443646967411,6.99627590179443,0.0,6.10656118392944,0.0322748608887196,0.0,0.0,1.0,0.0,4.66418409347534,0.269802421331406,6.24264049530029,0.0,8.0,-0.116315901279449,0.0,3.91421365737915,0.0,7.0,-0.0998470187187195,2.41421365737915,0.0,385.019989013672,251.499176025391,5.0,0.111926056444645,7.19999980926514,0.0,0.333333343267441,229.997955322266,1.45710682868958,0.0,-0.023603105917573,84.0,0.0,0.0,196.198394775391,0.853553414344788,0.0,4.50879764556885,2.0,0.0,158.408325195312,0.478553384542465,0.0,0.0,4.0,5.0,121.230690002441,0.0,0.25,0.0
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.267537385225296,0.288675129413605,32.6699981689453,0.246399641036987,0.0,0.0,0.0,7.28580331802368,0.0,4.0146689414978,0.0,137.0,0.0,2.47290444374084,0.0,0.0,1.35311305522919,0.0,0.0,40.0,0.0,0.699366331100464,2.0,12.4944448471069,0.360025495290756,0.125,11.1906356811523,0.0,3.32753610610962,0.0,0.0,0.171420574188232,11.218207359314,0.0,10.2179288864136,0.0840241983532906,0.0,0.113807119429111,0.0,0.115470051765442,7.66446256637573,0.242558270692825,8.52709770202637,0.0743570029735565,11.0,-0.122599929571152,0.0,5.30806064605713,0.0525783412158489,8.10000038146973,-0.0325556173920631,3.71630859375,1.0,566.030029296875,440.103668212891,4.0,0.0491257160902023,7.90123462677002,1.0,0.0,425.020660400391,2.49740028381348,0.0,-0.00329730822704732,206.0,1.0,0.0,413.209442138672,1.30047678947449,1.0,6.10058832168579,4.0,1.0,355.222473144531,0.794575989246368,0.492799282073975,0.0,1.0,9.0,286.608489990234,0.0,0.473461717367172,0.348461717367172
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,1.61506271362305,1.13807117938995,70.5,5.2467827796936,0.0,0.136082768440247,0.310875236988068,10.4352989196777,0.0,5.52816295623779,0.319035589694977,264.0,0.0,3.91345882415771,0.0,0.0,2.800288438797,0.0481125228106976,6.0,90.0,0.0714758932590485,1.78141415119171,2.0,20.268913269043,1.17809188365936,0.111111111938953,20.660737991333,0.0,2.41317749023438,5.26933193206787,2.7623987197876,0.634576857089996,27.9931087493896,0.0,31.100040435791,0.333140581846237,0.0,0.945359408855438,2.0,0.451184451580048,23.9931087493896,0.340085357427597,13.1209554672241,1.10783922672272,14.4099721908569,-0.178155511617661,0.0670614913105965,8.65139675140381,1.17347240447998,6.43787002563477,-0.0531510189175606,7.43748807907104,0.0,919.039978027344,1113.48059082031,0.0,0.0924159958958626,3.32179927825928,0.0,0.0,1281.28930664062,6.52149343490601,6.0,-0.0247300174087286,613.0,0.0,10.0,1750.05871582031,4.89777135848999,0.0,5.46963167190552,0.0,0.0,1759.42346191406,3.8245849609375,2.99437594413757,15.0080585479736,0.0,28.0,1331.70654296875,0.0,2.57619261741638,4.12112474441528
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%29,1.9376163482666,0.894173979759216,53.7000007629395,5.36710071563721,2.0,0.37359693646431,0.648104131221771,8.42190551757812,0.0,5.70203447341919,0.191638320684433,166.0,0.0430331490933895,4.62896919250488,0.0,0.0,3.7165515422821,0.219020053744316,0.0,78.0,0.315344512462616,3.01035833358765,0.0,15.4399518966675,2.3822820186615,0.0,17.3294811248779,0.25,0.0,2.80396580696106,0.0,1.39094066619873,25.5756320953369,0.0,23.1880264282227,0.935019969940186,0.0,1.14936113357544,0.0,0.47747141122818,16.3570995330811,0.229221642017365,9.54360580444336,1.88137233257294,9.2421875,-0.166599407792091,0.0940491408109665,6.84333658218384,2.49494576454163,3.53875231742859,0.0858691334724426,6.28625202178955,0.0,974.039978027344,984.851196289062,6.0,-0.0481136068701744,1.546875,1.0,0.0,1181.72888183594,5.43360376358032,0.0,0.00713324500247836,272.0,1.0,0.0,1709.78369140625,4.78612565994263,1.0,5.41658639907837,6.0,0.0,1499.60827636719,4.15251350402832,2.1363730430603,8.9062271118164,3.0,21.0,1006.52691650391,1.0,2.7225456237793,3.67258810997009
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%2C3-4H2,1.42892241477966,2.35380864143372,62.6800003051758,8.15641498565674,0.0,0.347716152667999,0.615596115589142,11.1137495040894,0.353553384542465,6.59340715408325,0.36982524394989,183.0,0.0372678004205227,7.77732419967651,0.0,2.0,4.03246784210205,0.184332758188248,0.0,86.0,0.278502225875854,3.24216198921204,0.0,47.1749382019043,2.48183035850525,0.0,27.6350154876709,0.0,0.0,4.24264049530029,0.0,1.46552443504333,75.3890151977539,0.0,42.1041107177734,0.995282053947449,3.0,2.3341372013092,0.0,3.56898164749146,39.1493873596191,0.43500217795372,11.9222850799561,3.6075336933136,12.4567470550537,-0.228622242808342,0.149249538779259,7.39966535568237,4.68471479415894,4.34911251068115,0.0984530672430992,7.7590389251709,0.0,385.070007324219,1417.59130859375,2.0,-0.0228299684822559,2.48828125,1.0,0.0,1673.32006835938,5.42431783676147,0.0,-0.199142158031464,405.0,2.0,2.0,2364.078125,4.68657207489014,0.0,3.96540641784668,2.0,2.0,2060.90991210938,3.92355966567993,3.06982517242432,6.87156677246094,0.0,24.0,1696.76635742188,2.0,2.06961703300476,5.29395484924316
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,1.60859644412994,2.60760712623596,132.679992675781,5.24973821640015,0.0,0.287457466125488,0.464041620492935,10.1042881011963,0.288675129413605,5.70082187652588,0.86237245798111,353.0,0.113077633082867,4.18003606796265,1.0,0.0,2.70586347579956,0.107108667492867,4.0,104.0,0.111772589385509,1.82236266136169,0.0,34.8117256164551,1.01451373100281,0.0,29.0190601348877,0.0,0.0,3.38654565811157,0.0,0.604545474052429,48.0468826293945,0.0,39.6226654052734,0.34177154302597,0.0,0.806065320968628,0.0,0.520062506198883,36.2425765991211,0.809455096721649,14.9138488769531,0.953585743904114,16.3718814849854,-0.431308269500732,0.0454271920025349,9.26987552642822,0.902746856212616,6.40582704544067,-0.133136212825775,9.51916122436523,1.0,245.110000610352,990.612731933594,0.0,0.298081129789352,4.25,0.0,0.75394743680954,1159.65246582031,6.87029600143433,3.0,-0.279452115297318,894.0,1.0,0.0,1606.17761230469,4.6957893371582,0.338061690330505,1.31037068367004,4.0,2.0,1282.30590820312,3.31979608535767,4.50703191757202,5.87101554870605,3.0,26.0,1200.443359375,1.0,2.4961793422699,4.44344043731689
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,2.58751273155212,0.0,1.16056776046753,0.0,24.0,0.0,0.477604061365128,1.0,0.0,0.164633721113205,0.0,0.0,14.0,0.0,0.0351364202797413,0.0,6.54893827438354,0.0,0.0,4.66418409347534,0.0,0.0,0.0,0.0,0.0,3.66418385505676,0.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,1.77446901798248,0.203314870595932,4.12132024765015,0.0,5.0,-0.0672179237008095,0.0,2.41421365737915,0.0,4.0,0.00201055174693465,1.35355341434479,0.0,44.0200004577637,104.984329223633,0.0,-0.0898998230695724,4.0,0.0,0.0,89.8929061889648,0.70710676908493,0.0,0.0534497611224651,20.0,2.0,1.0,63.8594093322754,0.353553384542465,0.0,2.38110160827637,0.0,1.0,35.127815246582,0.0,0.0,0.0,0.0,2.0,12.6999979019165,0.0,0.0,0.0
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,0.288675129413605,17.0699996948242,0.40824830532074,0.0,0.102062076330185,0.102062076330185,4.44378232955933,0.0,2.91123104095459,0.0,45.0,0.0,2.09933519363403,0.0,0.0,1.4112309217453,0.0883883461356163,0.0,30.0,0.0360843911767006,0.946114242076874,0.0,7.77446889877319,0.632392168045044,0.0,7.33209180831909,0.0,0.0,0.0,0.0,0.0721687823534012,8.66418361663818,0.0,5.66418409347534,0.0,0.0,0.144337564706802,0.0,0.102062076330185,1.33209192752838,0.119860500097275,5.11288404464722,0.153093114495277,5.14285707473755,-0.0240863692015409,0.0,3.3938467502594,0.144337564706802,2.34375,-0.0319590643048286,2.74318218231201,0.0,247.009994506836,282.326141357422,5.0,-0.00359773938544095,1.5,0.0,0.0,292.196197509766,1.89384686946869,0.0,-0.000287080794805661,42.0,0.0,1.0,321.069000244141,1.30671286582947,0.0,6.08364343643188,5.0,1.0,188.0625,0.901047587394714,0.40824830532074,3.04182171821594,0.0,5.0,27.6939754486084,1.0,0.20412415266037,0.433012694120407
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InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,0.577350258827209,40.4599990844727,1.13807117938995,0.0,0.0833333358168602,0.16666667163372,4.20382833480835,0.0,2.2685809135437,0.0,58.0,0.0,1.51639783382416,2.0,0.0,0.849709272384644,0.0277777779847383,2.0,36.0,0.0248451996594667,0.452632397413254,0.0,9.54893779754639,0.286066293716431,0.0,8.66418361663818,0.0,0.0,0.333333343267441,0.0,0.0496903993189335,11.3283681869507,0.0,8.32836818695068,0.0,0.0,0.172132596373558,0.0,0.149071201682091,2.66418385505676,0.110546119511127,5.98312759399414,0.135756701231003,6.125,-0.0325078591704369,0.0,3.78769373893738,0.137870818376541,2.51999998092651,-0.00534715643152595,3.3650438785553,0.0,140.020004272461,308.535888671875,0.0,-0.00383768999017775,1.79999995231628,0.0,0.0,328.346710205078,2.30453038215637,4.0,-0.0499259009957314,62.0,0.0,6.0,387.7119140625,1.4267463684082,0.0,3.30192732810974,0.0,0.0,254.883850097656,1.30473780632019,0.81649661064148,5.65685415267944,0.0,7.0,62.6283111572266,0.0,0.333333343267441,0.760079681873322
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InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,0.545009255409241,0.810617208480835,74.5800018310547,1.86094164848328,1.0,0.102062076330185,0.0589255653321743,7.05928993225098,0.0,3.63535928726196,0.117851130664349,159.0,0.0,2.33583331108093,1.0,0.0,1.26175963878632,0.0248451996594667,1.0,58.0,0.0124225998297334,0.699512898921967,1.0,15.6289024353027,0.40282267332077,0.0,14.6889133453369,0.0,0.617213428020477,1.31037068367004,1.10520946979523,0.14593917131424,18.7682266235352,0.0,16.6020431518555,0.0674886777997017,0.0,0.303659737110138,0.0,0.234364375472069,13.159294128418,0.332107037305832,9.6817979812622,0.273624956607819,11.0769233703613,-0.150284215807915,0.0170103460550308,6.19837713241577,0.229683205485344,5.671875,-0.0339791215956211,5.34657096862793,1.0,328.049987792969,567.8330078125,0.0,0.119460359215736,4.15224933624268,0.0,0.0,609.700012207031,3.65392661094666,4.0,-0.20066311955452,274.0,4.0,2.0,730.507019042969,2.53512978553772,0.0,3.30192732810974,0.0,1.0,630.098449707031,2.00994086265564,1.30889523029327,4.49915361404419,1.0,14.0,460.453002929688,2.0,0.888610601425171,1.46999847888947
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InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0,0.288675129413605,52.8199996948242,0.20412415266037,0.0,0.0,0.0,3.83320450782776,0.0,1.77659249305725,0.0,45.0,0.0,0.861858248710632,2.0,0.0,0.415282636880875,0.0,0.0,24.0,0.0,0.136997327208519,0.0,8.90892601013184,0.0288675129413605,0.0,6.99655437469482,0.0,1.0,0.0,0.5,0.0,7.60520935058594,0.0,6.16246128082275,0.0,0.0,0.0816496610641479,0.0,0.0577350258827209,4.10656118392944,0.252474099397659,5.69867038726807,0.0471249334514141,7.0,-0.194807887077332,0.0,3.30806040763855,0.0129099441692233,4.16666650772095,0.124365128576756,2.30209517478943,1.0,127.029998779297,208.66081237793,1.0,-0.0796011835336685,3.83999991416931,0.0,0.0,195.483169555664,1.47839784622192,0.0,0.0245409421622753,50.0,2.0,1.0,185.570205688477,0.696923434734344,0.0,0.333333343267441,0.0,0.0,136.511138916016,0.20412415266037,0.492799282073975,1.41421353816986,0.0,5.0,68.0893936157227,1.0,0.0,0.40824830532074
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,1.077632188797,1.03745746612549,138.139999389648,3.33648824691772,1.0,0.287457466125488,0.499262422323227,8.15331840515137,0.0,4.75172996520996,0.25,215.0,0.113077633082867,3.43533277511597,0.0,0.0,2.42537569999695,0.111281804740429,4.0,76.0,0.119003258645535,1.62788236141205,0.0,24.89111328125,0.845230400562286,0.0,22.1354160308838,0.125,0.0,2.52506470680237,0.0,0.508405804634094,31.9098377227783,0.0,26.0728435516357,0.251451313495636,0.0,0.661933183670044,0.0,0.35037836432457,22.8837566375732,0.369802713394165,10.8364992141724,0.826438367366791,11.484375,-0.196324601769447,0.0239986199885607,7.20270872116089,0.70060408115387,4.88842964172363,-0.0423004776239395,6.42463445663452,0.0,274.079986572266,858.672119140625,0.0,0.155019819736481,2.57142853736877,0.0,0.666666686534882,991.879455566406,5.28236150741577,3.0,-0.122808493673801,384.0,0.0,0.0,1340.83959960938,3.99895071983337,0.338061690330505,1.31037068367004,4.0,2.0,993.441223144531,2.63897085189819,2.38468384742737,5.69378614425659,2.0,18.0,866.182556152344,0.0,2.04432225227356,3.01090502738953
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,1.17533838748932,1.29103946685791,82.25,8.61607551574707,0.0,0.150174587965012,0.25716707110405,9.29096126556396,0.0680413842201233,5.26710891723633,0.635379731655121,210.0,0.0,3.77830338478088,,0.0,2.96345019340515,0.0445750132203102,1.0,88.0,0.0474097840487957,1.9982715845108,1.0,20.0433826446533,1.08343553543091,0.0,19.6610164642334,0.0,1.63976919651031,2.67269611358643,1.17348229885101,0.519090533256531,29.570405960083,0.5,35.3180313110352,0.242734625935555,,1.46950852870941,,0.551823198795319,35.7520942687988,0.415953427553177,12.4662551879883,2.1247763633728,13.4320983886719,-0.294875830411911,0.175469577312469,8.10822582244873,1.86323297023773,5.32544374465942,0.26962611079216,7.17953109741211,,628.049987792969,1080.85302734375,1.0,-0.326041221618652,2.29072308540344,,0.0,1282.33203125,6.324462890625,5.0,0.146636709570885,458.0,2.0,5.0,1854.34838867188,5.65824890136719,0.0,6.94562911987305,1.0,,2014.71813964844,3.53914260864258,3.75820827484131,7.5181999206543,1.0,31.0,1560.09875488281,3.0,2.31121063232422,7.24003458023071
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,0.577350258827209,84.8099975585938,1.02022004127502,0.0,0.0833333358168602,0.16666667163372,4.83798217773438,0.0,2.44545483589172,0.0,54.0,0.0,1.61483955383301,1.0,0.0,0.843632221221924,0.0166666675359011,2.0,36.0,0.0298142395913601,0.508315861225128,0.0,15.6221981048584,0.229576617479324,0.0,10.666618347168,0.0,0.0,0.5,0.0,0.081989161670208,15.8048448562622,0.0,11.336124420166,0.0,0.0,0.20674255490303,0.0,0.191899105906487,7.77965068817139,0.217491880059242,5.98312759399414,0.235394597053528,6.125,-0.164597168564796,0.0,3.78769373893738,0.176258653402328,2.51999998092651,0.126476287841797,3.37694931030273,0.0,88.0400009155273,377.447143554688,0.0,-0.108617559075356,1.79999995231628,0.0,0.0,397.783996582031,2.19858479499817,2.0,0.037992499768734,61.0,2.0,1.0,466.390472412109,1.73736357688904,0.0,1.0,0.0,0.0,316.25390625,0.971404492855072,0.741581618785858,2.14913988113403,0.0,7.0,109.178558349609,0.0,0.451184451580048,1.09341299533844
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InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,1.04034233093262,0.910683631896973,26.0200004577637,2.88035488128662,0.0,0.16666667163372,0.262891709804535,7.57411670684814,0.0,4.37039184570312,0.0833333358168602,200.0,0.0,3.12890148162842,0.0,0.0,2.08823871612549,0.0555555559694767,4.0,70.0,0.0543142966926098,1.31790840625763,0.0,15.8620319366455,0.904654324054718,0.0,15.7479705810547,0.0,0.0,1.89484846591949,0.0,0.422776013612747,21.4959411621094,0.0,19.4959411621094,0.20915088057518,0.0,0.568750560283661,0.0,0.325885802507401,12.7479705810547,0.0788629651069641,9.96625518798828,0.630112171173096,10.5155553817749,-0.0251874234527349,0.0277777779847383,6.75402021408081,0.66829913854599,4.67999982833862,-0.0131976027041674,6.03990364074707,0.0,443.019989013672,797.421142578125,0.0,-0.00098565744701773,2.75,0.0,0.0,903.734252929688,4.7876935005188,8.0,0.000252282421570271,315.0,0.0,10.0,1182.00427246094,3.51453518867493,0.0,9.90748405456543,0.0,0.0,1052.47521972656,3.00613451004028,1.75930559635162,14.0599384307861,0.0,18.0,691.388488769531,0.0,1.83991479873657,2.1989119052887
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,0.5,96.9800033569336,0.804737865924835,0.0,0.0,0.0,4.61131620407104,0.0,2.21224331855774,0.16666667163372,63.0,0.0,1.25200533866882,2.0,0.0,0.654852211475372,0.0,0.0,34.0,0.0,0.280117720365524,0.0,12.4033708572388,0.065618097782135,0.0,10.0761938095093,0.5,0.0,0.0,0.0,0.0,11.8510341644287,0.0,11.7955665588379,0.0,0.0,0.203561648726463,0.0,0.120710678398609,10.0438623428345,0.255220711231232,7.27602100372314,0.151606187224388,9.0,-0.131692856550217,0.0158113874495029,4.21874380111694,0.0591247007250786,4.83950614929199,0.0570121109485626,3.20102000236511,1.0,153.059997558594,261.248962402344,2.0,-0.0194794684648514,3.55555558204651,1.0,0.0,263.628570556641,2.12665247917175,0.0,-0.117917880415916,96.0,0.0,0.0,284.332672119141,1.37965285778046,1.0,1.0,0.0,1.0,241.509704589844,0.537457466125488,1.08925569057465,0.81649661064148,2.0,9.0,144.633926391602,1.0,0.0,1.20710682868958
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InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,1.65470051765442,40.4599990844727,0.0,0.0,0.0,0.0,5.37345790863037,0.288675129413605,2.5059130191803,0.866025388240814,29.0,0.0,3.28422093391418,2.0,0.0,0.878310084342957,0.0,0.0,30.0,0.0,0.0,0.0,31.687198638916,0.0,0.0,12.5193958282471,0.0,0.0,0.0,0.0,0.0,39.4321250915527,0.0,23.5919132232666,0.0,3.0,1.19230616092682,0.0,1.90012776851654,0.0,0.341715097427368,6.07735013961792,0.376418590545654,7.0,-0.120417557656765,0.222692251205444,2.94337558746338,0.0,1.85185182094574,-0.170003339648247,3.52072596549988,0.0,39.0499992370605,353.738128662109,0.0,0.119563356041908,2.66666674613953,0.0,0.0,365.384185791016,1.73205077648163,0.0,0.0,42.0,0.0,0.0,425.074951171875,0.0,0.0,0.0,0.0,0.0,205.307388305664,0.0,2.5980761051178,0.0,2.0,6.0,0.0,0.0,0.0,0.577350258827209
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InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,2.32700228691101,2.81377935409546,105.199996948242,6.98404932022095,2.0,0.293633610010147,0.5838942527771,18.1289691925049,0.288675129413605,11.0680208206177,0.550863802433014,907.0,0.0340206921100616,9.11783981323242,1.0,2.0,5.73979234695435,0.0920459628105164,4.0,148.0,0.169249266386032,3.77323794364929,3.0,38.4766311645508,2.68252015113831,0.334407120943069,36.8315124511719,0.0,3.69611144065857,3.83851146697998,2.71982383728027,1.66494679450989,51.1291275024414,1.14471423625946,49.3816108703613,1.03576147556305,0.0,1.85451698303223,0.0,1.51366364955902,41.2761383056641,0.532957494258881,20.8551597595215,1.98510313034058,23.6586894989014,-0.293794274330139,0.16423474252224,13.8086814880371,2.1931836605072,11.0394811630249,0.0812971889972687,13.1580781936646,1.0,3032.080078125,1964.28356933594,5.0,-0.0776382759213448,7.57119989395142,0.0,0.100000001490116,2209.41479492188,9.7177906036377,5.0,0.0369256027042866,2977.0,1.0,7.0,2916.77709960938,7.34221315383911,0.0,8.37185859680176,1.0,0.0,2653.54077148438,5.82828140258789,4.43899011611938,15.060097694397,8.0,39.0,2277.40795898438,1.0,3.81750249862671,5.49454689025879
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,8.09396457672119,2.90588569641113,0.0,21.8372764587402,1.0,0.492096543312073,1.11555051803589,26.1625347137451,0.0,15.1527910232544,0.862055361270905,1423.0,0.0416666679084301,12.0831289291382,0.0,4.0,10.2356986999512,0.277948379516602,7.0,242.0,0.577194035053253,8.27141380310059,6.0,51.6901969909668,6.66730976104736,1.42058408260345,55.1443977355957,0.0,6.86201000213623,28.4149227142334,13.6887922286987,4.74426651000977,80.19189453125,0.0,97.4848098754883,3.51129913330078,0.0,4.12657165527344,7.0,1.58789002895355,100.837020874023,1.4899822473526,31.1202278137207,6.64595460891724,33.8842163085938,-0.841692209243774,0.381899982690811,21.3451309204102,9.32569599151611,14.6319446563721,0.0111943371593952,18.8552913665771,0.0,6389.10986328125,3337.4853515625,5.0,0.250449061393738,6.43681001663208,1.0,2.34948968887329,4110.49462890625,17.5771636962891,5.0,-0.383525460958481,6905.0,2.0,10.0,6235.69482421875,15.3319873809814,0.333333343267441,8.723801612854,7.0,2.0,7023.44287109375,13.3397436141968,8.21538829803467,35.1200637817383,2.0,86.0,6674.39990234375,2.0,10.1862277984619,14.295521736145
InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0,0.40824830532074,44.0800018310547,0.144337564706802,0.0,0.0,0.0,5.2756404876709,0.0,3.03426694869995,0.0,65.0,0.0,1.90380072593689,1.0,0.0,1.01713347434998,0.0,0.0,28.0,0.0,0.542445302009583,1.0,9.13445663452148,0.243401706218719,0.0,7.49827718734741,0.0,1.80720400810242,0.0,0.200000002980232,0.118401698768139,8.05174350738525,0.0,5.49827718734741,0.0,0.0,0.0559016987681389,0.0,0.079056940972805,4.49827718734741,0.0949502065777779,6.40577745437622,0.0395284704864025,8.0,-0.0452564880251884,0.0,3.77005553245544,0.0279508493840694,5.14285707473755,0.000452595413662493,2.88962864875793,0.0,344.019989013672,293.714202880859,4.0,-0.00252193049527705,7.19999980926514,0.0,0.0,275.565032958984,1.38502776622772,0.0,-0.000145136742503382,79.0,1.0,0.0,257.206146240234,0.80258584022522,0.0,3.96540641784668,4.0,0.0,188.237854003906,0.433012694120407,0.288675129413605,1.80720400810242,1.0,5.0,138.166564941406,1.0,0.288675129413605,0.20412415266037
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InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,0.569035589694977,76.75,0.235702261328697,0.0,0.0,0.0,3.74988913536072,0.0,1.52700138092041,0.235702261328697,36.0,0.0,0.928863227367401,1.0,0.0,0.428999245166779,0.0,0.0,26.0,0.0,0.0386698320508003,1.0,9.62890243530273,0.0,0.0,7.74410200119019,0.5,0.0,0.0,0.5,0.0,9.35275650024414,0.0,8.07591533660889,0.0,0.0,0.207906872034073,0.0,0.150000005960464,3.32793498039246,0.161995515227318,5.86180734634399,0.0477985441684723,7.0,-0.115917377173901,0.0223606806248426,3.18073916435242,0.00912870932370424,3.06122446060181,0.099287636578083,2.62954902648926,1.0,79.0500030517578,173.517120361328,0.0,-0.0974544435739517,2.66666674613953,1.0,0.0,168.463088989258,1.78202176094055,0.0,0.0330864191055298,46.0,0.0,0.0,178.251937866211,0.471404522657394,1.0,0.0,0.0,1.0,120.336395263672,0.0,1.27614235877991,0.0,0.0,6.0,26.9302577972412,1.0,0.0,0.70710676908493
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.246399641036987,0.20412415266037,38.0499992370605,0.637136876583099,1.0,0.102062076330185,0.0721687823534012,5.17120838165283,0.0,2.90646553039551,0.0,81.0,0.0,1.86649942398071,0.0,0.0,1.14901089668274,0.0320750139653683,1.0,38.0,0.0226804614067078,0.713712811470032,0.0,9.7199764251709,0.407100260257721,0.0,9.52617359161377,0.0,0.0,0.0,0.0,0.123928338289261,10.3323707580566,0.0,8.49855613708496,0.0453609228134155,0.0,0.19500832259655,0.0,0.117851130664349,5.66474103927612,0.0308699980378151,6.52709770202637,0.219913199543953,7.11111116409302,-0.0130338985472918,0.0,4.43185186386108,0.169289261102676,3.92000007629395,-0.00318166660144925,3.29271101951599,0.0,289.019989013672,424.942443847656,1.0,0.000596473691985011,2.38016533851624,0.0,0.0,444.616119384766,2.42166829109192,5.0,0.000170527986483648,94.0,0.0,5.0,500.734069824219,1.88406312465668,0.0,7.73231601715088,0.0,0.0,382.572723388672,1.30929589271545,0.433012694120407,3.96540641784668,1.0,8.0,201.261352539062,0.0,0.492799282073975,0.654647946357727
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.811929047107697,0.622008442878723,44.4799995422363,2.71106457710266,0.0,0.151374712586403,0.282117545604706,6.04011106491089,0.0,3.64682960510254,0.0833333358168602,108.0,0.0,2.58179330825806,0.0,0.0,1.79486393928528,0.0532932952046394,2.0,56.0,0.0708615332841873,1.22033607959747,0.0,12.5489377975464,0.839010834693909,0.0,12.9962759017944,0.0,0.0,1.65096366405487,0.0,0.366250514984131,18.1028366088867,0.0,15.6604595184326,0.177149802446365,0.0,0.441986858844757,1.0,0.219913199543953,8.99627590179443,0.244870468974113,7.68179845809937,0.569400668144226,7.63888883590698,-0.141916289925575,0.0240562614053488,5.36017322540283,0.627074122428894,3.1640625,0.0529459789395332,4.72284078598022,0.0,290.019989013672,552.516235351562,2.0,-0.0294161457568407,1.60000002384186,0.0,0.5,629.067138671875,3.80187177658081,4.0,-0.00431009288877249,144.0,1.0,5.0,830.081115722656,3.1080687046051,0.0,6.63197565078735,2.0,1.0,700.335083007812,2.60960268974304,1.29197371006012,8.44211196899414,0.0,14.0,352.019012451172,1.0,1.43704426288605,1.95425176620483
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,12.5299997329712,0.0,0.0,0.0,0.0,1.8224618434906,0.0,1.07735025882721,0.0,6.0,0.0,0.61237245798111,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,3.77446913719177,0.0,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.181732878088951,2.12132024765015,0.0,1.33333337306976,-0.0908664390444756,0.0,1.5,0.0,0.222222223877907,0.0,1.06066012382507,0.0,43.0099983215332,43.9687728881836,1.0,0.0,0.0,0.0,0.0,43.8190040588379,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,2.19213104248047,1.21379792690277,,8.64026355743408,2.0,0.33052721619606,0.722711324691772,9.61880207061768,0.0,5.88675117492676,0.451980829238892,193.0,0.0416666679084301,4.91851806640625,0.0,2.0,3.9448356628418,0.151780605316162,2.0,90.0,0.310428500175476,3.04431939125061,2.0,17.079963684082,2.26565742492676,0.200000002980232,18.8309268951416,0.0,1.53652906417847,10.8793230056763,5.373779296875,1.29986035823822,28.6894702911377,0.0,29.8280372619629,0.719668924808502,0.0,1.81319415569305,0.0,0.753454327583313,24.7170867919922,0.133231282234192,11.2840929031372,2.75430274009705,11.1111106872559,-0.0559592358767986,0.217503532767296,7.68154048919678,3.79187703132629,4.03292179107666,0.00576782831922174,7.23468542098999,0.0,985.030029296875,1230.45788574219,0.0,-0.0591857060790062,1.67521369457245,0.0,0.0,1498.69592285156,6.5051121711731,4.0,0.0498686246573925,380.0,1.0,5.0,2247.361328125,5.64928913116455,0.0,3.96540641784668,2.0,0.0,2175.35107421875,4.66413497924805,3.29127097129822,8.77423095703125,2.0,28.0,1634.92407226562,1.0,3.25181150436401,5.60223436355591
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,1.08928072452545,0.833333313465118,71.5999984741211,2.79714465141296,2.0,0.234708055853844,0.301472395658493,5.96753835678101,0.0,3.29040050506592,0.25,122.0,0.0288675129413605,2.30379605293274,0.0,0.0,1.56345641613007,0.0573895946145058,3.0,62.0,0.0598532035946846,0.991229474544525,0.0,14.6289024353027,0.575786948204041,0.0,14.937858581543,0.0,0.0,1.65096366405487,0.0,0.278864115476608,20.7957534790039,0.0,17.3254795074463,0.132066547870636,0.0,0.460541039705276,0.0,0.240902841091156,12.1869115829468,0.161649778485298,8.55204200744629,0.51336658000946,8.59171581268311,-0.0760016813874245,0.0290892664343119,5.7708568572998,0.456104904413223,3.3950617313385,0.0233525708317757,5.26821231842041,0.0,268.049987792969,535.187744140625,1.0,-0.028472488746047,1.70132327079773,0.0,0.0,624.727905273438,4.27305269241333,3.0,-0.0242329686880112,188.0,0.0,6.0,851.100280761719,3.34434509277344,0.447213590145111,2.44948983192444,0.0,2.0,657.399475097656,2.39255237579346,1.93999695777893,6.89817905426025,0.0,15.0,381.661987304688,0.0,1.65623784065247,2.45438528060913
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,1.01843369007111,1.39516818523407,124.220001220703,3.72042369842529,0.0,0.411866188049316,0.523541152477264,8.30821895599365,0.0,4.42289352416992,0.284517794847488,280.0,0.069376029074192,3.04593586921692,1.0,0.0,1.85359787940979,0.0809129029512405,2.0,86.0,0.0591005310416222,1.13159239292145,0.0,22.3122978210449,0.524005591869354,0.0,21.7924003601074,0.0,0.0,1.55034387111664,0.0,0.238036543130875,31.5041694641113,0.0,26.0607109069824,0.114852920174599,0.0,0.511464953422546,0.0,0.340259999036789,20.3727874755859,0.577361583709717,12.4138488769531,0.549318671226501,13.4320983886719,-0.307927548885345,0.0216940492391586,8.05855083465576,0.385653704404831,5.76000022888184,-0.0456277653574944,7.57446479797363,2.0,304.089996337891,708.919311523438,1.0,0.116700418293476,3.48444437980652,1.0,0.907166600227356,812.459045410156,5.75431346893311,2.0,0.053083460777998,580.0,3.0,3.0,1088.00964355469,4.50595331192017,1.33748066425323,2.10257887840271,0.0,3.0,810.793273925781,2.8917977809906,2.72668361663818,5.89347696304321,1.0,20.0,655.753112792969,2.0,1.75651609897614,3.53570580482483
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0833333358168602,0.471404522657394,52.0400009155273,1.13807117938995,0.0,0.0833333358168602,0.16666667163372,4.46410179138184,0.0,2.40470051765442,0.16666667163372,54.0,0.0,1.62891709804535,0.0,0.0,0.996011316776276,0.0277777779847383,2.0,36.0,0.0320750139653683,0.51089733839035,0.0,8.7199764251709,0.286372244358063,0.0,8.33237075805664,0.0,0.0,1.0,0.0,0.0641500279307365,10.664740562439,0.0,9.02472877502441,0.00925925932824612,0.0,0.288675129413605,0.0,0.16666667163372,2.33237051963806,0.0339698940515518,5.98312759399414,0.222222223877907,6.125,-0.007046930026263,0.0277777779847383,3.80453038215637,0.19245009124279,2.51999998092651,-0.0167579539120197,3.23902487754822,0.0,200.020004272461,377.296203613281,0.0,0.007046930026263,1.48760330677032,0.0,0.0,401.463745117188,2.54033637046814,4.0,-0.000226993244723417,60.0,0.0,6.0,480.260833740234,1.50166130065918,0.0,3.96540641784668,0.0,0.0,343.092742919922,1.02437734603882,1.13807117938995,4.29827976226807,0.0,8.0,75.6475601196289,0.0,0.333333343267441,1.04044008255005
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,2.03003001213074,2.61046195030212,0.0,26.2001781463623,0.0,0.786638617515564,2.36799788475037,13.3240051269531,0.291666656732559,7.55035066604614,2.42120456695557,166.0,0.137066692113876,8.28638744354248,0.0,4.0,8.60579872131348,0.685173511505127,0.0,108.0,2.18948459625244,6.59653854370117,0.0,70.9892730712891,4.82770586013794,0.0,32.6621627807617,0.0,0.0,5.08567523956299,0.0,3.05369520187378,73.9405517578125,0.0,144.78271484375,1.55455756187439,7.0,9.21094512939453,0.0,2.70293641090393,118.978088378906,0.302197933197021,12.8009653091431,16.0753898620605,12.055401802063,-0.00938520021736622,2.69271945953369,7.70324802398682,26.106128692627,2.93877553939819,-0.0841009095311165,8.45464515686035,0.0,304.070007324219,2293.88208007812,0.0,-0.153267174959183,0.900890529155731,0.0,0.0,3031.349609375,8.77745246887207,0.0,0.0142642995342612,388.0,0.0,4.0,5338.248046875,7.15872097015381,0.0,1.0,2.0,0.0,5204.19580078125,5.42301988601685,8.76909351348877,4.47979211807251,0.0,42.0,2816.2841796875,2.0,3.6037712097168,15.9072532653809
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.577350258827209,34.1399993896484,1.13807117938995,0.0,0.0833333358168602,0.16666667163372,4.1258978843689,0.0,2.2296154499054,0.0,58.0,0.0,1.47140455245972,0.0,0.0,0.823732376098633,0.0277777779847383,0.0,36.0,0.0226804614067078,0.439643979072571,0.0,9.54893779754639,0.273011863231659,0.0,8.66418361663818,0.0,0.0,0.333333343267441,0.0,0.0453609228134155,11.3283681869507,0.0,8.32836818695068,0.0,0.0,0.157134845852852,0.0,0.136082768440247,2.66418385505676,0.250457733869553,5.98312759399414,0.123928338289261,6.125,-0.0724458023905754,0.0,3.78769373893738,0.122796855866909,2.51999998092651,-0.0126350112259388,3.3650438785553,0.0,88.0199966430664,325.779174804688,0.0,-0.0102426623925567,1.79999995231628,0.0,0.0,348.132080078125,2.30453038215637,0.0,-0.112593859434128,62.0,0.0,6.0,408.580535888672,1.4267463684082,0.0,3.30192732810974,0.0,2.0,264.953247070312,1.30473780632019,0.81649661064148,5.65685415267944,0.0,7.0,60.876350402832,2.0,0.333333343267441,0.760079681873322
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,1.26126754283905,1.34020686149597,116.180000305176,4.50892114639282,0.0,0.234708055853844,0.339345902204514,8.99152183532715,0.0,4.8538122177124,0.370790809392929,270.0,0.0733043998479843,3.31703281402588,1.0,0.0,2.12089276313782,0.0544982254505157,3.0,90.0,0.0521887913346291,1.34816884994507,0.0,22.592321395874,0.670200765132904,0.0,22.0997619628906,0.142857149243355,0.0,4.11402320861816,0.0,0.358190029859543,31.2025985717773,0.0,26.5383224487305,0.177748247981071,0.0,0.611194312572479,0.0,0.345009863376617,27.8153190612793,0.514703989028931,13.1209554672241,0.706646740436554,14.4099721908569,-0.246210396289825,0.0419318825006485,8.5753870010376,0.619822919368744,6.43787002563477,-0.0121598290279508,7.87128496170044,0.0,423.070007324219,885.028503417969,0.0,0.0113497218117118,3.75,0.0,1.26253235340118,1019.95385742188,5.99172973632812,5.0,-0.0880708992481232,630.0,1.0,1.0,1369.98657226562,4.71259737014771,0.0,4.75505018234253,6.0,2.0,1149.09899902344,3.03443813323975,2.81996774673462,10.751633644104,2.0,22.0,1116.689453125,2.0,2.0730562210083,3.73039531707764
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%2C1-4H3,2.01539397239685,1.52578341960907,23.5499992370605,4.8503532409668,0.0,0.16666667163372,0.19245009124279,12.4214773178101,0.0,6.58292675018311,0.52578341960907,377.0,0.0,5.21172666549683,0.0,0.0,3.29178237915039,0.0555555559694767,4.0,100.0,0.0526229776442051,1.98856115341187,4.0,21.4944458007812,1.23212742805481,0.908560276031494,22.3292026519775,0.0,5.90230369567871,3.34162521362305,3.77033662796021,0.733323395252228,30.3289241790771,0.0,31.9931087493896,0.439376950263977,0.0,1.44834876060486,0.0,0.813982486724854,25.660737991333,0.287030309438705,14.6983060836792,1.33704519271851,16.3718814849854,-0.150323867797852,0.183091893792152,9.48607063293457,1.24900186061859,7.31985712051392,0.00506332656368613,8.69686985015869,0.0,1301.03002929688,1285.783203125,0.0,0.0119398981332779,4.25,2.0,0.0,1458.62084960938,7.00575113296509,8.0,-0.0134408306330442,899.0,0.0,11.0,1950.19226074219,5.05976009368896,0.0,8.69190216064453,0.0,1.0,1920.34289550781,3.68780708312988,3.62239933013916,15.6241292953491,0.0,30.0,1499.51171875,1.0,2.66021800041199,4.27267599105835
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.68200039863586,0.0,2.10356736183167,0.0,14.0,0.0,1.13389337062836,0.0,0.0,0.642857134342194,0.0,0.0,10.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,6.90347480773926,0.0,0.0,0.0,0.0,0.0,5.90347480773926,0.0,8.71275329589844,0.0,2.0,0.0,0.0,0.0,0.0,0.0995760634541512,3.41421365737915,0.0,4.0,-0.0248940158635378,0.0,1.91421353816986,0.0,3.0,-0.0497880317270756,1.0,0.0,37.0200004577637,144.702377319336,2.0,0.0248940158635378,4.0,0.0,0.0,115.754745483398,0.5,0.0,0.0,10.0,0.0,0.0,69.4671401977539,0.0,0.0,1.0,0.0,0.0,26.0635776519775,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,1.42886900901794,115.139999389648,1.74740028381348,0.0,0.0,0.0,6.6349196434021,0.0,3.29253625869751,0.0,114.0,0.0,2.32637763023376,3.0,0.0,1.07660162448883,0.0,0.0,54.0,0.0,0.741566359996796,0.0,18.0068016052246,0.286930650472641,0.0,14.4911079406738,0.0,0.0,0.75,0.0,0.122729115188122,19.8145141601562,0.0,15.3207960128784,0.0,0.0,0.323773354291916,0.0,0.351763039827347,18.9851036071777,0.722767889499664,10.430721282959,0.44395050406456,13.0,-0.352232396602631,0.0,5.9135913848877,0.307429105043411,6.45333337783813,-0.24138905107975,5.75467252731323,0.0,285.070007324219,444.532653808594,3.0,0.63241720199585,8.33333301544189,1.0,0.0,467.885620117188,2.41421365737915,0.0,-0.122904643416405,270.0,3.0,0.0,549.9990234375,2.28867506980896,0.0,1.5,0.0,3.0,473.473083496094,1.15470051765442,1.06066012382507,4.32674884796143,3.0,12.0,470.404693603516,3.0,1.15470051765442,1.9112309217453
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.705118358135223,102.690002441406,1.75395786762238,1.0,0.0,0.0,5.77349233627319,0.0,2.73198962211609,0.232307806611061,92.0,0.0,1.48786413669586,0.0,0.0,0.77624100446701,0.0,0.0,44.0,0.0,0.390444695949554,1.0,15.1233472824097,0.114011950790882,0.0,13.0451154708862,0.81649661064148,1.0,0.0,0.333333343267441,0.0433012694120407,16.3733749389648,0.0,17.4289970397949,0.0,0.0,0.220595866441727,0.0,0.133956387639046,17.5344753265381,0.177179396152496,8.85337162017822,0.213745668530464,11.0,-0.0908701494336128,0.0186339002102613,5.12942743301392,0.134336724877357,5.625,0.0677378922700882,4.08207893371582,1.0,179.080001831055,334.616882324219,1.0,-0.172220125794411,3.78698229789734,1.0,0.0,345.379577636719,2.80262804031372,0.0,0.143867969512939,164.0,0.0,0.0,390.869873046875,2.20025706291199,2.14913988113403,0.0,0.0,3.0,366.9111328125,0.524377405643463,1.53812456130981,0.5,2.0,13.0,271.948516845703,1.0,0.310301214456558,2.42094039916992
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,3.43521308898926,1.20700895786285,0.0,11.3322248458862,0.0,0.259259253740311,0.520005404949188,11.7735023498535,0.0,7.06538391113281,0.514171063899994,308.0,0.0,5.50484275817871,0.0,0.0,4.44310855865479,0.0920138880610466,2.0,114.0,0.168719559907913,3.40493202209473,2.0,20.0,2.54271554946899,0.200000002980232,23.0,0.0,4.46757888793945,13.8563365936279,6.1032543182373,1.46913778781891,34.0,0.0,39.0,0.938762664794922,0.0,1.8180285692215,0.0,0.684508442878723,35.0,0.0029164245352149,13.6898698806763,2.85303997993469,13.6483936309814,-0.00094164244364947,0.220477163791656,9.7708568572998,4.01821756362915,5.32525968551636,-8.28950287541375e-05,8.857346534729,0.0,1141.0,1705.71301269531,0.0,-3.76299794879742e-06,2.11764717102051,0.0,0.0,2094.28271484375,8.33545684814453,10.0,-0.00137532560620457,696.0,0.0,10.0,3156.94799804688,7.50798368453979,0.0,12.06662940979,0.0,0.0,3470.3359375,6.59187889099121,3.75943374633789,25.0513782501221,2.0,39.0,2862.78344726562,0.0,4.50951337814331,6.94593858718872
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,1.28930222988129,1.12200844287872,,3.15315866470337,1.0,0.269225835800171,0.260491460561752,8.58231353759766,0.0,5.37411880493164,0.25,217.0,0.125,4.21595048904419,0.0,0.0,3.11246466636658,0.152777776122093,2.0,76.0,0.131878897547722,2.25085806846619,0.0,23.7566547393799,1.30064594745636,0.0,21.1112442016602,0.125,0.0,2.18224716186523,0.0,0.736411273479462,30.3600959777832,0.0,22.9952640533447,0.419602483510971,0.0,0.907746195793152,0.0,0.463183611631393,20.3326797485352,0.160057216882706,10.8364992141724,1.20815372467041,11.484375,-0.0828894302248955,0.0464432910084724,7.16470384597778,1.13007295131683,4.88842964172363,0.0397389568388462,6.59718084335327,0.0,415.059997558594,957.91650390625,1.0,-0.0335560068488121,2.76543211936951,0.0,0.0,1102.6318359375,5.16134738922119,4.0,0.0131756281480193,387.0,0.0,5.0,1476.61975097656,3.96232509613037,0.16666667163372,4.25141477584839,1.0,2.0,1182.59765625,2.77571749687195,2.33241391181946,9.28654956817627,1.0,19.0,905.28173828125,1.0,1.86828088760376,2.94782185554504
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.336287319660187,0.971404492855072,60.1599998474121,2.72215032577515,0.0,0.0680413842201233,0.175366476178169,6.07311105728149,0.0,3.11546421051025,0.333333343267441,99.0,0.0,2.29800081253052,0.0,0.0,1.47363948822021,0.0240562614053488,3.0,52.0,0.0487034358084202,0.74143785238266,1.0,13.2689142227173,0.479971617460251,0.0,12.439302444458,0.25,1.14471423625946,1.65096366405487,1.5,0.19537553191185,17.1033935546875,0.0,16.159294128418,0.0402412042021751,0.0,0.607304692268372,0.0,0.33947429060936,10.0207262039185,0.0742227435112,8.43072128295898,0.487679213285446,9.09090900421143,-0.00237060966901481,0.0605351217091084,5.10906076431274,0.521502315998077,3.59999990463257,-0.00794222764670849,4.7717170715332,0.0,251.039993286133,491.833587646484,0.0,-0.027372021228075,2.21453285217285,0.0,0.0,544.82275390625,3.58154726028442,3.0,-0.0208770800381899,152.0,0.0,5.0,703.052307128906,2.19468545913696,0.0,1.65096366405487,0.0,2.0,592.896484375,1.74405467510223,2.12630128860474,5.85380077362061,1.0,14.0,282.961791992188,0.0,0.978095650672913,2.02068448066711
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,1.67570495605469,2.76260161399841,,10.1045179367065,0.0,0.368586242198944,0.610585689544678,12.6292676925659,0.353553384542465,7.39734792709351,0.501834213733673,327.0,0.0333333350718021,6.01187753677368,1.0,0.0,4.07824754714966,0.143923744559288,1.0,110.0,0.203078404068947,3.02610349655151,3.0,31.3055934906006,1.71308505535126,0.766309440135956,33.1943588256836,0.0,3.44248843193054,3.30192732810974,4.53883028030396,0.982962310314178,41.1467437744141,0.0,41.4881706237793,0.510223686695099,0.0,1.90072429180145,0.0,1.08959853649139,42.8203430175781,0.556128084659576,15.7840929031372,2.96248936653137,17.3553714752197,-0.26501190662384,0.223632201552391,9.72103309631348,3.5044686794281,6.62993574142456,-0.235563352704048,9.8722095489502,0.0,1261.07995605469,1540.43920898438,1.0,0.53844028711319,3.85484838485718,3.0,0.0,1802.03894042969,7.04340839385986,5.0,-0.272719651460648,890.0,1.0,6.0,2631.900390625,6.43138837814331,0.0,5.69588470458984,2.0,3.0,2558.64990234375,4.14934492111206,3.97441077232361,7.12982368469238,1.0,33.0,2387.869140625,1.0,2.7086546421051,7.6715350151062
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.732962906360626,1.79280209541321,54.5699996948242,3.4160749912262,0.0,0.0,0.0,20.0626068115234,0.176776692271233,11.9793787002563,0.0,287.0,0.0,9.83447360992432,0.0,0.0,8.80783653259277,0.0,0.0,86.0,0.0,2.1695032119751,0.0,288.296844482422,1.75757551193237,0.0,63.6533355712891,0.0,0.0,0.5,0.0,1.14420306682587,85.2536849975586,0.0,203.039840698242,0.567844867706299,0.0,4.32536792755127,3.0,1.88350570201874,100.779823303223,0.775110244750977,15.5960121154785,2.17406964302063,20.0,-0.584031879901886,0.0,9.36352062225342,2.11522603034973,10.6875,0.415919959545135,7.96694564819336,0.0,776.109985351562,1392.84375,6.0,-0.225339785218239,9.5625,0.0,1.5,1414.1875,5.81284093856812,0.0,-0.120746485888958,910.0,0.0,0.0,1564.35595703125,2.77195644378662,0.0,3.18856120109558,3.0,1.0,1445.25231933594,2.52378296852112,2.914057970047,5.5027928352356,6.0,24.0,1380.51721191406,0.0,1.60339784622192,2.76260256767273
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,1.04676640033722,1.14982986450195,106.620002746582,2.38158059120178,0.0,0.102062076330185,0.0589255653321743,9.0892391204834,0.0,4.94866752624512,0.0833333358168602,213.0,0.0,3.33992052078247,2.0,1.0,2.11344957351685,0.0320750139653683,1.0,76.0,0.0185185186564922,1.32482039928436,0.0,20.8178520202637,0.859748303890228,0.0,19.3249225616455,0.0,0.0,1.94416129589081,0.0,0.396211087703705,25.4269866943359,0.0,21.3249225616455,0.196899726986885,0.0,0.596261382102966,2.0,0.331849694252014,21.0993919372559,0.51091593503952,12.6733617782593,0.661472856998444,15.0588235855103,-0.420172512531281,0.0481125228106976,8.09222412109375,0.678584933280945,8.16326522827148,0.238688826560974,7.10056400299072,0.0,689.059997558594,813.869079589844,2.0,-0.103510238230228,6.47933864593506,0.0,1.15470051765442,889.7373046875,4.54611206054688,5.0,0.146987944841385,564.0,0.0,5.0,1095.99645996094,3.31613230705261,0.0,8.56995296478271,0.0,0.0,1047.97192382812,2.74084258079529,1.52015936374664,9.42196369171143,2.0,19.0,919.112365722656,2.0,1.70748269557953,1.80274939537048
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,0.0,38.0499992370605,0.0,1.0,0.0,0.0,3.06891417503357,0.0,1.45872509479523,0.0,24.0,0.0,0.696923434734344,0.0,0.0,0.262188702821732,0.0,0.0,14.0,0.0,0.0833333358168602,0.0,5.71997594833374,0.0,0.0,4.52617311477661,0.0,1.41421353816986,0.0,0.0,0.0,3.33237051963806,0.0,2.33237051963806,0.0,0.0,0.0,0.0,0.0,1.16618525981903,0.0308170355856419,4.12132024765015,0.0,5.0,-0.0133566269651055,0.0,2.41421365737915,0.0,4.0,-0.00259791756980121,1.35355341434479,0.0,124.019996643066,151.858428955078,1.0,0.00047824697685428,4.0,0.0,0.0,128.096176147461,0.70710676908493,0.0,6.77801217534579e-05,20.0,1.0,1.0,93.1795883178711,0.353553384542465,0.0,1.0,0.0,0.0,54.686637878418,0.0,0.0,0.0,1.0,2.0,22.188009262085,0.0,0.0,0.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.06531405448914,0.98559856414795,35.25,2.76322031021118,0.0,0.16666667163372,0.284517794847488,8.73829460144043,0.0,4.9066047668457,0.0,240.0,0.0,3.56145358085632,0.0,0.0,2.18141603469849,0.0555555559694767,4.0,74.0,0.0702150091528893,1.30057799816132,0.0,23.8472099304199,0.918176889419556,0.0,18.7821063995361,0.0,0.0,1.53261888027191,0.0,0.361859768629074,26.5642127990723,0.0,23.5642127990723,0.180626302957535,1.0,0.554505228996277,1.0,0.421290040016174,14.7821063995361,0.158145248889923,10.6733617782593,0.540796756744385,11.484375,-0.0615888610482216,0.0,7.23718357086182,0.602014720439911,5.36507940292358,-0.013026176020503,6.48749780654907,0.0,466.029998779297,867.363525390625,0.0,-0.0063239554874599,3.5,0.0,0.0,963.750732421875,4.93752384185791,8.0,-0.0619644075632095,404.0,0.0,12.0,1225.615234375,3.60103964805603,0.0,8.69190216064453,0.0,0.0,1046.67150878906,3.21497464179993,1.62954914569855,12.3619976043701,0.0,18.0,718.500915527344,0.0,1.65425360202789,1.96420383453369
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%29,2.19868588447571,3.05568814277649,80.6699981689453,9.29257202148438,0.0,0.136082768440247,0.276854544878006,12.2593088150024,0.288675129413605,6.53469562530518,0.878584921360016,465.0,0.0,4.89344024658203,1.0,0.0,3.17750811576843,0.0481125228106976,6.0,124.0,0.0817336365580559,2.01516962051392,0.0,40.4512176513672,1.30798602104187,0.0,31.2985782623291,0.0,0.0,6.48384094238281,0.0,0.613401293754578,51.6930084228516,0.0,52.8098297119141,0.331163734197617,1.0,1.24337410926819,1.0,0.727733850479126,49.9362373352051,0.671149611473083,18.0685501098633,1.37565720081329,20.3136005401611,-0.316678464412689,0.116858467459679,11.0912427902222,1.51420867443085,8.13148307800293,0.0776693597435951,11.3438882827759,0.0,472.100006103516,1216.50219726562,0.0,0.0330509319901466,5.25,0.0,0.730296730995178,1424.49877929688,7.9840874671936,6.0,-0.3865966796875,1421.0,1.0,10.0,1982.07556152344,6.15186405181885,0.0,4.52188587188721,0.0,3.0,2007.41613769531,5.14406204223633,5.11621618270874,14.4383792877197,1.0,38.0,1684.88427734375,1.0,3.12564563751221,6.55718564987183
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.26778674125671,0.0,1.38389337062836,0.0,14.0,0.0,0.566946685314178,0.0,0.0,0.321428567171097,0.0,0.0,10.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,6.90347480773926,0.0,0.0,0.0,0.0,0.0,5.90347480773926,0.0,8.71275329589844,0.0,2.0,0.0,0.0,0.0,0.0,0.0173531658947468,3.41421365737915,0.0,4.0,-0.0043382914736867,0.0,1.91421353816986,0.0,3.0,-0.00867658294737339,1.0,0.0,3.01999998092651,120.742179870605,0.0,0.0043382914736867,4.0,0.0,0.0,95.7451095581055,0.5,0.0,0.0,10.0,0.0,0.0,58.8698501586914,0.0,0.0,1.0,0.0,0.0,23.4958324432373,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,0.70710676908493,40.4599990844727,0.0,0.0,0.0,0.0,8.15077590942383,0.125,4.82412958145142,0.0,48.0,0.0,3.20495796203613,2.0,0.0,3.6167619228363,0.0,0.0,36.0,0.0,1.89259576797485,0.0,97.0651168823242,0.0,0.0,19.9695358276367,0.0,0.0,0.0,0.0,0.0,21.9695358276367,0.0,47.9086036682129,0.0,0.0,2.5574369430542,0.0,0.70710676908493,81.4804611206055,0.238225370645523,7.3284273147583,3.27932834625244,9.0,-0.0544596798717976,0.0,4.24264049530029,0.0,3.92000007629395,0.0673163533210754,2.91421365737915,0.0,252.039993286133,602.619079589844,4.0,-0.313291847705841,2.0,0.0,0.0,622.653137207031,3.0,0.0,0.181322500109673,88.0,0.0,0.0,749.134826660156,1.5,0.0,3.0,0.0,0.0,653.450317382812,0.0,2.12132024765015,0.0,4.0,12.0,225.708770751953,0.0,0.0,2.62132024765015
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,0.40824830532074,38.6599998474121,0.20412415266037,0.0,0.0,0.0,4.54816722869873,0.0,2.21677231788635,0.0,47.0,0.0,1.76414859294891,0.0,1.0,0.460573554039001,0.0,0.0,24.0,0.0,0.179500222206116,2.0,8.90892601013184,0.0608580633997917,0.5,7.43902397155762,0.0,1.0,0.0,2.0,0.0,7.27274608612061,0.0,5.16246128082275,0.0,0.0,0.16666667163372,1.0,0.40824830532074,3.66446256637573,0.0988028720021248,5.69867038726807,0.0745356008410454,7.0,-0.0633709132671356,0.0,3.27005553245544,0.0304290316998959,4.16666650772095,0.0365481041371822,2.53607535362244,1.0,183.029998779297,183.268737792969,1.0,-0.0186936315149069,6.0,0.0,0.5,170.179931640625,1.13502776622772,0.0,-0.00326011050492525,52.0,0.0,0.0,160.31867980957,0.61237245798111,0.0,0.0,0.0,1.0,91.6969985961914,0.40824830532074,0.288675129413605,1.0,3.0,4.0,56.0203437805176,0.0,0.0,0.20412415266037
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,4.0481071472168,0.0,2.00889039039612,0.0,19.0,0.0,1.35799860954285,0.0,0.0,0.684365212917328,0.0,0.0,16.0,0.0,0.0,1.0,12.7127532958984,0.0,0.5,5.95173740386963,0.0,1.0,0.0,2.0,0.0,5.95173740386963,0.0,5.90347480773926,0.0,1.0,0.283473342657089,0.0,0.25,0.0,0.0495115518569946,4.28445720672607,0.0,5.0,-0.0277536027133465,0.0,2.27005553245544,0.0,2.25,0.00625614169985056,1.80209517478943,0.0,101.01000213623,201.709381103516,1.0,-0.00325831468217075,4.0,0.0,0.0,177.395156860352,0.81649661064148,0.0,0.0,18.0,1.0,0.0,155.535827636719,0.0,0.0,0.0,0.0,0.0,61.1233901977539,0.0,0.40824830532074,1.0,2.0,2.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,3.82538819313049,0.0,2.20495796203613,0.0,14.0,0.0,1.20558726787567,1.0,0.0,0.439155042171478,0.0,0.0,10.0,0.0,0.0,0.0,48.0325584411621,0.0,0.0,8.98476791381836,0.0,0.0,0.0,0.0,0.0,7.9847674369812,0.0,8.86197566986084,0.0,0.0,0.0,0.0,0.0,0.0,0.126469030976295,3.41421365737915,0.0,4.0,-0.0336287319660187,0.0,1.91421353816986,0.0,3.0,-0.0576647855341434,1.0,0.0,52.0200004577637,138.397537231445,2.0,0.0280589982867241,4.0,0.0,0.0,109.268714904785,0.5,0.0,0.0,10.0,0.0,0.0,64.3463668823242,0.0,0.0,1.0,0.0,0.0,24.1673145294189,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,1.31312894821167,3.01980042457581,74.5999984741211,29.0289497375488,0.0,0.588782012462616,2.0444324016571,13.168984413147,0.291666656732559,6.99517583847046,2.50982856750488,188.0,0.0729166641831398,7.53335857391357,2.0,4.0,7.72673320770264,0.54183828830719,0.0,112.0,1.89923989772797,5.53736019134521,0.0,68.374397277832,3.75348925590515,0.0,33.0387916564941,0.0,0.0,7.18623638153076,0.0,2.00239324569702,73.9143829345703,0.0,145.584228515625,0.71689248085022,6.0,8.7282886505127,0.0,2.56434440612793,129.548065185547,0.657990097999573,14.9641017913818,14.6585521697998,15.3900003433228,-0.121664300560951,2.61752843856812,8.45213508605957,22.8885707855225,4.01388883590698,0.114036560058594,9.30733489990234,0.0,234.100006103516,2100.45629882812,0.0,-0.171507894992828,1.36979782581329,0.0,0.0,2755.24291992188,8.54344654083252,0.0,-0.719654262065887,540.0,2.0,2.0,4812.90283203125,7.15808343887329,0.0,0.0,1.0,2.0,4915.38671875,5.76642847061157,9.0721492767334,0.0,0.0,46.0,2932.30615234375,4.0,3.09830212593079,16.669075012207
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.870790839195251,0.40824830532074,24.0599994659424,1.33742988109589,2.0,0.20412415266037,0.144337564706802,7.77350282669067,0.0,4.57136726379395,0.0,212.0,0.0,2.98205089569092,0.0,0.0,1.89875328540802,0.0641500279307365,2.0,66.0,0.0320750139653683,1.18730998039246,0.0,14.7199764251709,0.758903026580811,0.0,15.6923589706421,0.0,0.0,0.333333343267441,0.0,0.264043152332306,18.9971122741699,0.0,16.3294811248779,0.143186122179031,0.0,0.27578341960907,0.0,0.16666667163372,10.9971113204956,0.0307658463716507,9.63998222351074,0.304558366537094,10.5155553817749,2.0498780941125e-05,0.0,6.94948959350586,0.280080646276474,5.77777767181396,-0.0190107207745314,5.58542203903198,0.0,547.02001953125,777.114624023438,0.0,-0.00110895384568721,3.59183669090271,0.0,0.0,848.119384765625,4.43265295028687,10.0,0.00349704502150416,343.0,0.0,12.0,1019.50439453125,3.42303419113159,0.0,12.7378730773926,0.0,0.0,855.850769042969,2.70790815353394,0.866025388240814,7.16293048858643,0.0,15.0,586.114501953125,0.0,1.28445708751678,1.18728744983673
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,1.9376163482666,0.894173979759216,39.1599998474121,5.36710071563721,0.0,0.37359693646431,0.648104131221771,7.52705049514771,0.0,4.51230764389038,0.191638320684433,166.0,0.0255155190825462,3.35381817817688,0.0,0.0,2.40076661109924,0.110759600996971,1.0,78.0,0.144879311323166,1.74369370937347,0.0,15.1344566345215,1.21795058250427,0.0,16.8303699493408,0.0,0.0,5.29611921310425,0.0,0.632470607757568,24.660737991333,0.0,22.660737991333,0.369414508342743,0.0,0.733114063739777,0.0,0.358413755893707,15.9965543746948,0.132152855396271,9.54360580444336,1.04772436618805,9.2421875,-0.0544534772634506,0.0548540242016315,6.84333658218384,1.22619199752808,3.53875231742859,-0.00991464219987392,6.28625202178955,0.0,443.019989013672,896.334106445312,0.0,0.00154885556548834,1.546875,0.0,0.0,1072.50122070312,5.43360376358032,7.0,-0.0235678181052208,272.0,0.0,10.0,1547.80065917969,4.78612565994263,0.0,7.17539262771606,0.0,0.0,1362.1806640625,4.15251350402832,2.1363730430603,14.3335838317871,0.0,21.0,921.849243164062,0.0,2.7225456237793,3.67258810997009
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.487589716911316,1.25867366790771,163.25,4.85045528411865,0.0,0.0,0.0,9.48806381225586,0.0,4.82691526412964,0.510085582733154,251.0,0.0,3.39213800430298,5.0,0.0,2.09698867797852,0.0,0.0,78.0,0.0,0.978321194648743,1.0,24.5012474060059,0.486869305372238,0.0,20.5707473754883,0.0,0.31622776389122,4.83240985870361,1.13216090202332,0.21563608944416,27.3418636322021,0.0,34.495361328125,0.0790456384420395,0.0,0.906187057495117,0.0,0.508329510688782,30.858377456665,0.748675048351288,14.2925291061401,0.80254328250885,18.0,-0.212614670395851,0.0916609987616539,8.38264656066895,0.765779078006744,8.99173545837402,-0.118912316858768,6.87061214447021,2.0,718.099975585938,746.938659667969,1.0,-0.0366232059895992,5.68047332763672,1.0,0.0,820.116760253906,5.92870044708252,0.0,-0.0994823426008224,645.0,1.0,0.0,1026.7890625,3.18461728096008,1.41421353816986,0.200000002980232,4.0,2.0,1072.81555175781,1.81755936145782,3.51761436462402,3.96671056747437,1.0,26.0,922.999877929688,1.0,1.01757073402405,4.11831283569336
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.34362655878067,1.09833323955536,9.22999954223633,7.23896408081055,0.0,0.0370370373129845,0.211374327540398,10.0777149200439,0.0,4.947105884552,0.601579308509827,117.0,0.0,3.99298191070557,0.0,0.0,3.61572241783142,0.015625,6.0,64.0,0.0949643030762672,2.03931617736816,1.0,52.3382377624512,1.01965808868408,0.0,23.4228706359863,0.0,0.0,9.1254653930664,1.78549027442932,0.462954044342041,39.1815567016602,0.0,79.8965454101562,0.136512726545334,5.0,2.32791471481323,1.0,0.759714424610138,66.7092361450195,0.315867394208908,10.1712083816528,3.11297369003296,11.0769233703613,-0.0824853256344795,0.379292339086533,6.00210618972778,3.9619312286377,4.02216053009033,-0.122935317456722,5.36768674850464,0.0,100.059997558594,1081.01147460938,0.0,-0.00238782679662108,1.77514791488647,0.0,0.0,1252.58203125,5.13947534561157,0.0,0.0232048593461514,220.0,0.0,6.0,1754.67395019531,3.43868207931519,0.0,0.0,0.0,0.0,1777.88549804688,1.98532402515411,3.48826050758362,0.0,0.0,23.0,1010.91735839844,0.0,1.01792728900909,5.19171476364136
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.222222223877907,1.15470051765442,0.0,7.01965713500977,0.0,0.0370370373129845,0.222222223877907,9.80336093902588,0.0,4.90168046951294,0.666666686534882,102.0,0.0,4.15168046951294,0.0,0.0,4.0044116973877,0.015625,6.0,60.0,0.106302507221699,2.00220584869385,0.0,58.2765197753906,1.00110292434692,0.0,23.7104244232178,0.0,0.0,9.1254653930664,0.0,0.45367643237114,41.4208488464355,0.0,90.6973724365234,0.120535716414452,6.0,2.77899146080017,0.0,0.85042005777359,69.986946105957,0.189304560422897,9.46410179138184,3.65978360176086,10.0833330154419,-3.46944695195361e-18,0.482142865657806,5.46410179138184,4.78164720535278,3.3950617313385,-0.0946522802114487,5.154700756073,0.0,12.0600004196167,1112.02917480469,0.0,-0.0473261401057243,1.5625,0.0,0.0,1287.06384277344,4.97606754302979,0.0,3.46944695195361e-18,174.0,0.0,6.0,1797.39135742188,2.87293410301208,0.0,0.0,0.0,0.0,1744.31628417969,1.65868926048279,3.64273452758789,0.0,0.0,21.0,845.620544433594,0.0,0.829344630241394,4.97606754302979
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