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

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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,2989.47094726562,6.6857852935791,0.0,11.0974588394165,0.0,1.51496601104736,0.0,17.6548461914062,0.0,2.47072172164917,318.0,0.0,40.0,31.8787746429443,3.4527952671051,0.0,916.0,0.111542902886868,0.0,0.208587795495987,0.0,10.9282035827637,20.0,6.97008466720581,24.0,0.0,5.45373868942261,36.0,0.0,0.0,0.0,4.37090396881104,13.1040830612183,40.0,3.48949384689331,9.91581630706787,0.0,35.0,12.0,0.0,2.74007701873779,9.12849235534668,0.307846754789352,0.0,0.0,0.0,12.534722328186,0.0,1.73870468139648,8.62400817871094,0.0,0.675262272357941,0.0,13.0823335647583,4.75,0.0,1.209477186203,8.1390266418457,12.0,0.0,0.0,0.0,7.58610868453979,1.82082641124725,0.0,0.0,1749.96716308594,0.602670907974243,1.16105437278748,0.0,5.71068239212036,2190.57788085938,0.0,0.0,4.73219299316406,680.0,3363.40087890625,0.141056790947914,0.372661560773849,120.0,3642.68139648438,3.45332527160645,0.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,0.0,0.0,36.0,0.0,3.0,0.0,0.0,0.0,91.0100021362305,0.0286887660622597,0.0,0.0,12.8900003433228,3.33396482467651,6.35998821258545,1.84973108768463,6.33237028121948,2.0,1.02456390857697,6.33237028121948,0.0,0.0,0.0,0.566487431526184,4.24264049530029,3.16618514060974,0.312602013349533,3.0,0.0,0.0,5.0,0.0791397169232368,0.172132596373558,2.12132024765015,0.125,0.0,0.0,0.0,4.16666650772095,-0.0437007546424866,0.0,1.5,0.0,0.0,0.0,0.0,2.22222232818604,0.000813454913441092,0.0,1.06066012382507,3.0,0.0,0.0,0.0,0.75,1.33333337306976,0.00331744039431214,0.0,211.321029663086,0.0,0.0,0.0,0.0,211.235198974609,0.0,0.0,0.0,27.0,211.081634521484,0.0,0.0,24.0,105.502426147461,0.0,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,175.91911315918,1.55802857875824,3.0,2.07593297958374,0.0,0.602670907974243,0.0,1.65096366405487,0.0,0.524786233901978,67.0,0.0,10.0,5.85380077362061,0.638621687889099,0.0,328.010009765625,0.0240562614053488,2.0,0.0620014108717442,26.0200004577637,5.80940103530884,9.35998821258545,3.02670907974243,9.16618537902832,0.0,2.36004233360291,12.3323707580566,2.0,0.0,0.0,1.43473982810974,6.85337114334106,10.498556137085,0.759900152683258,4.19837713241577,0.0,4.33237028121948,3.0,0.0171017944812775,0.524786233901978,3.87279200553894,0.0680413842201233,0.0,0.200000002980232,0.0,7.11111116409302,-0.00756432581692934,0.148059085011482,2.86036610603333,0.0,0.20412415266037,2.44948983192444,1.65096366405487,2.72222232818604,0.000468422949779779,0.0138888889923692,1.81676292419434,4.0,2.80396580696106,0.0,0.0,1.33160018920898,1.70414197444916,0.00116423820145428,0.0,475.755249023438,0.394337564706802,0.760079681873322,0.0,0.504473328590393,513.632202148438,-0.0036170668900013,0.0,0.0680413842201233,84.0,646.986633300781,0.0481125228106976,0.16666667163372,42.0,496.295166015625,1.47827804088593,0.0
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%2C1H3,728.679748535156,2.19573354721069,0.0,1.00084137916565,0.942809045314789,1.0506591796875,0.0,2.94168281555176,4.0,1.03830122947693,260.0,0.0,18.0,1.59054148197174,0.658185184001923,0.0,849.080017089844,0.0,3.0,0.0,128.529998779297,11.568244934082,37.3637847900391,7.30654335021973,34.5287055969238,1.0,5.81087112426758,38.7902221679688,3.0,1.0,1.0,4.6453914642334,12.4413108825684,33.8709602355957,3.03185987472534,7.57582759857178,0.0,26.2208728790283,0.0,0.619730472564697,2.16668128967285,5.98407554626465,0.0,0.0,0.382096260786057,0.0,16.0,-0.526826977729797,1.51986491680145,4.6312837600708,0.0,0.0,2.21705102920532,0.0,9.0740737915039,0.434124976396561,0.960879385471344,2.20580697059631,0.0,0.550321221351624,0.0,1.0,1.25796437263489,7.86419773101807,-0.296094715595245,0.0,846.255432128906,0.527374505996704,1.215451836586,2.0,0.801126778125763,864.719360351562,0.043993778526783,0.0,0.507341325283051,572.0,946.649291992188,0.0,0.0,66.0,897.845947265625,2.32490611076355,1.0
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%2C1-4H3,5960.90869140625,17.2373962402344,0.0,26.6654853820801,0.766309440135956,6.72138071060181,0.0,5.746901512146,5.0,11.7351980209351,583.0,0.131094351410866,67.0,21.3274383544922,16.5510921478271,6.0,3032.05004882812,0.692025065422058,4.0,1.61046206951141,60.439998626709,18.3438720703125,39.8106307983398,11.2817268371582,36.6121978759766,1.0,10.8755655288696,60.6667709350586,4.0,3.0,0.0,9.59222602844238,20.9303569793701,77.2826919555664,8.29401969909668,13.5590391159058,0.140210166573524,77.7437896728516,0.0,0.539937973022461,6.28064918518066,14.1850090026855,0.877354860305786,0.0,1.01290941238403,0.0,20.8778686523438,-0.214192807674408,4.83944416046143,12.4316234588623,0.0,2.28262734413147,5.95322942733765,12.9276208877563,6.50892877578735,-0.0642691105604172,3.42200231552124,11.31077003479,5.0,8.54514408111572,3.73503279685974,5.0,9.2979154586792,2.5592212677002,0.102373585104942,1.0,2815.54077148438,2.52151727676392,3.60888528823853,1.0,7.01617193222046,3640.38134765625,-0.143757075071335,0.0,5.29202651977539,1908.0,5842.42822265625,1.21141815185547,1.89138031005859,178.0,6851.65673828125,9.49624252319336,5.0
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,195.77961730957,0.82735025882721,0.0,1.44337570667267,0.333333343267441,0.507548272609711,0.0,0.0,1.0,0.431605368852615,65.0,0.0,6.0,1.0,0.556940138339996,1.0,504.019989013672,0.0,4.0,0.0,29.4599990844727,6.6399188041687,10.5489377975464,3.23659682273865,8.99627590179443,0.0,3.27239799499512,12.9925518035889,5.0,0.0,1.0,0.757548272609711,7.49156379699707,7.10656118392944,0.370601147413254,3.91650223731995,0.0,5.33209180831909,0.0,0.252092689275742,0.361803412437439,4.49318218231201,0.0,0.0,1.89736664295197,0.0,9.0,-0.0883537828922272,0.0,1.47168779373169,0.0,0.0,1.47557592391968,0.0,3.23966932296753,-0.118175946176052,0.0,0.721687853336334,0.0,1.41421353816986,2.82842707633972,1.0,0.866025388240814,8.0,0.0974648296833038,0.0,354.895294189453,1.29494667053223,1.96890842914581,1.0,0.0,354.005828857422,-0.000637492572423071,0.0,0.0,98.0,418.068145751953,0.0,0.0,38.0,240.808975219727,1.03867518901825,0.0
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,24.0200004577637,0.0,0.0,0.0,17.0699996948242,2.82659864425659,12.4872226715088,1.44573426246643,5.28382921218872,1.0,0.629576742649078,4.28382921218872,1.0,1.0,0.0,0.188982233405113,3.41421365737915,3.93198561668396,0.0,1.91421353816986,0.0,0.0,0.0,0.201686650514603,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.0500885471701622,0.0,0.5,0.0,0.0,0.0,0.0,3.0,-0.0941426753997803,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0433878935873508,1.0,92.2391052246094,0.0,0.0,0.0,0.0,73.0770034790039,0.0,0.0,0.0,10.0,42.6243476867676,0.0,0.0,10.0,15.6424789428711,0.0,0.0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.577350258827209,0.0,0.0,0.0,3.78763914108276,0.0,0.0,0.0,0.954395353794098,29.0,0.0,6.0,0.0,0.0,0.0,7.05000019073486,0.0,0.0,0.0,0.0,6.74681758880615,45.5637664794922,3.29882264137268,15.7586870193481,0.0,4.30751323699951,49.6097030639648,2.0,0.0,0.0,2.22692251205444,6.07735013961792,52.2765197753906,0.0,2.94337558746338,0.0,0.0,0.0,0.249357908964157,0.0,3.52072596549988,0.0,0.0,0.0,0.0,7.0,-0.0902454033493996,0.0,1.73205077648163,0.0,0.0,0.0,0.0,1.85185182094574,-0.121731474995613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.66666674613953,0.0872979238629341,5.0,522.301208496094,2.21354651451111,1.65470051765442,0.0,0.0,541.497863769531,0.0,0.0,0.0,42.0,628.735656738281,1.43159306049347,0.866025388240814,30.0,319.885223388672,2.5980761051178,0.0
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%29,2231.0625,4.48162126541138,3.0,5.8220682144165,0.0,1.62367284297943,0.0,4.02204656600952,4.0,2.15419459342957,531.0,0.0,33.0,11.4985065460205,2.43075942993164,0.0,1752.07995605469,0.0535190440714359,2.0,0.141539007425308,114.540000915527,15.3626708984375,40.8293952941895,9.23006629943848,32.2849731445312,2.0,7.09303569793701,46.3916473388672,6.0,0.0,2.0,4.89977693557739,17.5267333984375,47.460319519043,3.43097805976868,11.4904022216797,0.0,48.7376441955566,3.0,0.514551281929016,2.27854037284851,10.1321659088135,0.136082768440247,0.0,0.333333343267441,0.0,20.3136005401611,-0.298069924116135,1.42005097866058,7.76786422729492,0.0,0.348461717367172,2.4551637172699,6.06963872909546,10.222222328186,0.0763043835759163,0.865180850028992,5.99651432037354,4.0,3.82938742637634,0.0,1.0,4.55765247344971,6.68244552612305,-0.0740996673703194,1.0,1750.42810058594,0.89188665151596,1.58041763305664,0.0,2.96308016777039,1975.638671875,-0.0252956040203571,2.0,2.03636264801025,1525.0,2582.20556640625,0.104443646967411,0.232307806611061,116.0,2561.267578125,3.09129285812378,2.0
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,0.0,0.0,0.0,0.0,0.0577350258827209,0.0,0.0,0.0,0.0,19.0,0.0,2.0,0.0,0.0,0.0,80.0299987792969,0.0,1.0,0.0,58.6100006103516,2.97177743911743,6.49444532394409,1.20541250705719,4.85826539993286,1.0,0.676313042640686,5.21792840957642,1.0,0.0,1.0,0.186834469437599,4.28445720672607,2.719651222229,0.0,2.27005553245544,0.0,0.0,0.0,0.0986404120922089,0.0,1.80209517478943,0.0,0.0,0.0,0.0,5.0,-0.0489691384136677,0.0,0.81649661064148,0.0,0.0,0.0,0.0,2.25,0.00138602964580059,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,-0.00173709692899138,0.0,117.556098937988,0.100000001490116,0.40824830532074,0.0,0.0,102.004386901855,0.0,0.0,0.0,18.0,90.8186492919922,0.0,0.0,16.0,38.1896934509277,0.40824830532074,1.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,177.267486572266,1.55802857875824,3.0,2.07593297958374,0.0,0.59795218706131,0.0,1.65096366405487,0.0,0.590509176254272,67.0,0.0,10.0,5.85380077362061,0.621011316776276,0.0,328.010009765625,0.0240562614053488,2.0,0.0620014108717442,26.0200004577637,5.80940103530884,9.35998821258545,3.02670907974243,9.16618537902832,0.0,2.36004233360291,12.3323707580566,2.0,0.0,0.0,1.42530250549316,6.85337114334106,10.498556137085,0.825623095035553,4.19837713241577,0.0,4.16618537902832,3.0,0.0173182040452957,0.459063321352005,3.87279200553894,0.0680413842201233,0.0,0.25,0.0,7.11111116409302,-0.00708272028714418,0.165669485926628,2.86036610603333,0.0,0.20412415266037,2.33481526374817,1.65096366405487,2.72222232818604,0.000214335726923309,0.0138888889923692,1.81676292419434,4.0,2.94168281555176,0.0,0.0,1.33160018920898,1.70414197444916,-0.00383385550230742,0.0,476.004455566406,0.394337564706802,0.760079681873322,0.0,0.504473328590393,513.930419921875,0.00516740651801229,0.0,0.0680413842201233,84.0,647.2998046875,0.0481125228106976,0.16666667163372,42.0,496.706481933594,1.47827804088593,0.0
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%2C1-5H3,6702.08447265625,14.8657922744751,2.0,20.7547798156738,0.5,7.09309577941895,0.0,0.0,15.0,12.0242528915405,1761.0,0.0833333358168602,79.0,38.9654388427734,16.3666038513184,4.0,8924.0498046875,0.399425983428955,5.0,0.893241763114929,29.5400009155273,29.7734088897705,61.3344345092773,19.0037002563477,53.398307800293,1.0,16.6085777282715,76.6710510253906,9.0,1.0,0.0,13.2548694610596,31.4845523834229,85.8773727416992,10.9536046981812,21.0837211608887,0.0833333358168602,87.629867553711,4.0,0.461381554603577,8.23471736907959,19.522518157959,0.47696790099144,0.0,1.54697179794312,1.0,35.3107643127441,-0.227630451321602,6.18428897857666,16.3239517211914,0.0,1.06582605838776,12.0341920852661,9.73582553863525,15.4799995422363,-0.0861458033323288,4.45480728149414,14.0724639892578,7.0,8.45406913757324,2.24225974082947,12.0,11.1420593261719,7.84765625,0.133353546261787,2.0,3793.55859375,3.03668212890625,3.69371318817139,1.0,8.44656085968018,4542.79345703125,-0.0011835447512567,0.0,6.51268815994263,8379.0,6729.41943359375,0.972487211227417,1.10567438602448,236.0,7348.12646484375,8.62204551696777,4.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,485.552154541016,2.12406396865845,3.0,2.34669089317322,0.0,0.473270982503891,0.0,5.57554531097412,3.0,0.643812596797943,140.0,0.0294627826660872,14.0,8.83114051818848,0.595945954322815,0.0,493.019989013672,0.0580769516527653,1.0,0.0647992268204689,18.4599990844727,7.16986751556396,13.5489377975464,4.28429269790649,14.3283681869507,0.0,2.93761372566223,19.1028366088867,1.0,0.0,0.0,1.9756555557251,8.38890552520752,15.3283681869507,1.38513076305389,5.89817810058594,0.117851130664349,10.9962759017944,3.0,0.301699161529541,0.811331570148468,4.91881608963013,0.234708055853844,0.0,0.0,0.0,8.59171581268311,-0.233780384063721,0.448507010936737,4.09520864486694,0.0,0.310301214456558,1.86186528205872,1.65096366405487,3.80622839927673,0.0791313424706459,0.258580714464188,3.47019290924072,5.0,0.669432938098907,0.0,2.0,2.41545534133911,1.85950410366058,0.00869257375597954,0.0,613.731811523438,0.235702261328697,0.537457466125488,2.0,1.60457706451416,692.272216796875,-0.00417374027892947,0.0,1.09054040908813,197.0,906.129028320312,0.0138888889923692,0.0833333358168602,60.0,735.337097167969,1.32770919799805,0.0
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%2C17H2,2836.1240234375,7.69994640350342,7.0,12.7544097900391,0.0,2.17456483840942,0.0,3.81983685493469,0.0,3.44091868400574,250.0,0.0,38.0,14.0497217178345,4.74156284332275,0.0,442.049987792969,0.0614449754357338,0.0,0.17352993786335,60.1599998474121,12.7085199356079,107.425109863281,7.06558513641357,33.1357192993164,0.0,5.91639375686646,56.2714385986328,0.0,2.0,0.0,4.4208607673645,13.7316865921021,76.1769180297852,3.58255457878113,9.01974487304688,0.0,118.756385803223,5.0,0.302769124507904,2.28682661056519,8.53448677062988,0.16573129594326,0.0,0.0,0.0,13.9591836929321,-0.0717527121305466,1.42971575260162,7.78956651687622,0.0,0.453905135393143,0.0,17.2629127502441,5.080078125,0.0102145653218031,0.776680588722229,6.83024263381958,10.0,0.0,0.0,0.0,5.66599321365356,2.08601188659668,-0.0514332093298435,0.0,1727.15197753906,1.01051509380341,1.54314255714417,0.0,3.65047097206116,2103.46752929688,-0.180026113986969,0.0,2.53844237327576,592.0,3153.36572265625,0.262178868055344,0.656827688217163,106.0,3470.5986328125,4.3491005897522,2.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,621.462097167969,2.12706422805786,3.0,2.76955556869507,0.0,0.960093557834625,0.0,2.14426136016846,1.0,0.797893106937408,155.0,0.0,16.0,7.57937431335449,0.88656210899353,0.0,328.040008544922,0.0240562614053488,1.0,0.0653127580881119,32.5900001525879,8.60137176513672,29.559965133667,4.60340785980225,17.5679378509521,1.0,3.29439663887024,26.1910629272461,1.0,0.0,1.0,2.21659779548645,9.8449354171753,32.6824417114258,1.07499957084656,6.13022899627686,0.0,18.1761169433594,3.0,0.186987280845642,0.706988573074341,5.38276815414429,0.0680413842201233,0.0,0.0,0.0,11.0769233703613,-0.0831747055053711,0.341370403766632,4.13940525054932,0.0,0.184195280075073,1.14297616481781,2.40685200691223,5.02422142028809,-0.00109663745388389,0.169737562537193,2.60883259773254,6.0,0.934275984764099,0.0,1.0,2.00753474235535,3.32409977912903,-0.022501839324832,2.0,780.319885253906,0.472573101520538,0.964203774929047,0.0,1.16523063182831,855.311401367188,0.0105084888637066,0.0,0.663434386253357,262.0,1078.45239257812,0.107142858207226,0.16666667163372,60.0,948.019287109375,1.94286894798279,1.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,224.225357055664,2.17455840110779,2.0,2.13370633125305,0.0,0.463156819343567,0.0,3.96540641784668,0.0,0.491504997014999,76.0,0.0,12.0,4.29827976226807,0.390184938907623,0.0,199.029998779297,0.0277777779847383,1.0,0.0402003787457943,34.1399993896484,5.57311105728149,11.9089260101318,2.91610550880432,11.2731170654297,0.0,2.04359650611877,14.7710237503052,1.0,2.0,0.0,1.31215047836304,7.56047773361206,13.8269233703613,0.768270313739777,4.71521425247192,0.0,10.1587371826172,4.0,0.0564448907971382,0.382261961698532,4.16961240768433,0.0833333358168602,0.0,0.0,0.0,8.10000038146973,-0.00296586193144321,0.118254981935024,3.03412985801697,0.0,0.131445854902267,1.3731781244278,1.0,3.40828394889832,-0.0134109333157539,0.0327086187899113,2.33534574508667,5.0,1.41421353816986,0.0,0.0,1.34171581268311,1.99111115932465,-0.00380472932010889,0.0,416.365631103516,0.246155083179474,0.705118358135223,0.0,0.565641164779663,455.863525390625,-0.00809740088880062,0.0,0.240562617778778,114.0,567.701110839844,0.0480260848999023,0.232307806611061,46.0,467.438720703125,1.49826681613922,0.0
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,42.1228370666504,1.81066012382507,0.0,0.0,1.5,0.410997480154037,0.0,0.0,0.0,0.329927980899811,41.0,0.0,9.0,0.0,0.0,0.0,200.050003051758,0.0,3.0,0.0,54.5699996948242,5.30414915084839,16.7482891082764,2.3207380771637,17.7372817993164,0.0,1.49315094947815,18.3833332061768,0.0,1.0,0.0,1.00673413276672,6.62132024765015,11.9888277053833,0.33557802438736,3.6819806098938,0.0,3.0,0.0,0.57679146528244,0.0,2.87132024765015,0.0,0.0,0.75,0.0,8.0,-0.616615951061249,0.0,2.56066012382507,0.0,0.0,0.0,0.0,3.11111116409302,0.647864699363708,0.0,0.75,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.425905048847198,0.0,122.145515441895,0.182665541768074,0.926776707172394,3.0,0.0,117.8623046875,0.106260575354099,0.0,0.0,64.0,136.361541748047,0.0,0.0,32.0,120.719718933105,2.03033018112183,0.0
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,495.44091796875,1.82685959339142,0.0,2.03098368644714,0.0,0.462400943040848,0.0,6.08364343643188,5.0,0.758583724498749,103.0,0.0,10.0,3.04182171821594,0.779020667076111,0.0,466.049987792969,0.102062076330185,0.0,0.0510310381650925,74.7799987792969,6.74370431900024,19.8111476898193,4.63450241088867,20.9488468170166,0.0,3.59427690505981,20.9859600067139,0.0,2.0,1.0,2.2754909992218,8.31999111175537,14.6682167053223,1.80025029182434,5.07829809188843,0.0,14.4983072280884,0.0,0.22983606159687,1.25003123283386,5.26882028579712,0.102062076330185,0.0,0.0,0.0,9.09090900421143,-0.199945762753487,0.450892895460129,2.62579250335693,0.0,0.0721687823534012,0.0,0.0,3.59999990463257,0.126803621649742,0.246660634875298,2.25728917121887,0.0,0.0,0.0,6.0,1.57320654392242,3.78698229789734,-0.0253921505063772,0.0,660.000671386719,0.439539194107056,1.76478433609009,0.0,0.679412364959717,706.84814453125,-0.0150663023814559,1.0,0.378354996442795,160.0,907.137756347656,0.0,0.0,52.0,643.481872558594,1.00310969352722,0.0
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,128.432708740234,0.594861328601837,0.0,0.492799282073975,0.0,0.331927299499512,0.0,7.73231601715088,3.0,0.343013048171997,60.0,0.0,7.0,3.96540641784668,0.244531080126762,1.0,344.0,0.0680413842201233,0.0,0.039283711463213,0.0,5.13782835006714,8.0,3.20790815353394,8.0,1.0,2.28023886680603,9.0,0.0,0.0,0.0,1.64295637607574,5.81999111175537,7.0,1.0310971736908,3.9318516254425,0.0,3.0,0.0,0.00488553149625659,0.6429563164711,2.91228413581848,0.102062076330185,0.0,0.0,0.0,6.125,-7.03271653037518e-05,0.157134845852852,2.30209517478943,0.0,0.0721687823534012,2.00414514541626,0.0,3.11111116409302,-0.00294717820361257,0.0555555559694767,1.59538793563843,3.0,0.5,0.0,3.0,1.10517168045044,1.79999995231628,-0.000382288068067282,0.0,426.050231933594,0.16666667163372,0.20412415266037,0.0,0.348461717367172,444.628234863281,0.00081233453238383,0.0,0.144337564706802,64.0,499.55419921875,0.0,0.0,34.0,358.130035400391,0.492799282073975,0.0
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%2918,6848.66748046875,42.875,0.0,86.328125,0.0,23.7589130401611,0.0,0.0,0.0,53.3493461608887,232.0,0.941946685314178,78.0,0.0,110.983833312988,8.0,214.119995117188,4.06130933761597,0.0,13.5892601013184,0.0,18.6067218780518,114.553039550781,10.3033609390259,49.4208488464355,0.0,13.6068620681763,133.881103515625,0.0,0.0,0.0,17.2899150848389,17.0,318.319915771484,15.9015398025513,9.5,0.875,321.417358398438,0.0,0.602841317653656,13.7587175369263,12.25,3.5625,0.0,0.0,0.0,14.3520708084106,0.102716021239758,10.7297611236572,15.0,0.0,11.3125,0.0,0.0,2.33333325386047,-0.126361042261124,7.26495933532715,13.75,0.0,0.0,0.0,2.0,11.8125,0.478709995746613,-0.694082379341125,12.0,4164.9453125,5.75434112548828,5.0,0.0,9.125,6187.4697265625,0.196705862879753,0.0,6.140625,680.0,12246.8056640625,8.13638210296631,6.40625,172.0,13292.548828125,19.625,0.0
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%2C1H3,1914.26245117188,5.69190645217896,5.0,8.2508716583252,0.0,1.13458657264709,0.577350258827209,8.92957592010498,0.0,1.42490601539612,432.0,0.0,37.0,17.8824920654297,1.6287670135498,0.0,938.059997558594,0.0726673752069473,1.0,0.118647456169128,75.5999984741211,12.3153247833252,26.4033718109131,6.96616077423096,27.2975673675537,0.0,5.13476133346558,38.4323196411133,1.0,3.0,0.0,3.50165772438049,16.3969764709473,41.7340431213379,2.35384774208069,11.0585508346558,0.0,37.8409767150879,7.0,0.255127787590027,1.60738503932953,10.0904054641724,0.206930264830589,0.0,0.0,0.0,17.8111991882324,-0.0238393116742373,0.771543741226196,8.27890110015869,0.0,0.435882389545441,1.4901704788208,6.72347736358643,7.92000007629395,-0.134345144033432,0.409838229417801,6.83906745910645,13.0,1.49918401241302,0.0,0.0,5.78041744232178,4.15879011154175,-0.0303812120109797,0.0,1460.64099121094,0.610982358455658,1.59929239749908,0.0,3.55745267868042,1714.18090820312,0.0746041536331177,1.0,2.48789691925049,1204.0,2375.431640625,0.0827620327472687,0.423946142196655,120.0,2406.98168945312,3.67789196968079,2.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,331.091003417969,1.38447082042694,2.0,1.6854807138443,0.0,0.259400397539139,,3.30192732810974,0.0,0.290459334850311,115.0,0.0,11.0,6.29469060897827,0.271665543317795,0.0,290.029998779297,0.0277777779847383,1.0,0.0248451996594667,52.8199996948242,6.15104198455811,12.9089260101318,3.21579432487488,11.9965543746948,1.0,2.17541480064392,16.0482978820801,1.0,,,1.14061212539673,8.26758480072021,12.3286466598511,0.71400249004364,5.18154048919678,0.0,9.16246128082275,4.0,0.186470657587051,0.431203037500381,4.75544691085815,0.0833333358168602,,0.0,,9.09090900421143,-0.090660572052002,0.141808107495308,2.94016623497009,0.0,0.142258897423744,0.894427180290222,0.965489387512207,4.13265323638916,0.0124858040362597,0.0676819086074829,2.23148417472839,6.0,1.14471423625946,0.0,0.0,1.74555850028992,3.26530623435974,-0.00854060240089893,,492.451721191406,0.249071195721626,0.901047587394714,,0.788991153240204,529.390014648438,-0.0379810817539692,,0.532657027244568,166.0,645.596069335938,0.0,0.0,50.0,511.763366699219,1.05047678947449,1.0
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,1113.43127441406,4.23187971115112,2.0,5.29344415664673,0.666666686534882,0.724245607852936,0.577350258827209,6.86643552780151,0.0,0.964957296848297,260.0,0.0628882050514221,24.0,10.1808624267578,0.964431703090668,0.0,404.059997558594,0.104837149381638,0.0,0.120751820504665,76.2600021362305,8.60783767700195,20.4033718109131,4.92225551605225,21.7682266235352,4.0,3.46727204322815,31.5116806030273,0.0,2.0,0.0,2.44121479988098,11.8280630111694,28.2619762420654,1.67827200889587,8.25401973724365,0.214076176285744,24.3769435882568,2.0,0.384926021099091,0.99939888715744,7.52682495117188,0.411054402589798,0.200000002980232,0.0,0.0,12.055401802063,-0.209177553653717,0.550380885601044,6.45066022872925,0.0,0.671273171901703,0.0,2.52506470680237,4.93827152252197,-0.0547844134271145,0.30786919593811,5.41139984130859,7.0,0.0,0.0,0.0,4.00326442718506,2.29072308540344,0.150061786174774,0.0,926.654541015625,0.335732460021973,1.10549890995026,0.0,2.89882826805115,1110.23303222656,-0.0731065422296524,0.0,1.97235119342804,510.0,1585.07202148438,0.0592991858720779,0.358304977416992,92.0,1339.57861328125,2.82367992401123,1.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,161.086120605469,1.1148077249527,0.0,1.04044008255005,0.0,0.364492356777191,2.0,3.30192732810974,4.0,0.341961145401001,100.0,0.0,11.0,0.0,0.287093758583069,0.0,234.059997558594,0.0500000007450581,0.0,0.0447213612496853,65.3399963378906,5.43377828598022,12.9888906478882,3.03005933761597,12.4916486740112,0.0,2.07062554359436,14.4364137649536,4.0,2.0,0.0,1.46339559555054,7.39734125137329,13.3530969619751,0.848634243011475,4.86370325088501,0.0,8.04834365844727,0.0,0.130721837282181,0.539520800113678,3.70324802398682,0.0833333358168602,0.333333343267441,0.0,2.0,8.10000038146973,-0.0536257512867451,0.173742353916168,3.12102699279785,0.0,0.117851130664349,0.0,0.0,4.0,0.0126407528296113,0.0431815050542355,2.04798078536987,0.0,0.0,0.0,0.0,1.47140455245972,2.28571438789368,-0.000114329952339176,0.0,366.275207519531,0.200000002980232,0.40824830532074,0.0,0.902368903160095,399.000610351562,-0.0702339708805084,0.0,0.402368932962418,125.0,480.539245605469,0.0,0.0,44.0,376.570007324219,0.98559856414795,0.0
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%2C3-4H2,2071.3046875,5.97718906402588,0.0,8.53145694732666,0.0,5.94472932815552,0.0,3.96540641784668,2.0,5.07513189315796,235.0,0.0372678004205227,30.0,6.99928522109985,5.51774215698242,2.0,478.079986572266,0.184332758188248,0.0,0.278502225875854,385.959991455078,12.8249940872192,56.8876953125,7.62444305419922,31.5867538452148,2.0,8.20241355895996,73.2724914550781,2.0,2.0,0.0,6.16645097732544,13.4996356964111,90.4400482177734,3.44831490516663,8.34304141998291,0.0641500279307365,42.1304550170898,0.0,0.508817732334137,2.69017839431763,8.34166049957275,0.347716152667999,0.0,0.0,1.0,14.4099721908569,-0.194331899285316,1.70590054988861,6.90099382400513,0.0,0.615596115589142,0.0,4.4615421295166,5.17479181289673,-0.0395347066223621,1.16393792629242,4.82265472412109,2.0,0.0,0.0,2.0,4.03859043121338,2.65927982330322,-0.0138863427564502,4.0,1708.55078125,2.80946946144104,2.13230037689209,0.0,2.42504143714905,2025.01196289062,0.00565024605020881,0.0,1.55934536457062,567.0,2885.89379882812,1.65731203556061,1.06674861907959,96.0,2677.8310546875,5.07260036468506,2.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,32.0823135375977,0.288675129413605,0.0,0.0,0.0,0.742307484149933,0.0,0.5,2.0,0.420848786830902,29.0,0.0,4.0,2.0,0.0,0.0,70.0299987792969,0.0,0.0,0.0,0.0,5.39324426651001,29.1382598876953,3.07471776008606,10.8552122116089,0.0,2.14031529426575,12.8069496154785,2.0,0.0,0.0,1.70443499088287,4.99156379699707,23.3289813995361,0.371153742074966,2.80806040763855,0.0,8.71275329589844,0.0,0.149364098906517,0.0,1.92166829109192,0.0,0.0,0.0,0.0,6.0,-0.0248940158635378,0.0,1.39384686946869,0.0,0.0,0.0,0.0,3.20000004768372,-0.0746820494532585,0.0,0.288675129413605,0.0,0.0,0.0,1.0,0.0,3.0,-3.46944695195361e-18,3.0,310.086273193359,0.327326834201813,0.288675129413605,0.0,0.0,289.183959960938,0.0248940158635378,0.0,0.0,31.0,263.730133056641,0.0,0.0,20.0,160.229598999023,0.577350258827209,0.0
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,58.0200004577637,0.0,1.0,0.0,38.0499992370605,2.0773503780365,3.71997618675232,0.788675129413605,2.52617335319519,0.0,0.288675129413605,1.16618525981903,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0300061777234077,0.0,0.70710676908493,0.0,0.0,0.0,0.0,3.0,-0.0123257851228118,0.0,0.0,0.0,0.0,0.0,0.0,2.0,-0.00267730373889208,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.1303482055664,0.0,0.0,0.0,0.0,37.9149513244629,0.0,1.0,0.0,4.0,16.9173698425293,0.0,0.0,6.0,0.0,0.0,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,752.326538085938,4.97606754302979,6.0,7.01965713500977,0.0,2.30384564399719,0.0,0.0,0.0,2.87501883506775,102.0,0.0,21.0,0.0,3.63859963417053,0.0,37.060001373291,0.015625,0.0,0.0955731347203255,20.2299995422363,9.11668109893799,51.3382377624512,4.55834054946899,22.0907783508301,0.0,3.80834031105042,38.1815567016602,0.0,,,3.44343066215515,9.46410179138184,77.8965454101562,1.72171533107758,5.46410179138184,0.0,58.8057632446289,0.0,0.226349651813507,0.860857665538788,5.154700756073,0.0370370373129845,0.0,0.0,,10.0833330154419,-0.00179769203532487,0.383553832769394,4.97606754302979,0.0,0.222222223877907,0.0,9.1254653930664,3.3950617313385,-0.111216224730015,0.0962037816643715,2.87293410301208,6.0,0.0,0.0,0.0,1.65868926048279,1.5625,-0.0553342513740063,,991.575927734375,0.764585077762604,1.15470051765442,,0.829344630241394,1146.26867675781,-4.31625630881172e-06,,0.222222223877907,174.0,1599.27185058594,0.384815126657486,0.666666686534882,60.0,1551.85754394531,3.64273452758789,0.0
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,239.66650390625,0.55258584022522,0.0,0.34552201628685,0.0,0.349509388208389,1.0,1.31037068367004,1.0,0.179766267538071,98.0,0.0,8.0,1.39247667789459,0.0936020165681839,1.0,439.029998779297,0.0,3.0,0.0,32.6699981689453,6.74183320999146,11.4944448471069,3.3705108165741,10.1906356811523,1.0,2.60667157173157,11.218207359314,2.0,1.0,0.0,0.993149876594543,7.98312759399414,9.21792888641357,0.413965612649918,4.66390228271484,0.0,6.83064794540405,0.0,0.242552220821381,0.187882915139198,3.83817052841187,0.0,0.0,0.721124768257141,1.0,10.0,-0.122617870569229,0.15982511639595,2.17532134056091,0.0,0.0,2.85128545761108,0.0,5.76000022888184,-0.03256731107831,0.0222222227603197,1.07868528366089,0.0,1.75441062450409,0.0,1.0,0.581224262714386,7.0,0.0492390729486942,0.0,399.307891845703,0.523718357086182,0.696923434734344,0.0,0.485702246427536,390.847686767578,-0.00333867105655372,0.0,0.16666667163372,146.0,404.295654296875,0.0,0.0,38.0,308.289916992188,0.78147441148758,0.0
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%2C1-2H3,2102.1337890625,6.19432258605957,4.0,9.86476612091064,0.0,1.13761103153229,0.0,4.84461307525635,4.0,1.59590184688568,309.0,0.0,37.0,8.86262512207031,2.02821898460388,0.0,1015.09997558594,0.020833333954215,2.0,0.0383675172924995,71.5199966430664,12.5916547775269,31.6839733123779,6.91943359375,27.7901458740234,0.0,4.86213111877441,43.4582748413086,5.0,4.0,0.0,3.09367704391479,17.7840919494629,45.1969032287598,2.24543881416321,10.6284465789795,0.0,52.2169647216797,2.0,0.465274930000305,1.54535627365112,10.2648763656616,0.0555555559694767,0.908560276031494,0.16666667163372,1.0,21.043478012085,-0.204728439450264,0.897377729415894,6.90275955200195,0.0,0.124002821743488,3.57098054885864,3.53277564048767,8.90909099578857,0.0219641383737326,0.401316970586777,5.49538612365723,5.0,1.555304646492,0.25,2.0,4.86656904220581,5.5,0.0942933037877083,0.0,1154.609375,0.588813781738281,2.72697305679321,0.0,3.78215932846069,1345.15515136719,-0.0348346643149853,0.0,2.03072142601013,1082.0,1871.46203613281,0.114049226045609,0.851455628871918,112.0,2122.20458984375,4.56718683242798,0.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,3.97903060913086,27.1382598876953,1.96396100521088,8.85521221160889,0.0,2.22692251205444,26.1382598876953,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.146240457892418,0.0,1.73205077648163,0.0,0.0,0.0,0.0,4.0,-0.109680347144604,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0365601144731045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,3.0,177.885971069336,0.841697573661804,0.577350258827209,0.0,0.0,151.20263671875,0.0,0.0,0.0,9.0,105.975578308105,0.0,0.0,12.0,0.0,0.0,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,844.357788085938,1.65096294879913,0.0,1.36094164848328,0.0,1.55616307258606,0.0,0.94494080543518,3.0,1.85827910900116,120.0,0.0,13.0,2.48111128807068,1.70772552490234,0.0,493.040008544922,0.0,2.0,0.0,60.6300010681152,9.85902404785156,32.3282470703125,5.6350998878479,18.4596481323242,1.0,4.38782167434692,29.260311126709,5.0,0.0,0.0,3.27570009231567,9.56047821044922,30.0654010772705,2.03264260292053,5.61259078979492,0.0,21.4668483734131,0.0,0.125866040587425,1.07721483707428,4.52505731582642,0.0,0.0,0.516459047794342,1.0,12.0,-0.0807284787297249,0.389019966125488,3.05285143852234,0.0,0.0,3.06562209129333,0.333333343267441,6.50887584686279,0.0329166315495968,0.252089321613312,1.92534029483795,1.0,1.81712055206299,0.0,0.0,0.897568464279175,5.32544374465942,-0.0232883598655462,1.0,1025.51806640625,0.730686962604523,0.810617208480835,0.0,0.40824830532074,1062.30139160156,-0.0205881763249636,0.0,0.272165536880493,224.0,1200.66345214844,0.167705103754997,0.117851130664349,48.0,1105.21606445312,1.40652620792389,2.0
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,37.0299987792969,0.0,0.0,0.0,58.6100006103516,2.04912781715393,5.49444532394409,0.774596691131592,3.85826516151428,0.0,0.264541238546371,2.719651222229,0.0,0.0,1.0,0.0666666701436043,3.41421365737915,1.55346596240997,0.0,1.91421353816986,0.0,0.0,0.0,0.117822125554085,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.082187831401825,0.0,0.5,0.0,0.0,0.0,0.0,3.0,0.0266071762889624,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,-0.00333040975965559,0.0,66.9199447631836,0.0,0.0,0.0,0.0,52.6293716430664,0.0,0.0,0.0,10.0,32.8359870910645,0.0,0.0,10.0,13.6284637451172,0.0,0.0
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,288.307525634766,0.760310351848602,1.0,0.953232765197754,0.5,0.243120849132538,0.0,7.73231601715088,1.0,0.226925730705261,120.0,0.0,10.0,4.81370401382446,0.218472510576248,0.0,331.019989013672,0.0320750139653683,1.0,0.0226804614067078,26.2999992370605,6.41035461425781,12.5489377975464,3.46116042137146,11.9962759017944,1.0,2.26585531234741,14.7707452774048,2.0,1.0,0.0,1.28492319583893,8.10444831848145,10.9962759017944,0.759200513362885,5.2876935005188,0.0,7.99627590179443,5.0,0.275741517543793,0.492039620876312,4.47523307800293,0.102062076330185,0.0,0.0,0.0,9.09090900421143,-0.174935668706894,0.172968089580536,2.87701010704041,0.0,0.0721687823534012,1.16253924369812,0.333333343267441,4.79289960861206,0.0635732114315033,0.0736740306019783,2.04485034942627,5.0,1.0,0.0,0.0,1.65869188308716,3.78698229789734,-0.0248928684741259,0.0,471.269958496094,0.201184466481209,0.61237245798111,1.0,0.739859580993652,497.648498535156,-0.00212037307210267,0.0,0.421097666025162,174.0,576.957153320312,0.0,0.0,48.0,452.118377685547,0.721687853336334,1.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2529.98168945312,6.77989387512207,3.0,8.36542320251465,0.0,1.46677803993225,0.0,10.931378364563,0.0,1.64263105392456,742.0,0.0,42.0,16.0254917144775,1.66931140422821,0.0,1180.09997558594,0.0766792371869087,0.0,0.0830052196979523,51.3800010681152,14.6925964355469,39.4400520324707,8.73405265808105,41.0832366943359,3.0,6.49956655502319,53.6796188354492,0.0,4.0,1.0,4.34638118743896,20.1480541229248,55.6004219055176,2.77875185012817,13.3481740951538,0.0,50.1462745666504,8.0,0.638088941574097,1.82762670516968,12.5559740066528,0.253436774015427,0.0,0.0,0.0,22.6800003051758,-0.274603754281998,0.970848202705383,9.69756984710693,0.0,0.32819864153862,0.0,4.64250040054321,10.3469390869141,0.112113937735558,0.53082811832428,7.64509916305542,14.0,0.0,0.0,0.0,5.90492820739746,6.49750089645386,-0.258172333240509,0.0,1955.6884765625,0.865191280841827,2.51230525970459,0.0,3.71394181251526,2250.42944335938,0.0262050144374371,2.0,2.47297692298889,2428.0,3080.43408203125,0.113272249698639,0.580769538879395,144.0,2992.37060546875,4.73117160797119,4.0
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%29,306.242279052734,1.13807117938995,0.0,1.10848152637482,0.0,0.227266326546669,1.0,1.0,2.0,0.248860046267509,109.0,0.0,9.0,2.82842707633972,0.179323434829712,0.0,374.049987792969,0.0,2.0,0.0,73.129997253418,6.61131620407104,14.0433835983276,3.17647862434387,11.8548192977905,2.0,2.25717997550964,14.9889516830444,0.0,1.0,2.0,0.877904295921326,8.85337162017822,10.8821125030518,0.499600201845169,5.01974439620972,0.0,10.9928302764893,0.0,0.359595775604248,0.220643550157547,4.7059178352356,0.0,0.0,0.5,1.0,11.0,-0.144698187708855,0.0713865458965302,2.11058974266052,0.0,0.0,0.894427180290222,0.333333343267441,5.625,-0.0191472489386797,0.0427730940282345,1.54044008255005,0.0,0.942809045314789,0.0,2.0,0.872779250144958,7.90123462677002,0.0491924658417702,0.0,397.461730957031,0.335260391235352,1.10517168045044,0.0,0.272165536880493,398.048126220703,-0.226598292589188,0.0,0.272165536880493,184.0,438.204193115234,0.0,0.0,44.0,345.830230712891,0.89516818523407,2.0
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,5796.02587890625,9.18735599517822,11.0,14.4307022094727,0.0,9.42050743103027,0.0,0.0,0.0,15.6546773910522,297.0,0.0,42.0,3.91398096084595,24.5328044891357,2.0,109.089996337891,0.0336671955883503,0.0,0.312004715204239,0.0,23.7530002593994,410.322814941406,12.1651744842529,72.8740768432617,0.0,11.0477504730225,135.748153686523,0.0,0.0,0.0,12.5988855361938,16.0579605102539,425.907409667969,7.89288759231567,9.6793155670166,0.0,452.860137939453,1.0,0.281848609447479,5.20942163467407,9.3587875366211,0.0823979601264,0.0,0.0,0.0,17.3553714752197,-0.0202642679214478,3.16333961486816,8.71073913574219,0.0,0.414201349020004,0.0,21.7772998809814,6.24567461013794,-0.0915381088852882,1.61117732524872,6.39242315292358,0.0,0.0,0.0,10.0,4.7121639251709,2.8125,-0.0316697806119919,0.0,3490.31176757812,2.41041254997253,2.04077744483948,0.0,3.05596089363098,4189.7197265625,-0.0164246745407581,0.0,1.65764534473419,810.0,6209.20849609375,1.75433719158173,0.999692857265472,112.0,6969.6337890625,5.91898965835571,0.0
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,133.565765380859,0.0,0.0,0.0,0.0,0.0,0.0,2.52506470680237,4.0,0.0,74.0,0.0,5.0,0.0,0.0,0.0,169.039993286133,0.0,0.0,0.0,18.4599990844727,5.91271066665649,24.9744453430176,3.25826787948608,12.2318429946899,0.0,1.4711502790451,12.5281553268433,2.0,0.0,0.0,0.83491849899292,6.24264049530029,9.6779441833496,0.445177972316742,3.91421365737915,0.0,8.56765842437744,0.0,0.463006407022476,0.175297290086746,2.41421365737915,0.0,0.0,0.0,0.0,8.0,-0.335939317941666,0.0944911167025566,1.45710682868958,0.0,0.0,0.0,0.0,7.0,0.0628999620676041,0.0535714291036129,0.853553414344788,0.0,0.0,0.0,0.0,0.478553384542465,7.19999980926514,0.162590682506561,2.0,271.484558105469,0.0,0.0,2.0,0.25,246.446624755859,-0.225994199514389,0.0,0.125,84.0,208.866516113281,0.0,0.0,26.0,172.696441650391,0.0,0.0
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%2C1H3,1270.50952148438,3.65876579284668,3.0,4.87816905975342,0.0,0.85537314414978,0.516397774219513,7.36638021469116,4.0,1.1070761680603,244.0,0.0,26.0,8.0069055557251,1.09820675849915,0.0,919.070007324219,0.0240562614053488,1.0,0.0335447043180466,89.870002746582,10.165828704834,22.1778411865234,5.56530714035034,20.7682266235352,0.0,3.6428234577179,26.4323196411133,4.0,2.0,2.0,2.55233263969421,13.5436058044434,29.7924003601074,1.69061100482941,8.63375854492188,0.0,30.7883968353271,3.0,0.379887402057648,1.00296807289124,6.98676156997681,0.0680413842201233,0.25,0.0,1.0,16.0555553436279,-0.128604546189308,0.506050169467926,5.45494270324707,0.0,0.126679942011833,1.27478933334351,1.65096366405487,8.22684288024902,-0.167151227593422,0.284815698862076,4.41096067428589,6.0,0.965489387512207,0.0,0.0,3.36733889579773,4.56599283218384,0.116942562162876,0.0,954.350341796875,0.360325306653976,0.969416081905365,0.0,2.06219673156738,1076.61901855469,0.0397315360605717,1.0,1.32175493240356,618.0,1407.56750488281,0.0666599869728088,0.287457466125488,82.0,1487.86584472656,2.39111232757568,0.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,235.378311157227,2.17455840110779,2.0,2.13370633125305,0.0,0.502757966518402,0.0,3.96540641784668,0.0,0.537419259548187,76.0,0.0,12.0,4.29827976226807,0.427615135908127,0.0,106.040000915527,0.0277777779847383,0.0,0.043919637799263,34.1399993896484,5.70700454711914,19.6216793060303,2.98305225372314,13.2248544692993,0.0,2.1157214641571,18.6744976043701,0.0,2.0,0.0,1.36876165866852,7.56047773361206,20.0064849853516,0.80453473329544,4.71521425247192,0.0,17.3102626800537,4.0,0.0910036116838455,0.396142452955246,4.16961240768433,0.0833333358168602,0.0,0.0,0.0,8.10000038146973,0.00467242067679763,0.125693514943123,3.03412985801697,0.0,0.131445854902267,0.0,1.0,3.40828394889832,-0.0326237194240093,0.0343719236552715,2.33534574508667,6.0,0.0,0.0,0.0,1.34171581268311,1.99111115932465,-0.0436793453991413,1.0,449.754547119141,0.265480935573578,0.705118358135223,0.0,0.565641164779663,494.746337890625,0.0265223737806082,0.0,0.240562617778778,114.0,612.896240234375,0.0530159994959831,0.232307806611061,46.0,500.190124511719,1.49826681613922,0.0
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,107.514770507812,0.594861328601837,1.0,0.492799282073975,0.0,0.144337564706802,0.0,6.08364343643188,0.0,0.138888895511627,60.0,0.0,7.0,3.04182171821594,0.096225045621395,0.0,200.020004272461,0.0320750139653683,0.0,0.0160375069826841,38.0499992370605,4.46410179138184,8.7199764251709,2.44935870170593,8.52617359161377,0.0,1.51036298274994,9.49855613708496,0.0,0.0,0.0,0.940455734729767,5.81999111175537,7.66474103927612,0.534377872943878,3.9318516254425,0.0,3.4985556602478,5.0,0.0130144907161593,0.303561210632324,2.91228413581848,0.102062076330185,0.0,0.0,0.0,6.125,-0.00283014448359609,0.0641500279307365,2.30209517478943,0.0,0.0721687823534012,0.0,0.0,3.11111116409302,-0.0030921611469239,0.0185185186564922,1.59538793563843,6.0,0.0,0.0,0.0,1.10517168045044,1.79999995231628,-0.000550071068573743,0.0,358.678344726562,0.0833333358168602,0.20412415266037,0.0,0.348461717367172,374.542022705078,-3.40748665621504e-05,1.0,0.144337564706802,64.0,420.941925048828,0.0,0.0,34.0,301.018035888672,0.492799282073975,0.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,345.194702148438,0.594861328601837,0.0,0.55258584022522,0.0,0.182246178388596,1.0,6.12046384811401,6.0,0.207735031843185,116.0,0.0,10.0,0.0,0.211535513401031,0.0,674.030029296875,0.0,2.0,0.0,32.6699981689453,7.54531621932983,12.4944448471069,4.42924308776855,11.2458248138428,0.0,2.74241948127747,11.218207359314,4.0,1.0,0.0,1.65503239631653,8.52709770202637,11.3289251327515,0.874708950519562,5.34606504440308,0.0,10.3289251327515,0.0,0.0583857148885727,0.580877065658569,3.55873084068298,0.0,0.0,0.125,1.0,11.0,-0.0322742648422718,0.271750599145889,2.509202003479,0.0,0.0,3.65134453773499,0.0,8.10000038146973,0.0289574041962624,0.111803397536278,1.53818440437317,0.0,0.0,0.0,4.0,1.07014954090118,6.40000009536743,-0.0211941730231047,,451.663146972656,0.100000001490116,0.20412415266037,0.0,0.564968049526215,442.697601318359,-0.00434306636452675,0.0,0.144337564706802,188.0,445.069641113281,0.0,0.0,40.0,412.456115722656,0.492799282073975,0.0
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%29,464.832824707031,1.28025674819946,2.0,1.51184463500977,0.0,0.372280240058899,0.0,4.88359355926514,1.0,0.330740511417389,173.0,0.0,14.0,6.69682168960571,0.331461280584335,0.0,469.040008544922,0.0277777779847383,1.0,0.0335307456552982,64.8499984741211,7.3581485748291,15.2689142227173,3.91196870803833,14.3565425872803,1.0,2.62585759162903,18.0485763549805,2.0,0.0,2.0,1.48331451416016,9.6817979812622,16.0485763549805,0.830141961574554,6.21954536437988,0.0,11.4948320388794,4.0,0.203630536794662,0.562403619289398,5.26619672775269,0.0833333358168602,0.0,0.0,0.0,11.0769233703613,-0.0840930491685867,0.244280084967613,3.69594192504883,0.0,0.117851130664349,0.846259415149689,0.793700516223907,5.671875,-0.0318643823266029,0.0926776006817818,2.49744319915771,5.0,0.987950623035431,0.0,0.0,2.04044008255005,4.15224933624268,0.0246256161481142,0.0,617.910217285156,0.301184475421906,0.81649661064148,0.0,1.23429620265961,665.317321777344,0.00821152422577143,1.0,0.647568464279175,284.0,806.4755859375,0.0,0.0,58.0,689.923950195312,1.21448707580566,1.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,0.0,0.0539949238300323,0.0,0.0,0.0,0.0,24.0,0.0,4.0,0.0,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.0,2.5118579864502,12.0081768035889,1.0059289932251,7.32714033126831,2.0,0.520821630954742,11.3312282562256,0.0,0.0,0.0,0.142857149243355,5.154700756073,10.0081768035889,0.0,2.64273452758789,0.0,0.0,0.0,0.3345066010952,0.0,2.48803377151489,0.0,0.0,0.0,0.0,6.0,-0.111502200365067,0.0,1.33333337306976,0.0,0.0,0.0,1.0,2.22222232818604,-0.1672533005476,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.111502200365067,0.0,55.0831069946289,0.0714285746216774,0.666666686534882,0.0,0.0,52.2674255371094,0.0,0.0,0.0,29.0,53.1347694396973,0.00510204071179032,0.333333343267441,22.0,28.408899307251,1.33333337306976,2.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,137.953765869141,0.937443673610687,2.0,1.06903564929962,0.200000002980232,0.232675105333328,0.0,3.30192732810974,0.0,0.208409935235977,77.0,0.0,9.0,5.65685415267944,0.169471442699432,0.0,217.020004272461,0.0277777779847383,1.0,0.0237628296017647,29.4599990844727,5.16486310958862,10.5489377975464,2.65734648704529,9.99627590179443,0.0,1.69802534580231,12.3283681869507,0.0,,,1.0724231004715,6.69023466110229,10.3283681869507,0.58222097158432,4.3256983757019,0.0,4.66418409347534,4.0,0.205934926867485,0.347453951835632,3.53414583206177,0.0833333358168602,0.0,0.0,,7.11111116409302,-0.100861392915249,0.117238402366638,2.7127788066864,0.0,0.142258897423744,1.15470051765442,0.333333343267441,3.23966932296753,0.0023791769053787,0.0226804614067078,1.73736357688904,6.0,0.63245552778244,0.0,0.0,1.37377345561981,2.0,-0.00613918621093035,,366.640869140625,0.142576977610588,0.492799282073975,,0.686886727809906,391.148651123047,-0.0500536113977432,,0.117851130664349,90.0,466.898284912109,0.0,0.0,40.0,352.550903320312,0.901047587394714,0.0
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,1635.98510742188,5.29395484924316,2.0,8.15641498565674,0.0,1.9916273355484,0.0,3.96540641784668,0.0,2.9832911491394,183.0,0.0279508493840694,24.0,6.87156677246094,3.666170835495,0.0,201.070007324219,0.117107070982456,0.0,0.171335071325302,62.6800003051758,10.6995363235474,47.1749382019043,6.04374742507935,27.6350154876709,2.0,7.10094261169434,75.3890151977539,0.0,2.0,0.0,3.29388976097107,11.9222850799561,42.1041107177734,2.54415130615234,7.39966535568237,0.0641500279307365,39.1493873596191,4.0,0.436678647994995,1.84061539173126,7.7590389251709,0.347716152667999,0.0,0.0,1.0,12.4567470550537,-0.261816471815109,0.98825889825821,5.42431783676147,0.0,0.615596115589142,0.0,4.24264049530029,4.34911251068115,0.110318750143051,0.641666293144226,4.68657207489014,4.0,0.0,0.0,0.0,3.92355966567993,2.48828125,0.0260087978094816,3.0,1365.7646484375,3.46349477767944,2.35380864143372,0.0,2.06961703300476,1611.15539550781,-0.228164657950401,0.0,1.42892241477966,405.0,2272.47412109375,0.103087343275547,0.36982524394989,86.0,1974.83276367188,3.06982517242432,2.0
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%2C1H3,3077.3896484375,9.12922191619873,0.0,10.1778497695923,1.90000247955322,2.33882617950439,0.0,6.79064464569092,6.0,3.05313563346863,396.0,0.127240225672722,46.0,17.0301761627197,3.0152735710144,1.0,1900.06994628906,0.225366085767746,1.0,0.301487296819687,96.3000030517578,14.2337827682495,30.0068016052246,8.3823356628418,30.1552925109863,3.0,6.64001226425171,45.8666915893555,5.0,2.0,2.0,5.20849990844727,18.1898708343506,55.0207138061523,3.59655332565308,11.9012327194214,0.19245009124279,53.9104270935059,0.0,0.852550268173218,2.1889111995697,10.8681240081787,0.383276641368866,0.0,0.200000002980232,1.0,19.7530860900879,-0.433201193809509,1.39405238628387,10.0932712554932,0.0,0.594116032123566,3.2093026638031,7.17539262771606,7.93499994277954,-0.023308115079999,0.880340337753296,7.70803689956665,2.0,3.49456715583801,0.63245552778244,4.0,5.21671295166016,3.70408153533936,0.0416607372462749,0.0,1778.20104980469,1.03051054477692,2.11449432373047,2.0,3.9629693031311,2116.36743164062,0.0394603759050369,0.0,2.98981118202209,1297.0,3054.9130859375,0.255121737718582,0.97556185722351,134.0,3172.7265625,6.14030265808105,5.0
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,37.2463722229004,0.288675129413605,0.0,0.0,0.5,0.0322748608887196,0.0,0.0,1.0,0.0322748608887196,31.0,0.0,3.0,0.5,0.0,0.0,114.029998779297,0.0,1.0,0.0,53.310001373291,3.56256866455078,7.90892601013184,1.67351281642914,6.16246128082275,0.0,0.738165259361267,7.21349287033081,2.0,0.0,1.0,0.281056076288223,4.99156379699707,3.49827718734741,0.136718511581421,2.77005553245544,0.0,2.49827718734741,0.0,0.251423269510269,0.0,2.18252205848694,0.0,0.0,0.0,0.0,6.0,-0.215733915567398,0.0,0.866025388240814,0.0,0.0,1.0,0.0,3.20000004768372,0.121631443500519,0.0,0.577350258827209,0.0,0.333333343267441,0.0,0.0,0.0,5.33333349227905,-0.0234279092401266,0.0,139.028106689453,0.0456435456871986,0.40824830532074,1.0,0.0,124.140464782715,-0.00818125810474157,0.0,0.0,32.0,112.48445892334,0.0,0.0,20.0,67.5381774902344,0.288675129413605,1.0
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,24.0100002288818,0.0,0.0,0.0,23.7900009155273,2.23167061805725,4.35998821258545,0.920530200004578,3.16618514060974,1.0,0.333223581314087,2.16618514060974,0.0,0.0,0.0,0.0912870913743973,3.41421365737915,1.16618525981903,0.0,1.91421353816986,0.0,0.0,0.0,0.097551591694355,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.0246754568070173,0.0,0.5,0.0,0.0,1.41421353816986,0.0,3.0,-0.0208298843353987,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.00327045749872923,0.0,80.1797943115234,0.0,0.0,0.0,0.0,62.993824005127,0.0,0.0,0.0,10.0,38.3469696044922,0.0,0.0,10.0,15.285120010376,0.0,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,0.0,0.0,1.94381725788116,0.0,0.0,0.0,0.0,24.0,0.0,4.0,0.0,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.0,5.69027423858643,36.8510131835938,2.95194792747498,12.8069496154785,0.0,2.99647283554077,29.2324562072754,2.0,0.0,0.0,1.71428573131561,5.154700756073,34.8510131835938,0.0,2.64273452758789,0.0,0.0,0.0,0.20918470621109,0.0,2.48803377151489,0.0,0.0,0.0,0.0,6.0,-0.0697282329201698,0.0,1.33333337306976,0.0,0.0,0.0,1.0,2.22222232818604,-0.104592353105545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0697282329201698,4.0,362.415679931641,0.857142865657806,0.666666686534882,0.0,0.0,350.808044433594,0.0,0.0,0.0,29.0,342.378082275391,0.551020383834839,0.333333343267441,22.0,172.777877807617,1.33333337306976,0.0
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,109.019996643066,0.0,2.0,0.0,24.0599994659424,3.0,4.71997594833374,1.25,3.69235849380493,0.0,0.5,2.33237051963806,0.0,0.0,0.0,0.25,3.41421365737915,1.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0673389583826065,0.0,1.0,0.0,0.0,0.333333343267441,0.0,4.0,-0.0168347395956516,0.0,0.5,0.0,0.0,0.0,0.0,3.0,-0.0336694791913033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0168347395956516,0.0,96.5375137329102,0.0,0.0,0.0,0.0,75.2305450439453,0.0,2.0,0.0,10.0,47.8227005004883,0.0,0.0,10.0,20.8609142303467,0.0,0.0
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,3387.58374023438,8.4784049987793,6.0,13.1987810134888,0.721124768257141,1.69828367233276,0.0,17.0366878509521,0.0,2.65164566040039,394.0,0.0255155190825462,44.0,25.5196952819824,3.36120462417603,1.0,1129.0400390625,0.148728296160698,0.0,0.193665519356728,66.7600021362305,12.6391267776489,27.0978755950928,7.52967071533203,28.6604595184326,1.0,5.71003770828247,43.763298034668,0.0,1.0,2.0,4.31972551345825,16.7338409423828,48.317195892334,3.20492029190063,11.6090278625488,0.0680413842201233,47.9851036071777,12.0,0.378451496362686,2.32557106018066,10.7621765136719,0.492833852767944,0.0,0.0,0.0,17.4156379699707,-0.21822714805603,1.33225119113922,9.4680528640747,0.0,0.861536383628845,0.0,6.37087631225586,6.95749998092651,0.0759906694293022,0.825172066688538,8.2356071472168,14.0,0.0,0.0,0.0,7.29465103149414,3.02140307426453,-0.0209609065204859,0.0,1788.55285644531,0.717335224151611,1.80543994903564,1.0,5.15149354934692,2205.14819335938,0.00423676846548915,0.0,3.75248956680298,1164.0,3354.70263671875,0.190074488520622,0.611773610115051,134.0,3632.486328125,4.69902896881104,1.0
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,271.269897460938,1.33925569057465,1.0,1.37377345561981,0.0,0.257363170385361,0.0,6.08364343643188,0.0,0.257582873106003,90.0,0.0,11.0,4.74510288238525,0.206043154001236,0.0,234.029998779297,0.0320750139653683,0.0,0.0160375069826841,58.6100006103516,5.35852861404419,11.4944448471069,2.86609601974487,10.8582649230957,1.0,1.81873166561127,13.2179288864136,0.0,0.0,1.0,1.15427267551422,7.39734125137329,12.7162055969238,0.661759674549103,4.8425350189209,0.0,8.32892513275146,5.0,0.099979281425476,0.377105087041855,3.78362226486206,0.102062076330185,0.0,0.0,0.0,8.10000038146973,-0.0604820139706135,0.106610611081123,3.09851837158203,0.0,0.0589255653321743,0.0,1.0,4.0,0.0150372451171279,0.0430331490933895,2.03653573989868,5.0,0.0,0.0,0.0,1.41711032390594,2.28571438789368,-0.00462723290547729,0.0,460.383422851562,0.133333340287209,0.402368932962418,0.0,0.569035589694977,494.198852539062,7.84504300099798e-05,0.0,0.319035589694977,121.0,588.390625,0.0166666675359011,0.117851130664349,44.0,489.249664306641,1.08925569057465,1.0
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%2C1H3,1520.55810546875,5.02519607543945,5.0,6.83550786972046,0.0,1.22168064117432,0.0,9.72837352752686,1.0,1.7175041437149,276.0,0.0441941730678082,29.0,17.9952964782715,1.9637246131897,0.0,783.030029296875,0.153896108269691,1.0,0.218667790293694,40.5400009155273,10.0512342453003,19.9089260101318,5.87382888793945,21.2179279327393,1.0,4.50619506835938,31.0482978820801,1.0,1.0,1.0,3.32010507583618,12.6983060836792,31.4352073669434,2.44508051872253,8.66470336914062,0.078567422926426,24.660737991333,7.0,0.167921483516693,1.68647444248199,8.04429340362549,0.37359693646431,0.0,0.0,1.0,13.0050001144409,-0.0559106990695,1.01064896583557,7.00023889541626,0.0,0.619346439838409,1.26940941810608,5.9316611289978,5.17479181289673,-0.0341699831187725,0.663553297519684,5.66181039810181,8.0,1.4816472530365,0.0,1.0,4.6181435585022,2.40000009536743,0.0136532988399267,0.0,1214.70654296875,0.564284384250641,1.29794895648956,0.0,3.27479839324951,1457.87768554688,-0.0104576088488102,0.0,2.62443423271179,590.0,2120.61108398438,0.116837978363037,0.480313450098038,98.0,1998.58044433594,3.42143082618713,1.0
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,367.911956787109,2.69851565361023,4.0,3.27736973762512,0.0,0.952288031578064,0.0,0.5,0.0,1.34548366069794,76.0,0.0,13.0,5.11154460906982,1.3047057390213,0.0,106.040000915527,0.020833333954215,0.0,0.0828964710235596,26.0200004577637,7.1337308883667,33.4982490539551,3.64421582221985,16.0213966369629,0.0,3.03394603729248,26.0427951812744,0.0,0.0,0.0,1.88746237754822,7.72361469268799,29.927339553833,1.37034583091736,4.60906076431274,0.0,36.1596565246582,2.0,0.103236570954323,0.525758147239685,4.39026069641113,0.0555555559694767,0.0,0.0,0.0,8.10000038146973,-0.012208541855216,0.312152802944183,3.34344482421875,0.0,0.222222223877907,0.0,3.53277564048767,2.93877553939819,-0.0266903396695852,0.0272772368043661,2.35571956634521,6.0,0.0,0.0,0.0,1.30466866493225,1.75,-0.0425612591207027,3.0,691.164611816406,0.588477849960327,0.952529728412628,0.0,0.69780433177948,768.861328125,0.0172219071537256,0.0,0.111111111938953,110.0,999.722778320312,0.0944911167025566,0.272165536880493,48.0,836.970642089844,2.00613451004028,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,288.913543701172,2.17273211479187,4.0,3.37359476089478,0.0,1.01162731647491,0.0,0.333333343267441,0.0,0.882540822029114,80.0,0.0,13.0,5.65685415267944,1.17420744895935,0.0,439.010009765625,0.020833333954215,3.0,0.0745281279087067,26.0200004577637,6.73205089569092,10.3599882125854,3.44337558746338,10.1661853790283,0.0,2.79305505752563,14.3323707580566,3.0,0.0,0.0,1.88237142562866,7.72361469268799,13.498556137085,0.982852399349213,4.60906076431274,0.0,6.33237028121948,2.0,0.0189050417393446,0.630813658237457,4.380539894104,0.0555555559694767,0.0,0.766309440135956,0.0,8.10000038146973,-0.00777870789170265,0.205973982810974,3.42994904518127,0.0,0.222222223877907,2.44948983192444,3.30192732810974,2.93877553939819,-0.00169519090559334,0.0328614637255669,2.10210156440735,3.0,5.42161178588867,0.0,0.0,1.57683420181274,1.75,0.000671955232974142,0.0,575.280090332031,0.516346037387848,0.942809045314789,0.0,0.601579308509827,632.276123046875,0.0014538960531354,0.0,0.111111111938953,111.0,832.702697753906,0.131445854902267,0.333333343267441,48.0,699.80517578125,2.15380668640137,0.0
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,1116.6455078125,6.0276346206665,6.0,8.44773578643799,0.0,2.38675689697266,0.0,0.0,0.0,3.18857359886169,128.0,0.0,25.0,0.0,4.06783056259155,0.0,14.0799999237061,0.015625,0.0,0.0955731347203255,34.1399993896484,9.93317699432373,54.4726943969727,4.92348861694336,25.0318050384521,0.0,4.0654501914978,42.2883987426758,0.0,2.0,0.0,3.62600493431091,11.0414514541626,81.9136734008789,2.02002215385437,6.37478542327881,0.0,78.7167434692383,0.0,0.229722589254379,1.01001107692719,6.11695098876953,0.0370370373129845,0.0,0.0,0.0,12.0714282989502,0.0272514652460814,0.458130538463593,5.3014235496521,0.0,0.206568524241447,0.0,9.1254653930664,4.24489784240723,-0.0752719342708588,0.13349212706089,3.83057880401611,6.0,0.0,0.0,0.0,2.21158576011658,2.02040815353394,-0.122439339756966,5.0,1083.04675292969,0.801852881908417,1.4066948890686,0.0,1.1485595703125,1269.25231933594,-0.0322349928319454,0.0,0.42459636926651,268.0,1798.45141601562,0.394132077693939,0.683855593204498,70.0,1833.33618164062,3.83057880401611,0.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2642.88720703125,7.04836750030518,5.0,8.68505859375,1.73205077648163,1.22102105617523,0.0,4.39190816879272,1.0,1.68742859363556,633.0,0.0,41.0,9.80857467651367,1.77934956550598,0.0,1453.11999511719,0.0422115363180637,3.0,0.0517708286643028,0.0,15.699312210083,40.9889869689941,8.61942958831787,41.7160797119141,3.0,6.16586446762085,52.1403656005859,1.0,3.0,1.0,3.97224426269531,20.7338409423828,55.3205757141113,2.69823408126831,13.2735185623169,0.0,61.4680061340332,5.0,1.06620156764984,1.69896376132965,12.1289386749268,0.151374712586403,0.0,0.284218370914459,0.0,24.2711067199707,-0.779549896717072,0.9185471534729,8.94894886016846,0.0,0.251375645399094,2.30076956748962,5.03232908248901,11.4075002670288,0.59689736366272,0.492772251367569,7.49246788024902,5.0,3.53539276123047,0.0,0.0,5.39859533309937,7.65052080154419,-0.703916966915131,0.0,1740.57543945312,0.840790271759033,2.64660596847534,3.0,3.64358472824097,1979.82788085938,0.746209442615509,1.0,2.25767683982849,2240.0,2709.419921875,0.041490912437439,0.164266422390938,138.0,2685.04223632812,4.00450420379639,2.0
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,606.471252441406,2.86081576347351,0.0,3.16954231262207,0.0,1.00509333610535,0.0,0.200000002980232,2.0,1.10625565052032,114.0,0.0,16.0,3.61440801620483,1.08679091930389,0.0,397.059997558594,0.0,0.0,0.0,80.9199981689453,9.44039058685303,101.614059448242,5.6267523765564,23.6337184906006,0.0,3.71944761276245,27.9620876312256,2.0,0.0,4.0,2.78131771087646,9.723614692688,47.3452606201172,1.40377366542816,5.54011106491089,0.0,41.906608581543,0.0,0.443036794662476,0.695703029632568,4.48929786682129,0.0,0.0,0.0,0.0,12.0,-0.026647724211216,0.35623100399971,3.91238260269165,0.0,0.0,0.0,3.96540641784668,5.61224508285522,-0.243061184883118,0.214285716414452,1.7799928188324,0.0,0.0,0.0,4.0,0.753101885318756,3.515625,0.00106764759402722,0.0,681.130615234375,0.382951110601425,0.856304705142975,0.0,0.268245965242386,706.594787597656,0.00247908150777221,0.0,0.0555555559694767,206.0,827.613708496094,0.0766553282737732,0.383276641368866,50.0,817.472778320312,2.47916269302368,0.0
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%29,1383.19506835938,4.29504156112671,5.0,5.76007175445557,0.0,1.02373147010803,0.0,9.72837352752686,1.0,1.57566940784454,261.0,0.0441941730678082,25.0,17.9952964782715,1.79495334625244,0.0,752.02001953125,0.153896108269691,1.0,0.218667790293694,32.5900001525879,9.64298629760742,18.1344566345215,5.69331121444702,19.6644630432129,1.0,4.33439064025879,28.3841133117676,1.0,0.0,1.0,3.06816649436951,11.8280630111694,25.6644630432129,2.38791012763977,8.23718357086182,0.078567422926426,21.9965553283691,7.0,0.134301453828812,1.6376713514328,7.67665481567383,0.37359693646431,0.0,0.0,0.0,12.055401802063,-0.0770390778779984,0.970469951629639,6.07788133621216,0.0,0.628175258636475,1.26940941810608,5.9316611289978,4.93827152252197,0.0131463687866926,0.622137665748596,5.5815896987915,8.0,1.4816472530365,0.0,1.0,4.52099752426147,2.419753074646,0.00584734976291656,0.0,1155.05725097656,0.522997319698334,1.21787130832672,0.0,3.18392443656921,1376.18273925781,-0.018114160746336,0.0,2.46687150001526,513.0,1981.28759765625,0.0797588974237442,0.191638320684433,92.0,1804.4970703125,2.3773558139801,1.0
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,267.556091308594,0.902368903160095,0.0,0.922589004039764,0.0,0.570414543151855,0.0,0.25,2.0,0.546750724315643,72.0,0.0,8.0,2.30940103530884,0.59486597776413,0.0,328.029998779297,0.0,2.0,0.0,9.22999954223633,7.24494934082031,25.1999759674072,4.04616928100586,12.5676584243774,0.0,2.6831374168396,14.2318429946899,4.0,0.0,0.0,1.76840019226074,7.27602100372314,17.7674465179443,0.614792108535767,4.20190715789795,0.0,9.90347480773926,0.0,0.268622517585754,0.372521251440048,3.26254224777222,0.0,0.0,0.25,0.0,9.0,-0.0949278473854065,0.0874817743897438,2.19858479499817,0.0,0.0,1.41421353816986,0.5,4.83950614929199,-0.152585357427597,0.0,1.02022004127502,0.0,2.30940103530884,0.0,2.0,0.569035589694977,4.5,0.155173391103745,2.0,426.856536865234,0.333333343267441,0.577350258827209,1.0,0.117851130664349,417.704132080078,-0.00501362141221762,0.0,0.0,100.0,441.519622802734,0.0,0.0,34.0,362.271209716797,0.910683631896973,0.0
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%29,1107.89123535156,5.33153676986694,0.0,7.08817863464355,1.24080646038055,1.15856325626373,1.0,0.200000002980232,2.0,1.46273601055145,240.0,0.0453609228134155,27.0,4.27112150192261,1.59013366699219,0.0,884.090026855469,0.115754850208759,0.0,0.145443856716156,141.300003051758,8.94528102874756,22.3122978210449,5.19533109664917,21.3220348358154,0.0,3.9709734916687,32.283260345459,2.0,0.0,4.0,2.87000226974487,12.5769853591919,35.1358375549316,1.90305685997009,8.04091262817383,0.078567422926426,29.1673641204834,0.0,0.764472544193268,1.16443407535553,7.34548091888428,0.326092690229416,0.0,0.0,1.0,13.4320983886719,-0.429035246372223,0.610032260417938,6.39535140991211,0.25,0.601661562919617,0.0,5.9316611289978,5.32544374465942,0.161953657865524,0.29176852107048,5.02612113952637,0.0,0.0,0.0,3.0,3.58379697799683,2.55999994277954,-0.234380409121513,0.0,907.697875976562,0.55485999584198,1.34810972213745,1.0,2.41229176521301,1070.31323242188,0.157591789960861,2.0,1.35123538970947,496.0,1516.79711914062,0.111196331679821,0.437684178352356,88.0,1430.97229003906,3.43322372436523,1.0
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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%29,787.4296875,2.32139992713928,2.0,2.29936194419861,0.251976311206818,0.433609813451767,0.0,4.95188188552856,2.0,0.541820108890533,260.0,0.0,18.0,8.87303447723389,0.450009286403656,0.0,849.039978027344,0.0277777779847383,2.0,0.0252291187644005,58.560001373291,9.56467533111572,18.6833953857422,5.3227481842041,17.660737991333,1.0,3.55871200561523,23.0445728302002,3.0,1.0,1.0,1.92988407611847,11.9662551879883,20.1590156555176,1.28148639202118,7.61339235305786,0.0,19.9886741638184,4.0,0.387063324451447,0.699812471866608,6.64584970474243,0.0833333358168602,0.0,0.090909093618393,0.0,14.0625,-0.155296474695206,0.357243090867996,4.2727255821228,0.0,0.117851130664349,2.53432321548462,1.74020218849182,7.34999990463257,-0.00184348598122597,0.205837965011597,3.63410830497742,6.0,1.77172791957855,0.0,2.0,2.32232642173767,5.77777767181396,-0.111889742314816,0.0,782.694763183594,0.406117677688599,1.10517168045044,1.0,1.4312196969986,846.2294921875,0.0677135810256004,1.0,1.03165686130524,517.0,1036.89685058594,0.0,0.0,72.0,936.106262207031,1.40857458114624,1.0
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InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,321.656311035156,4.97606754302979,6.0,7.01965713500977,0.0,0.622966289520264,0.0,0.0,0.0,0.608342826366425,102.0,0.0,21.0,0.0,0.623713552951813,0.0,124.059997558594,0.015625,0.0,0.0416649766266346,52.0400009155273,5.66655826568604,18.7281532287598,2.83327913284302,14.6595106124878,0.0,2.08327913284302,23.3190212249756,0.0,0.0,0.0,1.33128607273102,9.46410179138184,32.7017288208008,0.670612394809723,5.46410179138184,0.0,21.2149410247803,0.0,0.349991887807846,0.332821518182755,5.154700756073,0.0370370373129845,0.0,0.0,0.0,10.0833330154419,-0.00840282440185547,0.12077809125185,4.97606754302979,0.0,0.222222223877907,0.0,9.1254653930664,3.3950617313385,-0.160521671175957,0.0181029047816992,2.87293410301208,6.0,0.0,0.0,0.0,1.65868926048279,1.5625,-0.0930194854736328,0.0,428.145843505859,0.333319813013077,1.15470051765442,0.0,0.829344630241394,493.655242919922,0.00797213707119226,0.0,0.222222223877907,174.0,686.674499511719,0.0724116191267967,0.666666686534882,60.0,664.532165527344,3.64273452758789,0.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,253.846069335938,0.0,3.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,123.0,0.0,18.0,5.85380077362061,0.0,0.0,205.059997558594,0.0,1.0,0.0,68.2799987792969,7.24264049530029,16.8178520202637,4.37132024765015,15.5462341308594,0.0,2.56066012382507,21.5420475006104,1.0,,,1.43566012382507,7.65685415267944,21.4876613616943,0.70710676908493,4.91421365737915,0.0,18.0132789611816,3.0,0.115718580782413,0.364276707172394,3.12132024765015,0.0,0.25,0.0,,11.0769233703613,0.00488941185176373,0.213388353586197,1.95710682868958,0.0,0.0,1.14471423625946,1.65096366405487,4.48148155212402,-0.00726375402882695,0.119638346135616,1.20710682868958,5.0,1.5,0.0,0.0,0.728553414344788,2.72108840942383,-0.00685753207653761,,420.019256591797,0.0,0.0,,0.426776707172394,392.238128662109,-0.0708917006850243,,0.239276692271233,240.0,350.513763427734,0.0,0.0,62.0,302.890960693359,0.0,0.0
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,19.0,0.0,2.0,1.0,0.0,0.0,124.0,0.0,1.0,0.0,0.0,3.49156379699707,5.0,1.55047678947449,4.0,2.0,1.05047678947449,4.0,1.0,0.0,0.0,0.348461717367172,4.28445720672607,2.0,0.0,2.27005553245544,0.0,0.0,0.0,0.00146101729478687,0.0,1.80209517478943,0.0,0.0,1.14471423625946,0.0,5.0,-0.000482969044242054,0.0,0.81649661064148,0.0,0.0,1.88988161087036,0.0,2.25,-0.000239547895034775,0.0,0.0,1.0,2.38110160827637,0.0,0.0,0.0,4.0,-7.99172357801581e-06,0.0,186.856338500977,0.20412415266037,0.40824830532074,0.0,0.0,163.763259887695,0.0,0.0,0.0,18.0,144.089981079102,0.0,0.0,16.0,59.185001373291,0.40824830532074,1.0
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%29,2281.57885742188,4.68551349639893,4.0,7.57643508911133,0.0,1.01429498195648,0.0,8.66304111480713,0.0,1.33400309085846,277.0,0.0,35.0,17.0809097290039,1.73180627822876,0.0,709.049987792969,0.0561312772333622,0.0,0.0661011636257172,65.1800003051758,11.1189002990723,29.98166847229,6.41516447067261,25.2806625366211,1.0,4.78530979156494,37.671703338623,1.0,0.0,2.0,3.21336913108826,14.1125192642212,42.9723434448242,2.22429800033569,9.6478672027588,0.0,37.893138885498,8.0,0.37039378285408,1.63042032718658,8.83007526397705,0.170103460550308,0.0,0.0,0.0,14.9173555374146,-0.186526447534561,0.91250216960907,7.40545177459717,0.0,0.214363172650337,0.0,8.80800151824951,6.40582704544067,-0.111451342701912,0.525207579135895,5.95521259307861,11.0,0.0,0.0,0.0,5.36437368392944,3.27662110328674,0.172561839222908,1.0,1448.38061523438,0.580405831336975,1.36557853221893,0.0,3.69098973274231,1713.59143066406,-0.0873673632740974,0.0,2.66987681388855,727.0,2407.62182617188,0.0649522319436073,0.358304977416992,106.0,2721.72509765625,3.21724486351013,2.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.433012694120407,0.0,0.0,0.0,0.20412415266037,0.0,1.0,2.0,0.216506347060204,29.0,0.0721687823534012,2.0,1.0,0.0,0.0,226.020004272461,0.0721687823534012,1.0,0.0,25.7800006866455,3.99156379699707,6.71997594833374,2.36180734634399,6.66474103927612,0.0,1.62993609905243,8.02472877502441,4.0,0.0,0.0,1.02604758739471,4.40577745437622,2.0,0.649519026279449,2.8938467502594,0.144337564706802,0.0,0.0,0.126900359988213,0.144337564706802,2.38962864875793,0.144337564706802,0.0,0.0,0.0,4.16666650772095,-0.0846203714609146,0.0,1.64384686946869,0.0,0.0,0.666666686534882,0.0,1.63265311717987,0.0128357857465744,0.0,1.12993609905243,0.0,1.0,0.0,0.0,0.288675129413605,0.979591846466064,0.00833440199494362,0.0,240.728927612305,0.144337564706802,0.288675129413605,0.0,0.0,249.101669311523,0.0,2.0,0.0,26.0,279.905395507812,0.0,0.0,26.0,68.8050308227539,0.40824830532074,0.0
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%2C1H3,1420.56274414062,3.36159896850586,1.0,4.75333595275879,0.5,0.864102184772491,0.0,11.120777130127,4.0,1.33257591724396,218.0,0.0,24.0,12.4115562438965,1.63378167152405,1.0,1097.03002929688,0.10424380004406,1.0,0.0601851865649223,,10.186375617981,18.9089260101318,6.18834066390991,19.3286457061768,1.0,4.46791315078735,24.9372081756592,1.0,1.0,0.0,3.36460781097412,12.0875759124756,26.1590156555176,2.48328709602356,8.32569885253906,0.0,27.4318542480469,5.0,0.349337607622147,1.79604709148407,6.75906276702881,0.20412415266037,0.0,0.0,0.0,13.4320983886719,-0.201580375432968,0.84502524137497,5.68933820724487,0.0,0.117851130664349,1.54030930995941,4.24264049530029,6.80529308319092,0.0535271354019642,0.519906163215637,4.62443065643311,5.0,1.27788615226746,0.0,4.0,3.68870615959167,3.48444437980652,-0.10970252007246,0.0,1054.17102050781,0.34552201628685,0.68014669418335,1.0,1.93473386764526,1203.17687988281,0.15883906185627,1.0,1.33747947216034,498.0,1579.63537597656,0.0711294487118721,0.189678534865379,82.0,1601.21801757812,1.8681206703186,1.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,243.106704711914,1.92951393127441,0.0,1.3216780424118,1.5,0.504617691040039,0.0,0.0,0.0,0.386088639497757,94.0,0.0,12.0,1.0,0.272350877523422,0.0,179.070007324219,0.0,2.0,0.0,54.5699996948242,7.6492862701416,35.1737976074219,3.57076072692871,24.6407566070557,2.0,2.79270768165588,34.3316535949707,0.0,1.0,0.0,1.21125984191895,8.90577697753906,22.4316387176514,0.517270445823669,5.03782272338867,0.0,22.2203903198242,0.0,0.62253075838089,0.284269422292709,4.45028877258301,0.0,0.0,0.25,0.0,11.0,-0.606948912143707,0.146458253264427,3.03234791755676,0.0,0.0,0.5,0.0,4.79289960861206,0.545852959156036,0.0,1.24069023132324,0.0,0.400000005960464,0.0,0.0,0.901047587394714,4.44444465637207,-0.253500878810883,2.0,341.682891845703,0.553819298744202,1.33502495288849,3.0,0.40824830532074,340.519897460938,-0.153742998838425,0.0,0.0,168.0,375.244720458984,0.0,0.0,46.0,310.168304443359,2.12078189849854,1.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,391.256774902344,1.58329737186432,0.0,1.59039437770844,0.577350258827209,1.12669742107391,0.0,0.5,2.0,0.96075040102005,89.0,0.039283711463213,10.0,2.94168281555176,1.11569237709045,0.0,351.040008544922,0.050458237528801,1.0,0.108646027743816,38.689998626709,7.94543743133545,122.962066650391,4.50303983688354,21.2263793945312,0.0,4.28472709655762,34.8988609313965,4.0,0.0,1.0,1.93882322311401,7.56047773361206,38.2523918151855,1.18412029743195,4.73638200759888,0.117851130664349,27.2384014129639,0.0,0.448450475931168,0.802286446094513,4.09142303466797,0.151374712586403,0.0,0.0,0.0,8.10000038146973,-0.232230767607689,0.429510623216629,3.10194778442383,0.0,0.267528623342514,0.447213590145111,1.65096366405487,3.40828394889832,-0.0793997123837471,0.0621117502450943,2.08992266654968,0.0,1.5,0.0,2.0,1.28006839752197,1.99111115932465,0.088327907025814,0.0,649.232971191406,1.01856088638306,0.70412415266037,2.0,0.835406422615051,689.927185058594,0.0226432234048843,0.0,0.136082768440247,121.0,836.4453125,0.140859037637711,0.16666667163372,46.0,590.442687988281,1.4851268529892,0.0
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InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,1441.53625488281,6.60510015487671,1.0,7.6841197013855,0.0,1.4493944644928,0.0,7.47801208496094,2.0,2.14442944526672,182.0,0.0,29.0,7.9133334159851,1.9278998374939,0.0,721.039978027344,0.0497526861727238,1.0,0.0531877316534519,65.1800003051758,9.08981895446777,18.268913269043,5.24822664260864,18.3289241790771,2.0,3.72977161407471,26.4634742736816,1.0,0.0,2.0,3.00131630897522,11.5960121154785,32.6538467407227,2.04045033454895,7.71437931060791,0.0,30.8710651397705,5.0,0.32059434056282,1.1406843662262,6.53385829925537,0.160987630486488,0.0,0.0,0.0,12.4567470550537,-0.212544590234756,0.505922913551331,6.08689212799072,0.0,0.244569525122643,1.82960724830627,1.5,5.10416650772095,0.159972921013832,0.262227296829224,5.18376588821411,5.0,1.0,0.5,1.0,3.36784696578979,2.07999992370605,-0.221301794052124,0.0,1051.5244140625,0.510998368263245,1.00236427783966,0.0,1.9000962972641,1240.61218261719,0.114645019173622,0.0,1.14323508739471,385.0,1771.33215332031,0.175469577312469,0.635379731655121,82.0,1914.24694824219,3.47784781455994,2.0
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,407.796630859375,2.10315251350403,1.0,2.15055680274963,0.0,1.49315965175629,0.0,6.08364343643188,0.0,1.47436606884003,78.0,0.0,11.0,3.04182171821594,1.23841691017151,0.0,135.029998779297,0.0320750139653683,0.0,0.0160375069826841,0.0,7.2884316444397,33.1382598876953,3.86152362823486,15.8552122116089,0.0,4.14501667022705,42.9934730529785,1.0,0.0,0.0,1.75576961040497,7.61288404464722,22.7104244232178,1.0050995349884,4.60517168045044,0.0,18.7104244232178,5.0,0.125463396310806,0.575332462787628,4.70095920562744,0.102062076330185,0.0,0.0,0.0,8.10000038146973,-0.0871755108237267,0.221057251095772,2.82991647720337,0.0,0.0510310381650925,0.0,0.0,2.93877553939819,0.0249969717115164,0.109108947217464,1.96861410140991,5.0,0.0,0.0,0.0,1.3690824508667,2.28571438789368,-0.0006580536137335,3.0,705.213806152344,1.77655053138733,1.51036298274994,0.0,0.535074770450592,778.315246582031,9.9607728770934e-05,0.0,0.306186228990555,114.0,986.991882324219,0.321428567171097,0.433012694120407,48.0,738.247131347656,1.86188173294067,0.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,52.0200004577637,0.0,1.0,0.0,44.0800018310547,2.44721364974976,5.13445711135864,0.973606824874878,3.49827718734741,1.0,0.585410177707672,4.0517430305481,1.0,0.0,1.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0965122357010841,0.0,1.73205077648163,0.0,0.0,0.0,0.0,4.0,-0.0441818237304688,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,-0.00407429318875074,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,79.0419998168945,0.111803397536278,0.577350258827209,0.0,0.0,64.1731872558594,0.0,0.0,0.0,9.0,52.4556083679199,0.0,0.0,12.0,0.0,0.0,1.0
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,16.2485752105713,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,24.0,0.0,2.0,0.0,0.0,0.0,124.029998779297,0.0,0.0,0.0,58.2799987792969,2.93877744674683,6.49444532394409,1.45845627784729,4.85826539993286,0.0,0.677730917930603,3.66446256637573,2.0,0.0,1.0,0.256140977144241,4.12132024765015,2.719651222229,0.0645497217774391,2.41421365737915,0.0,1.55346596240997,0.0,0.123426102101803,0.0,1.35355341434479,0.0,0.0,0.0,0.0,5.0,-0.0285770501941442,0.0,0.70710676908493,0.0,0.0,0.0,0.0,4.0,-0.0575871057808399,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,4.0,0.0199202615767717,0.0,121.174819946289,0.0,0.0,0.0,0.0,102.969139099121,0.00453084148466587,1.0,0.0,20.0,74.0804138183594,0.0,0.0,14.0,42.4433250427246,0.0,0.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,92.1725997924805,0.0,0.0,0.0,0.0,0.0,0.0,5.67623996734619,0.0,0.0,54.0,0.0,4.0,0.0,0.0,0.0,154.009994506836,0.0,1.0,0.0,17.0699996948242,4.29499959945679,7.77446889877319,2.14638590812683,6.33209180831909,1.0,1.04676640033722,5.33209180831909,1.0,1.0,0.0,0.493239730596542,5.5355339050293,4.33209180831909,0.220622062683105,3.41421365737915,0.0,3.33209204673767,0.0,0.139346495270729,0.0903391689062119,2.06066012382507,0.0,0.0,0.0,0.0,7.0,-0.0563381053507328,0.0261891391128302,1.20710682868958,0.0,0.0,1.91925978660583,0.0,6.0,-0.012733674608171,0.0,0.676776707172394,4.0,0.0,0.0,0.0,0.353553384542465,6.0,-0.0030517578125,0.0,247.237609863281,0.0,0.0,0.0,0.176776692271233,223.977874755859,-0.00335530028678477,0.0,0.0,56.0,185.55012512207,0.0,0.0,22.0,139.16032409668,0.0,0.0
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%2C1H2,3583.46484375,17.3216762542725,0.0,29.225736618042,0.0,9.88798713684082,0.0,0.0,1.0,17.6573753356934,228.0,0.275412440299988,46.0,4.0,29.6060199737549,6.0,619.070007324219,1.21997487545013,0.0,3.18710446357727,12.5299997329712,13.8828172683716,66.0509872436523,8.51693153381348,35.3746070861816,0.0,9.5818338394165,76.7012634277344,0.0,0.0,0.0,10.0797109603882,13.5330152511597,143.923767089844,8.34370040893555,8.77572727203369,0.319035589694977,115.977783203125,0.0,0.419459044933319,6.72481441497803,9.94612407684326,1.53473019599915,0.0,0.0,0.0,11.6370506286621,-0.074646882712841,5.05574607849121,10.3291788101196,0.0,3.69101715087891,0.0,12.9486093521118,2.68698358535767,-0.100369319319725,3.38407611846924,8.91876316070557,2.0,0.0,0.0,4.0,7.42002296447754,0.79778391122818,-0.0783612951636314,6.0,2440.63012695312,2.91401886940002,2.89746475219727,1.0,5.76198387145996,3334.74438476562,0.0778457894921303,0.0,4.07086277008057,520.0,5913.23291015625,2.77244281768799,2.50705695152283,134.0,5680.6748046875,9.5228672027588,2.0
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,1973.67541503906,4.01762342453003,4.0,5.39508724212646,0.0,1.40305531024933,0.0,8.69190216064453,0.0,1.83879125118256,277.0,0.0,26.0,17.8274536132812,2.10089945793152,0.0,423.040008544922,0.0555555559694767,0.0,0.0907718539237976,0.0,12.1543760299683,48.8510131835938,6.66052103042603,26.8069496154785,1.0,5.47146129608154,45.4231796264648,0.0,0.0,0.0,3.33669304847717,13.1209554672241,41.613899230957,2.30640721321106,8.5753870010376,0.0,43.5173721313477,8.0,0.107385769486427,1.57383978366852,7.86127090454102,0.16666667163372,0.0,0.0,0.0,14.4099721908569,-0.049003891646862,0.80751383304596,5.97948932647705,0.0,0.262891709804535,0.0,5.31369256973267,6.43787002563477,-0.00234345137141645,0.59917026758194,4.81508874893188,10.0,0.0,0.0,0.0,3.88704609870911,3.75,0.0022034936118871,4.0,1480.451171875,0.928559720516205,1.35512804985046,0.0,2.23566174507141,1695.49621582031,0.0172907132655382,0.0,1.73965048789978,603.0,2272.22216796875,0.122023805975914,0.222222223877907,90.0,2284.4306640625,2.59419345855713,2.0
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%29,1882.322265625,5.16045618057251,2.0,6.31968975067139,0.0,1.68071365356445,0.0,8.47937297821045,4.0,2.18480658531189,285.0,0.0,29.0,7.83986806869507,2.49317145347595,0.0,1102.06005859375,0.0277777779847383,2.0,0.0379752777516842,83.0599975585938,11.6241102218628,28.5856170654297,7.07509803771973,28.8926029205322,1.0,5.32271289825439,37.1619338989258,4.0,3.0,1.0,3.76006984710693,14.4662551879883,40.328987121582,2.68220210075378,8.92908763885498,0.0,36.3268280029297,4.0,0.399450480937958,1.76520574092865,7.95136165618896,0.0833333358168602,0.0,0.16666667163372,1.0,17.0526313781738,-0.253402143716812,0.932032406330109,6.09331893920898,0.0,0.0897791907191277,3.96323800086975,1.31037068367004,7.69526624679565,0.126109391450882,0.455118477344513,4.44849109649658,5.0,0.843432664871216,0.0,2.0,3.16871404647827,4.5,-0.0455352440476418,0.0,1378.61010742188,0.762588500976562,1.69935870170593,0.0,1.87871253490448,1561.46447753906,0.0247864834964275,0.0,1.34092473983765,728.0,2126.85888671875,0.203542768955231,0.788675129413605,90.0,2227.73046875,3.95201086997986,1.0
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InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,366.12939453125,1.17459428310394,2.0,1.19574868679047,0.0,0.350732952356339,0.0,6.67872285842896,1.0,0.374536633491516,125.0,0.0,12.0,7.00378656387329,0.313606858253479,0.0,419.010009765625,0.0277777779847383,1.0,0.0309820845723152,9.22999954223633,6.70921325683594,11.7744693756104,3.60378956794739,11.6641836166382,1.0,2.3408739566803,13.6641836166382,0.0,0.0,0.0,1.53909397125244,8.10444831848145,12.6641836166382,0.928285896778107,5.36370325088501,0.0,8.33209228515625,4.0,0.153706252574921,0.554412066936493,4.08367490768433,0.0833333358168602,0.0,0.125,0.0,9.09090900421143,-0.0876566246151924,0.264534413814545,3.24060010910034,0.0,0.117851130664349,3.32753610610962,0.333333343267441,4.79289960861206,0.00070808210875839,0.120558328926563,2.33665585517883,6.0,1.09204828739166,0.0,1.0,1.69104409217834,2.84444451332092,0.0108065456151962,0.0,554.048706054688,0.185892507433891,0.40824830532074,1.0,0.971404492855072,590.002868652344,0.0090069193392992,0.0,0.554737865924835,170.0,703.515502929688,0.0,0.0,48.0,606.690673828125,0.925812005996704,0.0
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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%29,919.722351074219,2.55660510063171,2.0,2.83771562576294,0.0,0.690913677215576,0.0,4.55989694595337,2.0,0.537046194076538,401.0,0.0,25.0,10.774712562561,0.477456748485565,0.0,845.080017089844,0.0277777779847383,0.0,0.0277777779847383,145.240005493164,10.4836664199829,24.9523086547852,5.73145961761475,22.5190029144287,3.0,4.00574350357056,30.9261608123779,0.0,2.0,3.0,2.44205474853516,15.1209554672241,30.1483383178711,1.28039717674255,9.39675426483154,0.0,22.6538467407227,4.0,0.549073815345764,0.785942196846008,8.50599575042725,0.0833333358168602,0.0,0.0,0.0,18.0499992370605,-0.234708294272423,0.372565031051636,6.15481376647949,0.0,0.107038088142872,0.0,3.29293704032898,9.1065092086792,-0.0541021227836609,0.162169173359871,3.68887424468994,5.0,0.0,0.0,3.0,2.86733555793762,7.02551031112671,0.100199893116951,0.0,952.529174804688,0.453576654195786,1.5618349313736,0.0,1.97916865348816,1039.95324707031,-0.0490061044692993,1.0,1.07958698272705,1016.0,1284.10571289062,0.0367310903966427,0.402368932962418,92.0,1191.13391113281,3.0888078212738,3.0
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%2C1H3,2229.13525390625,6.63413238525391,4.0,9.03979682922363,0.81649661064148,1.5047060251236,0.0,9.9319200515747,1.0,1.81020605564117,320.0,0.0,35.0,15.5791988372803,2.07993912696838,3.0,876.049987792969,0.0555555559694767,1.0,0.0907718539237976,46.5299987792969,12.8574056625366,38.7489128112793,7.1542649269104,27.2318420410156,1.0,5.31753778457642,41.5739707946777,2.0,1.0,1.0,3.59878826141357,15.4578189849854,47.3447151184082,2.27206492424011,9.97941780090332,0.0,41.5527610778809,8.0,0.443100184202194,1.59427058696747,8.96933937072754,0.16666667163372,0.0,0.0,0.0,17.3553714752197,-0.200362741947174,0.945567429065704,7.57453918457031,0.0,0.25,1.70922160148621,2.78208088874817,7.51300716400146,-0.0621210336685181,0.489224970340729,5.64626455307007,0.0,0.91774445772171,0.25,10.0,4.34582042694092,3.85484838485718,0.107853390276432,2.0,1450.49975585938,0.816502928733826,1.66637456417084,1.0,2.89583516120911,1688.53015136719,0.00990252196788788,0.0,1.83991479873657,876.0,2362.88891601562,0.145252838730812,0.733301997184753,106.0,2526.18823242188,4.3791937828064,1.0
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,1869.2861328125,5.32990312576294,7.0,7.59777164459229,0.0,2.45212435722351,0.0,3.83851957321167,0.0,2.89048099517822,220.0,0.0,29.0,12.614465713501,3.57990097999573,0.0,257.049987792969,0.0448895953595638,0.0,0.147867605090141,0.0,12.0562181472778,55.5637664794922,6.48943424224854,27.7586860656738,0.0,5.27258253097534,45.5173721313477,0.0,0.0,0.0,4.38945341110229,12.5769853591919,75.5591125488281,2.48529291152954,8.01974487304688,0.0,51.1818656921387,5.0,0.142714470624924,1.57658743858337,7.36788129806519,0.12359693646431,0.0,0.0,0.0,13.4320983886719,-0.0231912191957235,0.923287570476532,6.67738246917725,0.0,0.374108165502548,0.0,9.33325862884521,5.32544374465942,-0.0690544322133064,0.493792295455933,4.72052145004272,10.0,0.0,0.0,0.0,3.54300498962402,2.55999994277954,0.0268668755888939,5.0,1508.69165039062,0.89687442779541,1.32092034816742,0.0,2.27921915054321,1767.8701171875,0.0075004892423749,0.0,1.38600671291351,484.0,2472.03686523438,0.368599057197571,0.595967054367065,88.0,2520.91015625,3.80681467056274,0.0
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,58.0099983215332,0.0,0.0,0.0,21.9400005340576,1.91421353816986,3.35998797416687,1.20710682868958,3.33237051963806,0.0,0.75,0.0,2.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,0.0,0.0693461298942566,0.0,1.06066012382507,0.0,0.0,0.0,0.0,1.33333337306976,-0.0346730649471283,0.0,0.0,0.0,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0993919372559,0.0,0.0,0.0,0.0,61.0619506835938,0.0,1.0,0.0,3.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,52.0099983215332,0.0,1.0,0.0,0.0,3.28859400749207,11.7127532958984,1.5653373003006,4.95173740386963,1.0,0.711297810077667,3.95173740386963,1.0,0.0,0.0,0.377964466810226,3.41421365737915,2.95173740386963,0.0,1.91421353816986,0.0,0.0,0.0,0.0276564415544271,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.0138107100501657,0.0,0.5,0.0,0.0,1.41421353816986,0.0,3.0,0.00408624671399593,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.00410375744104385,1.0,132.309539794922,0.0,0.0,0.0,0.0,104.512870788574,0.0,0.0,0.0,10.0,64.7328414916992,0.0,0.0,10.0,26.2923774719238,0.0,0.0
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,0.0,0.0,0.0,0.0,0.154303357005119,0.0,0.0,0.0,0.0,19.0,0.0,2.0,1.0,0.0,0.0,61.0200004577637,0.0,1.0,0.0,17.0699996948242,3.69684219360352,13.4872226715088,1.80103957653046,6.28382921218872,1.0,1.50203418731689,8.23556709289551,1.0,1.0,0.0,0.290386110544205,4.28445720672607,5.26407766342163,0.0,2.27005553245544,0.0,0.0,0.0,0.191449820995331,0.0,1.80209517478943,0.0,0.0,0.0,0.0,5.0,-0.0466516055166721,0.0,0.81649661064148,0.0,0.0,0.5,0.0,2.25,-0.0834010913968086,0.0,0.0,0.0,1.0,0.0,1.0,0.0,4.0,0.0343277901411057,1.0,154.627593994141,0.377964466810226,0.40824830532074,0.0,0.0,138.114364624023,0.0,0.0,0.0,18.0,115.358932495117,0.0,0.0,16.0,39.6669006347656,0.40824830532074,0.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,75.7559509277344,0.594861328601837,0.0,0.492799282073975,0.0,0.182246178388596,1.0,6.08364343643188,5.0,0.207735031843185,60.0,0.0,7.0,0.0,0.182246178388596,0.0,268.029998779297,0.079056940972805,0.0,0.0353553406894207,32.6699981689453,4.83820915222168,9.49444484710693,3.01502966880798,9.24582481384277,0.0,2.09597301483154,10.218207359314,2.0,1.0,0.0,1.44792556762695,5.81999111175537,8.16273975372314,0.95886468887329,3.9318516254425,0.0,3.83036923408508,0.0,0.0583950057625771,0.632076680660248,2.91228413581848,0.102062076330185,0.0,0.0,1.0,6.125,-0.0322024784982204,0.111535504460335,2.30209517478943,0.0,0.0721687823534012,0.0,0.0,3.11111116409302,0.0296408515423536,0.0288675129413605,1.59538793563843,0.0,0.0,0.0,3.0,1.10517168045044,1.79999995231628,-0.0211913622915745,,311.324554443359,0.100000001490116,0.20412415266037,0.0,0.348461717367172,327.308410644531,-0.00503975944593549,0.0,0.144337564706802,64.0,366.583984375,0.0,0.0,34.0,248.194778442383,0.492799282073975,0.0
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,512.161071777344,3.98138046264648,0.0,4.25974035263062,0.0,5.20491981506348,0.0,4.94815444946289,3.0,6.78556060791016,86.0,0.0,18.0,0.0,7.15731143951416,0.0,515.049987792969,1.13841998577118,0.0,3.33132171630859,50.9300003051758,8.15066719055176,23.8581314086914,6.84053421020508,25.9042739868164,0.0,7.56757068634033,28.8933944702148,6.0,0.0,0.0,7.19453144073486,7.47469139099121,30.0129337310791,5.42447853088379,5.31551504135132,0.0,12.0,0.0,0.229506134986877,2.27683997154236,5.18884658813477,0.70710676908493,1.5,0.0,3.0,6.50887584686279,-0.193208903074265,0.804984450340271,3.50498390197754,0.0,2.00969266891479,0.0,0.0,1.83673465251923,0.241666406393051,0.0,2.86602544784546,0.0,0.0,0.0,0.0,1.41421353816986,0.87791496515274,-0.274789959192276,0.0,640.454650878906,2.00590062141418,1.02923774719238,0.0,0.5,812.268615722656,0.111579388380051,0.0,0.0,139.0,825.699401855469,1.16590058803558,0.644337594509125,68.0,937.596557617188,2.75547456741333,0.0
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%29,1377.72412109375,3.94917154312134,4.0,4.33742761611938,0.666666686534882,1.57439541816711,0.0,11.8021793365479,1.0,1.28462183475494,432.0,0.0,30.0,15.3864774703979,1.2650591135025,4.0,1101.0400390625,0.0555555559694767,2.0,0.0789166688919067,46.5299987792969,12.7235126495361,31.0361614227295,6.9837646484375,25.2801055908203,1.0,5.7443904876709,37.6704940795898,3.0,1.0,1.0,3.49818754196167,15.4578189849854,37.4449653625488,1.88724064826965,9.8818473815918,0.0,24.2801055908203,8.0,0.410672515630722,1.39911377429962,9.48271465301514,0.16666667163372,0.0,0.5,0.0,17.3553714752197,-0.180446445941925,0.789021730422974,7.37846374511719,0.0,0.23848395049572,2.75254082679749,2.29345321655273,7.51300716400146,-0.13757860660553,0.408807784318924,4.57038688659668,0.0,1.82585322856903,2.0,9.0,3.88450193405151,5.0,0.169727668166161,1.0,1295.54296875,1.17739188671112,2.16528463363647,1.0,2.61650419235229,1467.13244628906,-0.0448727980256081,0.0,1.6918751001358,1078.0,1958.09606933594,0.110689125955105,0.780256748199463,106.0,1828.62280273438,4.49806642532349,1.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,2.41835045814514,10.7127532958984,1.06290197372437,3.95173740386963,2.0,0.462910056114197,2.95173740386963,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0278811901807785,0.0,0.70710676908493,0.0,0.0,0.0,0.0,3.0,-0.0112892696633935,0.0,0.0,0.0,0.0,1.0,0.0,2.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,81.0053176879883,0.0,0.0,0.0,0.0,56.6020469665527,0.0,0.0,0.0,4.0,23.3460159301758,0.0,0.0,6.0,0.0,0.0,0.0
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.0,1.0,0.0,0.0,2.84100031852722,10.7127532958984,1.50889050960541,3.95173740386963,0.0,0.801783740520477,2.95173740386963,2.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0441656224429607,0.0,0.70710676908493,0.0,0.0,0.0,0.0,3.0,-0.01770244166255,0.0,0.0,0.0,0.0,1.0,0.0,2.0,-0.00438037049025297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,78.7444686889648,0.0,0.0,0.0,0.0,55.1310768127441,0.0,0.0,0.0,4.0,22.3772716522217,0.0,0.0,6.0,0.0,0.0,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.0,1.0,0.0,0.0,3.67106771469116,46.2580909729004,2.09583687782288,7.65267562866211,0.0,1.38873016834259,6.65267562866211,2.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0293095912784338,0.0,0.70710676908493,0.0,0.0,0.0,0.0,3.0,-0.0118375355377793,0.0,0.0,0.0,0.0,1.0,0.0,2.0,-0.00281726010143757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,111.527198791504,0.0,0.0,0.0,0.0,78.1987609863281,0.0,0.0,0.0,4.0,31.3256549835205,0.0,0.0,6.0,0.0,0.0,0.0
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%2B1,1039.58410644531,3.19735455513,1.0,4.20879936218262,0.63245552778244,0.805393815040588,1.0,8.1850233078003,2.0,1.00985062122345,250.0,0.0304290316998959,21.0,8.36483192443848,1.01169955730438,0.0,817.059997558594,0.0887164399027824,0.0,0.0786565616726875,,9.2055549621582,20.4033718109131,5.3290376663208,20.4082851409912,1.0,3.93136715888977,28.0409736633301,2.0,0.0,2.0,2.61842560768127,12.2507123947144,24.4324111938477,1.76062476634979,8.16470336914062,0.096225045621395,22.5710258483887,5.0,0.340355277061462,1.08660686016083,7.34785556793213,0.334369868040085,0.0,0.0,1.0,13.4320983886719,-0.151437699794769,0.503806471824646,5.43359756469727,0.25,0.334931492805481,0.0,2.24957680702209,6.25,0.0203722715377808,0.28986594080925,4.48246288299561,5.0,0.0,0.0,2.0,3.52555847167969,3.72889423370361,-0.00092504604253918,0.0,931.722351074219,0.454462468624115,1.15082406997681,1.0,1.85798621177673,1060.87170410156,-0.124864645302296,1.0,1.31580328941345,537.0,1400.87219238281,0.0565128102898598,0.164266422390938,84.0,1223.33764648438,2.04312229156494,1.0
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,112.933876037598,1.09341299533844,2.0,1.02022004127502,0.0,0.28322646021843,0.0,3.53277564048767,0.0,0.335636228322983,54.0,0.0,7.0,5.11154460906982,0.258594483137131,0.0,233.009994506836,0.0277777779847383,1.0,0.0438152849674225,26.0200004577637,4.88675117492676,8.35998821258545,2.61004233360291,8.16618537902832,0.0,1.91413795948029,10.3323707580566,1.0,0.0,0.0,1.04212951660156,5.98312759399414,7.33237028121948,0.670121014118195,3.78769373893738,0.0,3.33237051963806,4.0,0.0166525710374117,0.318447262048721,3.37694931030273,0.0833333358168602,0.0,0.0,0.0,6.125,-0.00609220378100872,0.115408346056938,2.19858479499817,0.0,0.16666667163372,1.51967132091522,0.5,2.51999998092651,-0.00359802762977779,0.0,1.73736357688904,5.0,1.15470051765442,0.0,0.0,0.971404492855072,1.79999995231628,0.00362551980651915,0.0,383.967620849609,0.262891709804535,0.577350258827209,0.0,0.451184451580048,405.953918457031,-0.00226157368160784,0.0,0.0,61.0,482.301971435547,0.0,0.0,36.0,325.175811767578,0.741581618785858,0.0
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.524890661239624,0.0,0.0,1.0,0.0,19.0,0.0,2.0,1.0,0.0,0.0,80.0199966430664,0.0,1.0,0.0,0.0,4.55224370956421,20.4255065917969,2.44203591346741,7.90347480773926,0.0,1.98872208595276,9.85521221160889,2.0,0.0,0.0,0.98780071735382,4.28445720672607,11.6644906997681,0.0,2.27005553245544,0.0,0.0,0.0,0.0941488593816757,0.0,1.80209517478943,0.0,0.0,0.0,0.0,5.0,-0.0215894691646099,0.0,0.81649661064148,0.0,0.0,0.5,0.0,2.25,-0.0465281717479229,0.0,0.0,0.0,1.0,0.0,1.0,0.0,4.0,0.0210432112216949,2.0,218.053359985352,0.462910056114197,0.40824830532074,0.0,0.0,194.4990234375,0.0,0.0,0.0,18.0,164.844085693359,0.0,0.0,16.0,63.4055480957031,0.40824830532074,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,689.641540527344,1.96420383453369,4.0,2.76322031021118,0.0,0.447398453950882,0.0,8.69190216064453,0.0,0.456324309110641,240.0,0.0,18.0,12.3619976043701,0.496450453996658,0.0,574.030029296875,0.0555555559694767,0.0,0.054755475372076,61.2700004577637,8.1817512512207,16.4944458007812,4.62833309173584,16.9965553283691,0.0,3.24013328552246,22.9931087493896,0.0,0.0,0.0,1.99590170383453,10.6733617782593,19.9931087493896,1.20782077312469,7.23718357086182,0.0,12.9965543746948,8.0,0.147786676883698,0.82675552368164,6.48749780654907,0.16666667163372,0.0,0.0,0.0,11.484375,-0.058946006000042,0.312006711959839,4.93752384185791,0.0,0.284517794847488,0.0,1.53261888027191,5.36507940292358,-0.0125560788437724,0.158763229846954,3.60103964805603,12.0,0.0,0.0,0.0,3.21497464179993,3.5,-0.00412372127175331,0.0,824.628967285156,0.328532844781876,0.98559856414795,1.0,1.65425360202789,916.785034179688,-0.0540310516953468,0.0,1.06531405448914,404.0,1170.47814941406,0.0,0.0,74.0,1003.67889404297,1.62954914569855,0.0
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,87.0330123901367,0.594861328601837,1.0,0.492799282073975,0.0,0.150394827127457,0.0,7.73231601715088,0.0,0.14158596098423,60.0,0.0,7.0,3.96540641784668,0.100263215601444,0.0,140.009994506836,0.0320750139653683,0.0,0.0185185186564922,17.0699996948242,4.37234973907471,8.77446937561035,2.43506097793579,8.33209228515625,1.0,1.5285347700119,9.33209228515625,0.0,,,0.935655236244202,5.81999111175537,7.66418409347534,0.531606316566467,3.9318516254425,0.0,3.66418385505676,5.0,0.137378633022308,0.301961034536362,2.91228413581848,0.102062076330185,0.0,0.0,,6.125,-0.0562431924045086,0.0632261782884598,2.30209517478943,0.0,0.0721687823534012,0.0,0.0,3.11111116409302,-0.0104927495121956,0.0151203069835901,1.59538793563843,5.0,0.0,0.0,0.0,1.10517168045044,1.79999995231628,-0.00188819470349699,,330.808288574219,0.096225045621395,0.20412415266037,,0.348461717367172,348.501861572266,-6.42385784885846e-05,,0.144337564706802,64.0,390.894561767578,0.0,0.0,34.0,269.435028076172,0.492799282073975,0.0
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%2C1-3H2,3377.541015625,19.2049903869629,0.0,30.7532939910889,0.0,10.8987169265747,0.0,0.5,2.0,20.5641345977783,166.0,0.0729166641831398,49.0,2.0800838470459,33.6108856201172,2.0,423.079986572266,0.590085685253143,0.0,2.27311015129089,0.0,14.84716796875,79.7020263671875,8.40200519561768,34.613899230957,1.0,8.62400817871094,73.9405517578125,2.0,0.0,0.0,9.730149269104,14.1462640762329,159.589660644531,7.54607057571411,8.09140491485596,0.0777510553598404,155.065765380859,0.0,0.390820860862732,4.97209644317627,8.27232646942139,0.592065513134003,0.0,0.0,0.0,14.4099721908569,-0.0220521669834852,2.70948314666748,9.27611351013184,0.0,2.1923816204071,0.666666686534882,1.65096366405487,3.55265307426453,-0.0826779454946518,1.09570550918579,7.34913206100464,0.0,1.31037068367004,1.63299322128296,3.0,4.77207469940186,1.03198063373566,-0.167060121893883,8.0,2494.16967773438,2.90192461013794,2.72565174102783,0.0,2.62109088897705,3260.67407226562,-0.0659949108958244,0.0,1.09735727310181,453.0,5771.8095703125,3.15329337120056,2.76735877990723,108.0,6208.05517578125,10.0675249099731,1.0
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%2C2-3H3,19.2929401397705,0.288675129413605,0.0,0.0,0.0,0.228824555873871,0.0,0.0,1.0,0.0707106813788414,29.0,0.0,4.0,1.0,0.0,0.0,166.020004272461,0.0,2.0,0.0,32.5900001525879,4.10153388977051,7.13445711135864,1.98426699638367,5.719651222229,0.0,1.18882751464844,5.66446256637573,2.0,0.0,1.0,0.682377934455872,4.99156379699707,4.8303689956665,0.0707106813788414,2.80806040763855,0.0,1.33209192752838,0.0,0.0238622296601534,0.0,1.92166829109192,0.0,0.0,0.333333343267441,0.0,6.0,0.00603731954470277,0.0,1.39384686946869,0.0,0.0,1.41421353816986,0.0,3.20000004768372,-0.0113967172801495,0.0,0.288675129413605,1.0,1.41421353816986,0.0,1.0,0.0,3.0,-0.00616778479889035,0.0,184.655426025391,0.15811388194561,0.288675129413605,0.0,0.0,168.299468994141,-0.000403932470362633,0.0,0.0,31.0,157.388046264648,0.0,0.0,20.0,99.636474609375,0.577350258827209,1.0
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%29,479.592437744141,2.01430463790894,3.0,2.10376572608948,0.0,0.347735911607742,0.0,1.65096366405487,2.0,0.562226474285126,103.0,0.0,12.0,4.24583578109741,0.506179809570312,0.0,331.040008544922,0.0144337564706802,1.0,0.0360260978341103,84.8099975585938,7.17484521865845,18.6221981048584,3.92686486244202,13.666618347168,1.0,2.66748070716858,19.9710292816162,1.0,0.0,1.0,1.46000862121582,8.26758480072021,16.5023097991943,1.08458745479584,5.21954536437988,0.0,17.113899230957,1.0,0.214425042271614,0.531938850879669,4.57215070724487,0.0680413842201233,0.0,0.0,0.0,9.09090900421143,-0.158298835158348,0.323128581047058,2.9730658531189,0.0,0.184195280075073,1.5,1.5,4.13265323638916,0.106770150363445,0.0703119933605194,2.75758361816406,2.0,0.711378633975983,0.0,2.0,1.56730246543884,2.84444451332092,-0.0777667835354805,0.0,607.968994140625,0.283186197280884,0.78147441148758,0.0,1.09929239749908,654.817016601562,0.0244564302265644,0.0,0.260491460561752,158.0,804.480102539062,0.0,0.0,50.0,685.703125,1.04670643806458,0.0
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InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,274.275939941406,0.997890949249268,0.0,0.747890949249268,0.5,0.279811501502991,0.0,1.31037068367004,2.0,0.282820582389832,96.0,0.0,8.0,2.70160007476807,0.171958014369011,1.0,439.019989013672,0.0,2.0,0.0,26.2999992370605,6.59251737594604,11.5489377975464,3.42992234230042,9.99627590179443,2.0,2.5696587562561,11.7707452774048,3.0,1.0,0.0,0.937087059020996,7.98312759399414,9.32836818695068,0.544130742549896,4.66390228271484,0.0,9.66045951843262,0.0,0.273057341575623,0.217594742774963,3.87694931030273,0.0,0.0,0.650697648525238,0.0,10.0,-0.176942571997643,0.0920976400375366,1.9242502450943,0.0,0.0,2.80534768104553,0.5,5.76000022888184,0.0732554718852043,0.0481125228106976,1.47517478466034,1.0,2.44948983192444,0.0,1.0,0.667497277259827,7.0,-0.0329196527600288,0.0,383.222290039062,0.467173844575882,0.696923434734344,1.0,0.25,372.921264648438,-0.000557592196855694,0.0,0.16666667163372,142.0,387.230529785156,0.0,0.0,38.0,304.986999511719,0.606493055820465,1.0
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InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,109.739952087402,0.0,0.0,0.0,0.0,0.0,0.0,2.94168281555176,4.0,0.0,54.0,0.0,4.0,0.0,0.0,0.0,154.029998779297,0.0,0.0,0.0,9.22999954223633,5.50446224212646,23.1999759674072,3.18091773986816,10.5676584243774,0.0,1.74626588821411,9.56765842437744,4.0,0.0,0.0,0.751585185527802,5.5355339050293,9.86397171020508,0.429388910531998,3.41421365737915,0.0,6.90347480773926,0.0,0.281933844089508,0.231455028057098,2.06066012382507,0.0,0.0,0.0,0.0,7.0,-0.113645315170288,0.131222665309906,1.20710682868958,0.0,0.0,0.0,0.0,6.0,-0.139849036931992,0.0,0.676776707172394,0.0,0.0,0.0,0.0,0.353553384542465,6.0,0.164972424507141,2.0,262.127777099609,0.0,0.0,1.0,0.176776692271233,234.059600830078,-0.0253576152026653,0.0,0.0,56.0,190.143432617188,0.0,0.0,22.0,148.850158691406,0.0,0.0
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%2C1H3,0.0,0.0,0.0,0.0,0.5,0.0456435456871986,0.0,0.0,0.0,0.0,19.0,0.0,2.0,0.0,0.0,0.0,61.0299987792969,0.0,1.0,0.0,53.310001373291,2.85546183586121,6.90892601013184,1.08597922325134,5.16246128082275,0.0,0.509276688098907,5.88140106201172,0.0,0.0,1.0,0.193349167704582,4.28445720672607,2.49827718734741,0.0,2.27005553245544,0.0,0.0,0.0,0.259615421295166,0.0,1.80209517478943,0.0,0.0,0.0,0.0,5.0,-0.229266658425331,0.0,0.81649661064148,0.0,0.0,0.0,0.0,2.25,0.142307981848717,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,-0.0428490415215492,0.0,93.8053283691406,0.0456435456871986,0.40824830532074,1.0,0.0,81.2131805419922,0.0,0.0,0.0,18.0,72.0409851074219,0.0,0.0,16.0,31.8128147125244,0.40824830532074,1.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,198.562622070312,1.40419375896454,2.0,1.49826681613922,0.0,0.408175408840179,0.0,3.30192732810974,0.0,0.335099399089813,88.0,0.0,11.0,5.65685415267944,0.335171967744827,0.0,106.040000915527,0.0277777779847383,0.0,0.043919637799263,34.1399993896484,5.70700454711914,19.6216793060303,2.97706913948059,13.2248544692993,0.0,2.16996240615845,18.6744976043701,0.0,2.0,0.0,1.28942108154297,7.56047773361206,16.5642127990723,0.688795149326324,4.69837713241577,0.0,9.44629096984863,4.0,0.082793116569519,0.464182257652283,4.26396894454956,0.0833333358168602,0.0,0.0,0.0,8.10000038146973,-0.00583294266834855,0.191982254385948,3.00332260131836,0.0,0.131445854902267,0.0,0.333333343267441,3.40828394889832,-0.0110231041908264,0.0202860198915005,1.95252978801727,6.0,0.0,0.0,0.0,1.44913530349731,2.28571438789368,-0.00359321758151054,1.0,437.894836425781,0.300785630941391,0.788675129413605,0.0,0.919957399368286,476.984619140625,-0.0235103368759155,0.0,0.19245009124279,120.0,582.19140625,0.0124225998297334,0.16666667163372,46.0,446.965545654297,1.44868838787079,0.0
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%29,2171.73168945312,6.82648849487305,2.0,9.75944805145264,0.0,1.21802508831024,0.0,13.9952611923218,0.0,1.87801253795624,250.0,0.025000000372529,32.0,12.3981561660767,2.08670425415039,1.0,747.039978027344,0.111510708928108,0.0,0.0945532098412514,65.1800003051758,10.0623569488525,21.268913269043,5.91300821304321,22.3289241790771,1.0,4.28967475891113,33.017219543457,0.0,0.0,2.0,3.18034100532532,13.2946825027466,35.2110366821289,2.31329822540283,9.23201751708984,0.0833333358168602,37.0965042114258,10.0,0.301696985960007,1.50150609016418,8.22828578948975,0.467015862464905,0.0,0.0,0.0,13.9591836929321,-0.235018447041512,0.722434997558594,7.10593748092651,0.0,0.541706025600433,0.0,2.62074136734009,5.78000020980835,0.134829267859459,0.418590992689133,6.46253728866577,10.0,0.0,0.0,0.0,5.09084510803223,2.49215793609619,-0.0747206136584282,0.0,1329.27807617188,0.4915931224823,1.23125290870667,0.0,2.90990948677063,1602.69787597656,0.0228452831506729,0.0,2.09917163848877,617.0,2346.9404296875,0.151062950491905,0.566635370254517,102.0,2416.79931640625,3.46419262886047,2.0
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,653.528442382812,3.09814167022705,2.0,4.32624292373657,0.0,0.681285560131073,0.0,6.12046384811401,0.0,0.897791862487793,108.0,0.0,18.0,11.106315612793,1.00145995616913,0.0,397.019989013672,0.0481125228106976,0.0,0.0796118155121803,52.0400009155273,6.61880207061768,12.7199764251709,3.81538414955139,13.3323707580566,0.0,2.78960061073303,18.6647415161133,0.0,0.0,0.0,1.98952960968018,8.55204200744629,18.9971122741699,1.35858237743378,5.7876935005188,0.0,12.9971113204956,6.0,0.030766174197197,0.871011316776276,5.14408445358276,0.136082768440247,0.0,0.0,0.0,8.59171581268311,-0.00985705945640802,0.386894524097443,4.40559387207031,0.0,0.310875236988068,0.0,3.96540641784668,3.3950617313385,-0.00288031622767448,0.200391709804535,3.62037038803101,8.0,0.0,0.0,0.0,2.80134654045105,1.5625,0.00240391958504915,0.0,763.947143554688,0.311004221439362,0.743570029735565,0.0,1.53337299823761,884.426574707031,-0.012502770870924,0.0,1.00923633575439,176.0,1210.79284667969,0.0689458549022675,0.248005643486977,62.0,1122.134765625,1.94548285007477,0.0
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%29,1042.0419921875,3.03617382049561,4.0,3.48097133636475,0.721124768257141,0.644113481044769,0.458566069602966,1.55034387111664,0.0,0.842595636844635,292.0,0.113077633082867,20.0,6.06319618225098,0.737662374973297,0.0,304.089996337891,0.111281804740429,0.0,0.113859154284,144.710006713867,9.04774475097656,27.6655807495117,5.20305967330933,24.6336917877197,0.0,3.64736795425415,34.6294898986816,2.0,2.0,1.0,2.49326467514038,12.2507123947144,28.6263103485107,1.73439431190491,8.20270824432373,0.235702261328697,28.0518188476562,3.0,0.490651518106461,0.934232831001282,7.15861511230469,0.287457466125488,0.0,0.0,0.0,13.4320983886719,-0.26998382806778,0.554020643234253,5.67093706130981,0.0,0.474854648113251,0.0,2.52506470680237,6.25,-0.0687616541981697,0.299924612045288,4.38314771652222,0.0,0.0,0.0,4.0,3.01582217216492,3.48444437980652,0.266496360301971,0.0,940.749633789062,0.35037836432457,1.03745746612549,0.0,2.28707909584045,1084.03588867188,-0.261955767869949,1.0,1.37520980834961,578.0,1453.76782226562,0.0239986199885607,0.25,84.0,1123.6640625,2.32489705085754,0.0
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%29,1029.44421386719,3.94405841827393,0.0,4.2277512550354,0.0,0.796075522899628,0.872871577739716,7.38071346282959,7.0,1.12242066860199,328.0,0.0,24.0,7.64750289916992,1.01459801197052,0.0,954.080017089844,0.0500000007450581,0.0,0.0781284347176552,,10.4495258331299,23.5378284454346,6.06146907806396,22.9902210235596,4.0,4.61840295791626,32.2040863037109,6.0,2.0,2.0,2.9039888381958,13.8280630111694,28.5945777893066,2.15783953666687,9.02487754821777,0.0,25.8980331420898,0.0,0.753251075744629,1.25642240047455,8.4978551864624,0.136082768440247,0.25,0.0,2.0,15.3900003433228,-0.441086739301682,0.727217972278595,5.77702951431274,0.0,0.368390560150146,0.0,1.19055080413818,7.13580226898193,-0.143017560243607,0.359160959720612,5.39387178421021,0.0,0.0,0.0,1.0,3.32986688613892,5.11999988555908,0.321773022413254,0.0,983.791687011719,0.586748540401459,1.56294882297516,0.0,2.39103484153748,1103.51428222656,0.0094056436792016,0.0,1.06531405448914,808.0,1424.59582519531,0.0,0.0,94.0,1278.39721679688,2.09341287612915,4.0
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,700.105895996094,2.43320798873901,3.0,2.93088245391846,0.142857149243355,0.435097366571426,0.0,2.33481526374817,1.0,0.557734251022339,182.0,0.0,17.0,7.18844223022461,0.544049918651581,0.0,602.039978027344,0.0240562614053488,2.0,0.0344681032001972,67.8399963378906,8.31918334960938,16.268913269043,4.39743566513062,15.4948320388794,1.0,2.81415867805481,20.712760925293,3.0,0.0,1.0,1.58411419391632,10.5520420074463,19.2144832611084,1.07918167114258,6.63022899627686,0.0,16.8548202514648,3.0,0.29498416185379,0.628866016864777,5.83466577529907,0.0680413842201233,0.0,0.111111111938953,0.0,12.0714282989502,-0.144952550530434,0.280694365501404,3.91976571083069,0.0,0.164266422390938,2.00593781471252,2.40685200691223,5.77777767181396,-0.0213297419250011,0.139237225055695,3.25076985359192,6.0,2.05947661399841,0.0,0.0,2.28936100006104,3.96000003814697,0.0125794867053628,0.0,703.625732421875,0.316794484853745,1.01474142074585,1.0,1.36763274669647,769.311462402344,-0.0158577356487513,0.0,0.818795144557953,328.0,978.442321777344,0.0196418557316065,0.117851130664349,64.0,908.439636230469,1.60537827014923,1.0
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InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,220.76725769043,1.95425176620483,3.0,2.23966002464294,0.447213590145111,0.343271672725677,0.0,2.44948983192444,1.0,0.418364018201828,86.0,0.0294627826660872,11.0,6.89817905426025,0.357420712709427,0.0,199.029998779297,0.0580769516527653,0.0,0.058547168970108,0.0,5.20286798477173,12.3234071731567,2.94723916053772,12.6604595184326,0.0,2.03756427764893,17.7670211791992,0.0,0.0,1.0,1.35615253448486,6.97469139099121,12.9925518035889,0.885225236415863,4.86017322540283,0.117851130664349,7.77074480056763,3.0,0.358482718467712,0.499630033969879,4.36928701400757,0.234708055853844,0.0,0.0,0.0,6.69421482086182,-0.242228090763092,0.21403905749321,3.55187177658081,0.0,0.330230087041855,0.0,1.65096366405487,2.55999994277954,0.0846905708312988,0.0907282754778862,2.93724489212036,6.0,0.0,0.0,0.0,2.07214522361755,1.24099719524384,-0.0559304244816303,0.0,427.274810791016,0.192386731505394,0.622008442878723,2.0,1.23621129989624,490.998901367188,0.0349875167012215,0.0,0.668470025062561,108.0,658.041564941406,0.0138888889923692,0.0833333358168602,52.0,461.595001220703,1.29197371006012,0.0
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InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,705.812133789062,1.40824830532074,2.0,1.83155286312103,0.0,0.33905890583992,0.0,7.43807697296143,4.0,0.359042286872864,280.0,0.0,17.0,10.8086843490601,0.391287118196487,0.0,784.039978027344,0.0758903026580811,0.0,0.0782360136508942,43.5200004577637,8.92552185058594,19.0978755950928,5.48871374130249,20.6567363739014,0.0,4.00755071640015,20.6567363739014,4.0,0.0,0.0,2.14869022369385,10.7946825027466,20.5414905548096,1.22457730770111,7.89897966384888,0.0,17.1028366088867,4.0,0.666455984115601,0.797466158866882,6.94010877609253,0.25,0.0,0.0,0.0,11.1111106872559,-0.286281794309616,0.427195847034454,4.67423439025879,0.0,0.353553384542465,0.0,1.53261888027191,5.10416650772095,-0.177387833595276,0.23789669573307,3.44684481620789,6.0,0.0,0.0,2.0,2.67354035377502,3.76923084259033,0.11322183907032,0.0,714.406616210938,0.371785014867783,0.81649661064148,4.0,1.79911375045776,814.649597167969,0.119487747550011,0.0,1.19570577144623,509.0,889.694152832031,0.0,0.0,84.0,830.741027832031,1.10172760486603,0.0
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,17.6913776397705,0.288675129413605,0.0,0.0,0.0,0.148442402482033,0.0,0.5,1.0,0.0430331490933895,29.0,0.0,4.0,0.0,0.0,0.0,139.029998779297,0.0,1.0,0.0,46.3300018310547,3.7172691822052,7.49444532394409,1.77543461322784,6.02445030212402,0.0,0.935856580734253,6.05202198028564,2.0,1.0,0.0,0.500542044639587,4.99156379699707,5.0517430305481,0.0745356008410454,2.80806040763855,0.0,1.33209192752838,0.0,0.191675037145615,0.0,1.92166829109192,0.0,0.0,0.0,1.0,6.0,-0.126619562506676,0.0,1.39384686946869,1.0,0.0,1.15470051765442,0.0,3.20000004768372,0.0494062379002571,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,3.0,-0.0129287652671337,0.0,172.325439453125,0.105409257113934,0.288675129413605,0.0,0.0,158.43928527832,-0.00569543149322271,0.0,0.0,31.0,145.985885620117,0.0,0.0,20.0,90.6749114990234,0.577350258827209,0.0
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%29,2841.99560546875,7.21552610397339,2.0,9.8835391998291,0.0,2.22471976280212,0.0,7.25204372406006,1.0,2.94812321662903,240.0,0.0,33.0,12.1917543411255,3.5958423614502,0.0,747.070007324219,0.0486111119389534,1.0,0.0879636183381081,111.059997558594,11.1157712936401,34.7133712768555,7.34200096130371,37.3484191894531,0.0,6.17821025848389,44.1635322570801,2.0,4.0,0.0,4.41410636901855,14.2591485977173,46.6720008850098,2.95358514785767,8.77100372314453,0.0,46.502368927002,6.0,0.327840328216553,2.08060169219971,9.11066246032715,0.138888895511627,0.0,0.0,0.0,15.3900003433228,-0.119722232222557,1.38348722457886,6.72455835342407,0.0,0.230348020792007,1.64560854434967,3.96540641784668,5.41311120986938,-0.0148145323619246,0.927955090999603,5.2823429107666,8.0,0.918299555778503,0.0,0.0,4.24597978591919,3.02958583831787,-0.00402208371087909,0.0,1779.25756835938,1.17948949337006,2.9243700504303,0.0,2.91572117805481,2105.9287109375,0.0249638855457306,0.0,2.3995349407196,630.0,3148.51123046875,0.266069859266281,0.789851784706116,102.0,3249.5712890625,4.78191518783569,0.0
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,2458.00244140625,5.42788887023926,4.0,7.53105354309082,0.0,2.37673115730286,0.0,8.69190216064453,0.0,3.64608716964722,290.0,0.0,28.0,15.6241292953491,4.33341360092163,1.0,499.049987792969,0.0555555559694767,0.0,0.095069095492363,0.0,13.3656196594238,57.5637664794922,7.34349346160889,29.7586860656738,0.0,7.31953859329224,65.800422668457,1.0,0.0,0.0,3.8926100730896,14.0436058044434,47.5173721313477,2.88878059387207,8.8760290145874,0.0,55.3243217468262,8.0,0.181655734777451,1.95020616054535,8.93171310424805,0.16666667163372,0.0,0.0,0.0,15.3900003433228,-0.0869998782873154,1.02205514907837,6.13676261901855,0.0,0.262891709804535,0.0,3.34162521362305,6.18549346923828,-0.0154476864263415,0.878574252128601,5.08907318115234,10.0,0.0,0.0,0.0,4.08747339248657,3.98615908622742,0.012772997841239,5.0,1673.93530273438,2.48497605323792,2.37293410301208,0.0,2.3177433013916,1946.03723144531,0.0449863858520985,0.0,1.95164883136749,678.0,2693.67822265625,0.326477825641632,0.38490018248558,98.0,2666.55395507812,3.20785856246948,0.0
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,13.0200004577637,0.0,0.0,0.0,0.0,3.47489356994629,19.4255065917969,1.48744678497314,6.90347480773926,2.0,1.44464087486267,14.6162281036377,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0571735762059689,0.0,1.73205077648163,0.0,0.0,0.0,0.0,4.0,-0.0317894145846367,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.00320262531749904,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,2.0,162.377029418945,0.454568654298782,0.577350258827209,0.0,0.0,136.303680419922,0.0,0.0,0.0,9.0,101.137573242188,0.0,0.0,12.0,0.0,0.0,1.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,475.894866943359,2.09136271476746,0.0,1.24075376987457,0.400000005960464,4.25147008895874,0.0,0.0,1.0,3.88547134399414,120.0,0.0,14.0,1.0,1.85276019573212,0.0,397.070007324219,0.0,3.0,0.0,118.25,9.70916080474854,32.5893135070801,7.31228303909302,30.6388301849365,1.0,8.24953651428223,38.5858688354492,1.0,0.0,1.0,6.72856330871582,9.61288452148438,30.2580890655518,3.07140851020813,5.57582759857178,0.0,17.4464111328125,0.0,0.478371769189835,1.79480946063995,4.5698618888855,0.0,0.0,0.516459047794342,0.0,12.0,-0.358653157949448,0.954594135284424,3.64472055435181,0.0,0.0,0.825481832027435,0.0,5.61224508285522,0.239044800400734,0.212132036685944,1.40253889560699,0.0,0.814325273036957,0.0,0.0,0.901047587394714,4.59183692932129,-0.154271006584167,0.0,666.173950195312,2.26160097122192,1.215451836586,2.0,0.594861328601837,704.431762695312,-0.135061085224152,0.0,0.144337564706802,218.0,833.663330078125,0.0,0.0,50.0,724.608337402344,2.32490611076355,1.0
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%2C1-2H3,2004.98266601562,4.2030177116394,4.0,5.70888519287109,0.0,1.16005635261536,0.0,12.1977014541626,2.0,1.74711382389069,340.0,0.0,30.0,21.1690063476562,2.00142669677734,0.0,1301.02001953125,0.0555555559694767,2.0,0.0526229776442051,40.4599990844727,11.9274425506592,21.5489387512207,6.96126842498779,21.6641845703125,0.0,4.75796175003052,29.3283672332764,2.0,0.0,2.0,3.50291633605957,14.5351696014404,31.3283672332764,2.50871586799622,9.65139675140381,0.0,28.6641845703125,8.0,0.112795472145081,1.6406888961792,8.18410968780518,0.16666667163372,0.0,0.200000002980232,0.0,16.3718814849854,-0.0354328788816929,0.743891835212708,6.82477712631226,0.0,0.262891709804535,4.84388399124146,5.00828838348389,7.85204076766968,-0.0208534728735685,0.425686538219452,5.39936637878418,10.0,3.15561699867249,0.0,2.0,4.36243915557861,4.25,-0.00503200432285666,0.0,1395.02160644531,0.492514550685883,1.18284916877747,0.0,2.51379179954529,1598.05151367188,-0.00484115490689874,0.0,1.64876699447632,814.0,2143.703125,0.090175561606884,0.191638320684433,98.0,2271.841796875,2.7227041721344,2.0
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,276.974090576172,0.61237245798111,1.0,0.679412364959717,0.0,0.219416096806526,0.0,9.56307411193848,2.0,0.255742847919464,107.0,0.0,9.0,4.44554471969604,0.218446180224419,0.0,394.019989013672,0.0320750139653683,0.0,0.0226804614067078,38.0499992370605,5.87831497192383,10.7199764251709,3.40646553039551,10.5261735916138,0.0,2.18972277641296,11.3323707580566,1.0,0.0,0.0,1.40083742141724,7.23420429229736,9.33237075805664,0.86118358373642,4.93185186386108,0.0,6.4985556602478,5.0,0.0290365051478148,0.533909201622009,3.64626431465149,0.102062076330185,0.0,0.0,0.0,8.10000038146973,-0.00605560187250376,0.197141528129578,2.69067072868347,0.0,0.0721687823534012,0.0,0.0,4.76033067703247,-0.010377530939877,0.087630569934845,1.96861410140991,5.0,0.0,0.0,1.0,1.51341998577118,3.11111116409302,0.000362507096724585,0.0,487.872589111328,0.117851130664349,0.20412415266037,0.0,0.637136876583099,509.635894775391,0.0012943281326443,1.0,0.348461717367172,133.0,571.114074707031,0.0,0.0,42.0,456.548217773438,0.433012694120407,0.0
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%29,1171.33422851562,4.71656513214111,2.0,6.74198770523071,0.0,1.03717517852783,0.63245552778244,4.20685720443726,0.0,1.38907468318939,182.0,0.0279508493840694,25.0,9.65257549285889,1.59772276878357,0.0,519.039978027344,0.114389039576054,1.0,0.155846387147903,52.0099983215332,8.28117847442627,16.4399528503418,4.74225807189941,18.3294811248779,1.0,3.56240057945251,27.2432613372803,0.0,0.0,0.0,2.7032482624054,10.4138488769531,26.9942226409912,1.87449431419373,7.2708568572998,0.078567422926426,19.5232849121094,5.0,0.212104231119156,1.25759768486023,6.68555355072021,0.39694020152092,0.0,0.0,1.0,10.1730108261108,-0.165794491767883,0.696886301040649,6.15541410446167,0.5,0.666987478733063,1.04397451877594,5.29611921310425,3.78559994697571,0.0952870771288872,0.403339833021164,5.16485643386841,7.0,1.67081260681152,0.0,0.0,4.26659250259399,1.55555558204651,-0.0541943870484829,0.0,1030.96740722656,0.431473314762115,1.00306725502014,0.0,2.91870903968811,1246.34375,0.0285146664828062,1.0,2.08540463447571,324.0,1836.91455078125,0.113039240241051,0.393802672624588,84.0,1711.94055175781,2.9106605052948,1.0
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InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,230.623107910156,0.348461717367172,0.0,0.246399641036987,0.0,0.113807119429111,1.0,4.32963848114014,3.0,0.0743570029735565,109.0,0.0,8.0,0.0,0.0525783412158489,0.0,439.029998779297,0.0,2.0,0.0,32.6699981689453,6.57869625091553,11.4944448471069,3.51466870307922,10.1906356811523,1.0,2.11935091018677,10.218207359314,1.0,1.0,0.0,1.10311305522919,7.81999111175537,9.21792888641357,0.509152948856354,4.80806064605713,0.0,6.66446256637573,0.0,0.242558270692825,0.242425292730331,3.3627552986145,0.0,0.0,0.142857149243355,1.0,10.0,-0.122599929571152,0.118828162550926,2.24740028381348,0.0,0.0,3.10267162322998,0.0,7.11111116409302,-0.0325556173920631,0.0740175619721413,1.12370014190674,0.0,0.0,0.0,3.0,0.669575989246368,7.0,0.0491257235407829,0.0,382.152954101562,0.115470051765442,0.288675129413605,0.0,0.378354996442795,367.139739990234,-0.00329730147495866,0.0,0.246399641036987,153.0,355.513732910156,0.0,0.0,36.0,298.146514892578,0.492799282073975,0.0
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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,2800.99780273438,8.12655830383301,4.0,11.0436019897461,0.0,3.2610764503479,0.0,8.69190216064453,0.0,4.27517080307007,301.0,0.0,35.0,12.3619976043701,5.03488159179688,1.0,520.059997558594,0.0555555559694767,0.0,0.0907718539237976,20.2299995422363,13.7354831695557,59.3382377624512,7.45107460021973,31.0907783508301,0.0,7.37605953216553,69.7966995239258,1.0,,,4.25868463516235,14.9662551879883,64.6417007446289,2.78280520439148,9.24803733825684,0.0,60.6526908874512,8.0,0.276212781667709,1.83735752105713,9.4462833404541,0.16666667163372,0.0,0.0,0.0,16.3718814849854,-0.0928479954600334,1.0295535326004,7.34388542175293,0.0,0.25,0.0,1.53261888027191,6.01171875,-0.105688974261284,0.785712778568268,5.27759647369385,10.0,0.0,0.0,0.0,4.07032012939453,3.27662110328674,0.0800458118319511,,1788.92126464844,2.46805334091187,2.65470051765442,,2.62091851234436,2118.89111328125,0.043412908911705,0.0,1.85684418678284,744.0,3077.27563476562,0.788515388965607,1.51036298274994,106.0,3252.53540039062,5.67183017730713,0.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,163.687026977539,1.54151904582977,0.0,1.48079812526703,0.0,0.265360414981842,2.37841415405273,0.0,0.0,0.147634759545326,81.0,0.0,10.0,0.0,0.0991049334406853,0.0,106.080001831055,0.0,1.0,0.0,102.690002441406,5.0663857460022,14.1233472824097,2.14214968681335,12.0451154708862,0.0,1.32277643680573,15.0133867263794,0.0,3.0,0.0,0.643270075321198,8.14626407623291,13.1006908416748,0.199653878808022,4.57458591461182,0.0,11.8469696044922,0.0,0.157858401536942,0.0682109594345093,3.99236512184143,0.0,0.333333343267441,0.0,1.0,10.0,-0.0916610360145569,0.00745355989784002,2.45854473114014,0.81649661064148,0.0,0.0,0.0,4.76033067703247,0.103301033377647,0.0,1.37824678421021,0.0,0.5,0.0,0.0,0.560840666294098,4.48000001907349,-0.145895257592201,0.0,273.602447509766,0.193169504404068,0.879652798175812,0.0,0.19245009124279,281.453369140625,0.080022431910038,1.0,0.0,130.0,319.592895507812,0.025000000372529,0.16666667163372,40.0,262.471405029297,1.41222512722015,1.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1573.30212402344,3.71874499320984,3.0,4.52124500274658,0.0,1.15266513824463,0.63245552778244,21.8486289978027,7.0,1.40609633922577,638.0,0.0,33.0,13.3651676177979,1.45897471904755,0.0,1752.05004882812,0.102622978389263,0.0,0.0958543494343758,51.3800010681152,13.696403503418,27.3564777374268,8.39325332641602,28.2433586120605,2.0,6.05024814605713,37.5172233581543,5.0,1.0,0.0,4.38994264602661,16.777811050415,36.5169448852539,2.9847207069397,11.7203464508057,0.0,28.5751724243164,8.0,0.433755367994308,2.08001637458801,10.1070346832275,0.268728733062744,0.333333343267441,0.0,2.0,18.7810649871826,-0.216624513268471,1.14152884483337,8.34499740600586,0.0,0.297409504652023,0.0,1.28489828109741,9.62975788116455,-0.0241902191191912,0.729446649551392,6.37298536300659,9.0,0.0,0.0,2.0,5.10615491867065,5.7619047164917,0.0597036592662334,0.0,1432.98376464844,0.546148478984833,1.22850155830383,0.0,3.22738575935364,1618.84606933594,-0.114233329892159,0.0,2.10308742523193,1669.0,2092.19262695312,0.0529237762093544,0.201184466481209,120.0,2001.04028320312,2.80429005622864,1.0
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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%29,14.9287261962891,0.288675129413605,3.0,0.0,0.0,0.199156388640404,2.17434787750244,0.543690204620361,2.0,0.0577350258827209,273.0,0.0,28.0,4.65844440460205,0.0,0.0,814.099975585938,0.0,1.0,0.0,32.6699981689453,4.00978231430054,29.1966075897217,1.85312235355377,27.7730960845947,2.0,1.05552649497986,42.1345748901367,2.0,2.0,0.0,0.597033798694611,4.99156379699707,45.3662796020508,0.0577350258827209,2.80806040763855,0.0,39.8300857543945,1.0,0.532035827636719,0.0,1.92166829109192,0.0,0.333333343267441,0.0,1.0,13.9591836929321,-0.372045367956161,0.0,1.39384686946869,0.0,0.0,0.685006737709045,4.50879764556885,5.78000020980835,0.141140714287758,0.0,0.288675129413605,1.0,1.34123075008392,0.0,0.0,0.0,2.74122548103333,-0.0619625598192215,0.0,155.774703979492,0.141421362757683,0.288675129413605,0.0,0.0,141.738693237305,0.0975414738059044,3.0,0.0,676.0,131.109191894531,0.0,0.0,102.0,81.178466796875,0.577350258827209,0.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,119.919326782227,0.594861328601837,1.0,0.492799282073975,0.0,0.179152488708496,0.0,7.73231601715088,0.0,0.174792468547821,60.0,0.0,7.0,3.96540641784668,0.119434997439384,0.0,200.0,0.0320750139653683,0.0,0.0185185186564922,0.0,4.67120838165283,8.0,2.60760712623596,8.0,1.0,1.6148077249527,9.0,0.0,0.0,0.0,1.03527474403381,5.81999111175537,7.0,0.589121699333191,3.9318516254425,0.0,3.0,5.0,0.0,0.335167527198792,2.91228413581848,0.102062076330185,0.0,0.0,0.0,6.125,0.0,0.0823979601264,2.30209517478943,0.0,0.0721687823534012,2.00414514541626,0.0,3.11111116409302,0.0,0.0261891391128302,1.59538793563843,6.0,0.5,0.0,0.0,1.10517168045044,1.79999995231628,0.0,0.0,387.989349365234,0.096225045621395,0.20412415266037,0.0,0.348461717367172,404.009490966797,0.0,0.0,0.144337564706802,64.0,453.287109375,0.0,0.0,34.0,327.250152587891,0.492799282073975,0.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,24.0300006866455,0.0,1.0,0.0,34.1399993896484,2.26371026039124,5.90892601013184,0.8123619556427,4.27311706542969,0.0,0.439683973789215,4.43865299224854,0.0,2.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.087612047791481,0.0,1.73205077648163,0.0,0.0,0.0,0.0,4.0,-0.00135040213353932,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,-0.0424556247889996,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,39.6477241516113,0.0745356008410454,0.577350258827209,0.0,0.0,31.6298027038574,0.0,0.0,0.0,9.0,25.3519535064697,0.0,0.0,12.0,0.0,0.0,0.0
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%29,950.627868652344,3.07844924926758,4.0,3.4332103729248,0.75394743680954,0.638012588024139,0.338061690330505,1.68811810016632,0.0,0.831232190132141,251.0,0.113077633082867,19.0,6.43187379837036,0.710414528846741,0.0,244.080001831055,0.107108667492867,0.0,0.114507332444191,132.679992675781,8.54774475097656,26.3055934906006,4.95305967330933,23.2737045288086,0.0,3.49143624305725,33.297119140625,2.0,2.0,1.0,2.43306875228882,11.5436058044434,26.7674541473389,1.69454097747803,7.70270872116089,0.235702261328697,27.6612510681152,3.0,0.50411731004715,0.873986423015594,6.80506134033203,0.287457466125488,0.0,0.0,0.0,12.4567470550537,-0.326386094093323,0.527350664138794,5.40193462371826,0.0,0.474854648113251,0.0,2.52506470680237,5.55765581130981,0.0941291823983192,0.27908980846405,4.29859685897827,0.0,0.0,0.0,4.0,2.8039402961731,3.02972650527954,0.015651723369956,0.0,883.160827636719,0.335922211408615,1.03745746612549,0.0,2.17042803764343,1021.52349853516,-0.0442486554384232,0.0,1.28603947162628,473.0,1378.6884765625,0.0239986199885607,0.25,80.0,1044.98400878906,2.32489705085754,0.0
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,109.019996643066,0.0,1.0,0.0,38.0499992370605,2.7844569683075,4.71997594833374,1.34933531284332,3.52617335319519,0.0,0.557677507400513,2.33237051963806,2.0,0.0,0.0,0.20412415266037,3.41421365737915,1.16618525981903,0.0,1.91421353816986,0.0,0.0,0.0,0.0258971359580755,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.0077446112409234,0.0,0.5,0.0,0.0,1.0,0.0,3.0,-0.00475293956696987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,-0.000451017724117264,0.0,98.1918869018555,0.0,0.0,0.0,0.0,77.1634368896484,0.0,1.0,0.0,10.0,48.205078125,0.0,0.0,10.0,20.1300659179688,0.0,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,178.294006347656,1.55802857875824,3.0,2.07593297958374,0.0,0.571411728858948,0.0,1.65096366405487,0.0,0.458181768655777,67.0,0.0,10.0,5.85380077362061,0.517970085144043,0.0,184.029998779297,0.0240562614053488,0.0,0.0550550147891045,52.0400009155273,5.5206446647644,17.4327297210693,2.88233089447021,11.2841081619263,0.0,2.18815040588379,16.5682163238525,0.0,0.0,0.0,1.3642612695694,6.85337114334106,17.0104885101318,0.679777145385742,4.19837713241577,0.0,6.64409589767456,3.0,0.0609119385480881,0.447884202003479,3.87279200553894,0.0680413842201233,0.0,0.0,0.0,7.11111116409302,-0.0117154391482472,0.123998917639256,2.86036610603333,0.0,0.20412415266037,0.0,1.65096366405487,2.72222232818604,-0.0168144591152668,0.0157485194504261,1.81676292419434,6.0,0.0,0.0,0.0,1.33160018920898,1.70414197444916,-0.00374627718701959,1.0,498.368713378906,0.343221783638,0.760079681873322,0.0,0.504473328590393,541.586669921875,-0.010968217626214,0.0,0.0680413842201233,84.0,677.832336425781,0.0545544736087322,0.16666667163372,42.0,513.872619628906,1.47827804088593,0.0
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,467.279357910156,0.654647946357727,0.0,0.696923434734344,0.0,0.179558381438255,0.0,2.99395751953125,5.0,0.250215739011765,129.0,0.0,11.0,2.80488777160645,0.230193644762039,0.0,352.059997558594,0.0,0.0,0.0,27.6900005340576,8.73930931091309,37.4616661071777,4.9009256362915,18.8477649688721,0.0,2.51223731040955,21.124324798584,2.0,0.0,0.0,1.495081782341,9.23420429229736,19.0683345794678,0.941751778125763,5.84606504440308,0.0,20.9097862243652,0.0,0.694509625434875,0.543282866477966,3.93915748596191,0.0,0.0,0.0,0.0,12.0,-0.488427400588989,0.255511283874512,2.62877511978149,0.0,0.0,0.0,0.0,9.09090900421143,0.067335419356823,0.142036244273186,1.82685959339142,0.0,0.0,0.0,1.0,1.2742737531662,7.43801641464233,0.230953961610794,3.0,508.957275390625,0.117851130664349,0.20412415266037,3.0,0.68454122543335,500.190856933594,-0.245941653847694,0.0,0.348461717367172,238.0,510.253051757812,0.0,0.0,44.0,502.404876708984,0.433012694120407,0.0
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,348.459045410156,1.38447082042694,2.0,1.6854807138443,0.0,0.358292639255524,0.0,3.30192732810974,0.0,0.347525507211685,115.0,0.0,11.0,6.29469060897827,0.360471665859222,0.0,331.029998779297,0.0277777779847383,1.0,0.0416666679084301,56.1100006103516,6.25661468505859,12.4944448471069,3.29497408866882,11.8306474685669,0.0,2.33963227272034,15.7992906570435,1.0,0.0,1.0,1.31430613994598,8.26758480072021,11.8306474685669,0.773613035678864,5.18154048919678,0.0,9.16273975372314,4.0,0.139927044510841,0.514938712120056,4.75544691085815,0.0833333358168602,0.0,0.0,0.0,9.09090900421143,-0.117422834038734,0.188523501157761,2.94016623497009,0.0,0.142258897423744,1.63299322128296,0.965489387512207,4.13265323638916,0.0606911815702915,0.0761425420641899,2.23148417472839,5.0,1.04004192352295,0.0,0.0,1.74555850028992,3.26530623435974,-0.00768641661852598,0.0,536.6259765625,0.305901706218719,0.901047587394714,0.0,0.788991153240204,577.956237792969,-0.00368866696953773,1.0,0.532657027244568,166.0,707.177551269531,0.0,0.0,50.0,559.677734375,1.05047678947449,1.0
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%2C1H3,847.443725585938,2.53965830802917,4.0,3.10130476951599,0.0,0.519709348678589,0.0,8.36953830718994,0.0,0.570058226585388,282.0,0.0,22.0,9.66111278533936,0.545248508453369,0.0,689.039978027344,0.0561312772333622,1.0,0.0488124862313271,59.9700012207031,9.49882793426514,18.8544330596924,5.19697856903076,19.5227279663086,0.0,3.4618022441864,24.9936656951904,0.0,0.0,0.0,2.25419449806213,12.0875759124756,24.8795032501221,1.37216150760651,8.29202461242676,0.0,18.2150402069092,8.0,0.239372387528419,0.859252214431763,6.90607595443726,0.170103460550308,0.0,0.0,0.0,13.4320983886719,-0.0838342383503914,0.325603753328323,5.70336294174194,0.0,0.236435204744339,1.23449110984802,2.10257887840271,6.80529308319092,-0.0622194483876228,0.1608045399189,4.29105091094971,12.0,1.11104762554169,0.0,0.0,3.38411498069763,4.0,-0.00147466454654932,0.0,916.188659667969,0.291330099105835,0.810617208480835,1.0,1.85076665878296,1018.98681640625,0.0137823270633817,0.0,1.1806515455246,580.0,1294.36608886719,0.0196418557316065,0.117851130664349,82.0,1185.32141113281,1.88694846630096,0.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,22.8639373779297,0.0,0.0,0.0,0.0,0.0,0.0,0.5,2.0,0.0,24.0,0.0,2.0,0.0,0.0,0.0,44.0299987792969,0.0,0.0,0.0,9.22999954223633,4.09024858474731,21.1999759674072,2.18091773986816,8.56765842437744,0.0,0.858777821063995,8.86397171020508,0.0,0.0,0.0,0.462910056114197,4.12132024765015,5.90347480773926,0.262445330619812,2.41421365737915,0.0,8.71275329589844,0.0,0.28129854798317,0.0,1.35355341434479,0.0,0.0,0.0,0.0,5.0,-0.241093024611473,0.0,0.70710676908493,0.0,0.0,0.0,0.0,4.0,0.153912678360939,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,4.0,-0.0687064453959465,2.0,156.442977905273,0.0,0.0,1.0,0.0,131.628326416016,0.0152375204488635,0.0,0.0,20.0,94.4086608886719,0.0,0.0,14.0,58.8737564086914,0.0,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,253.048461914062,1.33925569057465,1.0,1.37377345561981,0.0,0.260300755500793,0.0,3.30192732810974,0.0,0.250304788351059,90.0,0.0,11.0,4.29827976226807,0.180872112512589,0.0,199.039993286133,0.0248451996594667,0.0,0.0124225998297334,68.0100021362305,5.24221324920654,11.8544330596924,2.75321388244629,11.1906356811523,3.0,1.70935046672821,13.5502986907959,0.0,1.0,0.0,1.07360363006592,7.39734125137329,12.8823909759521,0.586622178554535,4.8425350189209,0.0,8.49511051177979,4.0,0.230345711112022,0.307913690805435,3.78362226486206,0.102062076330185,0.0,0.0,0.0,8.10000038146973,-0.109142914414406,0.0854465588927269,3.09851837158203,0.0,0.0589255653321743,0.0,1.0,4.0,0.0139139862731099,0.034988209605217,2.03653573989868,2.0,0.0,0.0,0.0,1.41711032390594,2.28571438789368,0.0307378731667995,0.0,429.152160644531,0.134364366531372,0.402368932962418,0.0,0.569035589694977,460.870361328125,-0.128197506070137,1.0,0.319035589694977,121.0,546.823059082031,0.0170103460550308,0.117851130664349,44.0,455.392456054688,1.08925569057465,1.0
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%2C1-3H3,3506.79736328125,5.04136896133423,4.0,7.260573387146,0.0,1.40484130382538,0.0,28.786205291748,3.0,1.96607422828674,644.0,0.0,41.0,29.4478054046631,2.39179992675781,0.0,2725.02001953125,0.0919278040528297,3.0,0.0573041327297688,12.4700002670288,17.0596866607666,29.1344566345215,9.9068489074707,31.1627388000488,0.0,7.11527252197266,40.1624603271484,3.0,0.0,0.0,4.7902660369873,19.7693748474121,42.2176513671875,3.34842014312744,13.6858720779419,0.0,44.1624603271484,14.0,0.246040821075439,2.30556273460388,11.5511894226074,0.287457466125488,0.0,0.454280138015747,1.0,22.6800003051758,-0.140002518892288,1.23510336875916,9.24487113952637,0.0,0.22488921880722,6.99716281890869,6.53404712677002,12.0,-0.0517990402877331,0.767329394817352,7.76180648803711,15.0,2.81658959388733,0.0,1.0,6.39319515228271,6.76000022888184,0.134300261735916,0.0,2078.65356445312,0.78515750169754,1.35956633090973,1.0,4.03773736953735,2396.72265625,-0.0798024237155914,0.0,3.02909231185913,2141.0,3232.0029296875,0.0932265371084213,0.224513411521912,138.0,3515.61865234375,2.9704258441925,2.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.5,0.0,0.0,0.0,6.56038331985474,0.0,0.0,0.0,2.47959184646606,34.0,0.0,9.0,0.0,0.0,0.0,7.05999994277954,0.0,0.0,0.0,0.0,7.80336046218872,54.2765197753906,3.65168023109436,18.7104244232178,0.0,5.55798292160034,69.986946105957,2.0,0.0,0.0,2.89285707473755,7.0,78.4147796630859,0.0,3.25,0.0,0.0,0.0,0.292480915784836,0.0,4.5,0.0,0.0,0.0,0.0,8.0,-0.109680347144604,0.0,2.25,0.0,0.0,0.0,0.0,1.75,-0.146240457892418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.109680347144604,6.0,708.911071777344,3.38643431663513,2.5,0.0,0.0,771.783020019531,0.0,0.0,0.0,58.0,998.993408203125,3.7193877696991,2.25,38.0,581.665893554688,4.5,0.0
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%29,1036.8095703125,3.05008983612061,2.0,3.25661945343018,0.0,0.784009456634521,0.288675129413605,4.25141477584839,1.0,0.959335803985596,252.0,0.079056940972805,21.0,9.28654956817627,0.891325294971466,0.0,601.070007324219,0.106834717094898,0.0,0.114541046321392,125.0,8.89976978302002,25.1166439056396,5.25416564941406,22.4712314605713,0.0,3.84432291984558,31.5262813568115,1.0,2.0,0.0,2.77505731582642,11.5436058044434,27.4687175750732,1.85767018795013,7.70270872116089,0.117851130664349,22.6650505065918,4.0,0.174915611743927,1.09794175624847,6.76628255844116,0.234708055853844,0.0,0.0,0.0,12.4567470550537,-0.098772220313549,0.638539612293243,5.58511114120483,0.111111111938953,0.323895931243896,0.0,2.18224716186523,5.55765581130981,0.037061370909214,0.343377232551575,4.19562721252441,5.0,0.0,0.0,1.0,2.9540581703186,3.02972650527954,-0.0191033855080605,0.0,1015.02001953125,0.396617084741592,1.03745746612549,0.0,2.15935635566711,1167.0078125,0.00737108942121267,2.0,1.43055689334869,472.0,1560.53942871094,0.0339391753077507,0.25,80.0,1306.734375,2.42793583869934,0.0
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1076.45288085938,3.48781371116638,6.0,4.9586329460144,0.0,0.936467051506042,0.0,5.46963167190552,0.0,0.945904433727264,230.0,0.0,24.0,15.0080585479736,1.09223628044128,0.0,721.039978027344,0.0481125228106976,0.0,0.0796118155121803,104.080001831055,8.77350234985352,17.4399528503418,4.88076829910278,17.6647415161133,0.0,3.6873927116394,25.3294811248779,0.0,0.0,0.0,2.50690865516663,11.7067422866821,26.0494575500488,1.50863575935364,7.57538747787476,0.0,16.9971122741699,6.0,0.0679397881031036,1.04163086414337,7.05539989471436,0.136082768440247,0.0,0.0,0.0,12.4567470550537,-0.0140925543382764,0.531730711460114,5.94414329528809,0.0,0.350732952356339,0.0,5.26933193206787,5.10416650772095,-0.0334786921739578,0.264090657234192,4.03467750549316,10.0,0.0,0.0,0.0,3.39886808395386,2.83111119270325,0.0145832905545831,0.0,1051.61157226562,0.5,1.27614235877991,0.0,2.18593811988831,1207.34753417969,0.00270501663908362,0.0,1.32471287250519,440.0,1646.71838378906,0.0833333358168602,0.416666656732559,82.0,1566.87707519531,3.11453151702881,0.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,4.80909824371338,62.6835975646973,2.4432008266449,12.5561504364014,0.0,3.31373596191406,47.9866561889648,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.129209727048874,0.0,1.73205077648163,0.0,0.0,0.0,0.0,4.0,-0.09635528922081,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.031750425696373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,2.0,228.361831665039,1.4578629732132,0.577350258827209,0.0,0.0,194.132553100586,0.0,0.0,0.0,9.0,135.155410766602,0.0,0.0,12.0,0.0,0.0,0.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,316.810821533203,2.22699189186096,2.0,2.58764219284058,0.5,0.347062289714813,0.0,3.96540641784668,0.0,0.409329682588577,89.0,0.0,14.0,4.29827976226807,0.345112711191177,0.0,214.039993286133,0.0277777779847383,1.0,0.0237628296017647,43.3699989318848,5.98135948181152,13.6833953857422,3.02847790718079,12.9373016357422,0.0,1.92895865440369,16.4352073669434,0.0,2.0,0.0,1.28186655044556,8.26758480072021,16.8783874511719,0.780607521533966,5.25321865081787,0.0,14.5417680740356,4.0,0.21725906431675,0.431488394737244,4.36065673828125,0.0833333358168602,0.0,0.0,0.0,9.09090900421143,-0.0755610838532448,0.127702206373215,3.34855341911316,0.0,0.107038088142872,1.01626551151276,1.0,4.13265323638916,-0.0506919026374817,0.0480379872024059,2.62088251113892,6.0,0.81649661064148,0.0,0.0,1.79927670955658,2.21453285217285,-0.027259599417448,0.0,433.404205322266,0.160743087530136,0.636082768440247,1.0,0.702221035957336,477.553131103516,0.091019794344902,0.0,0.34432190656662,150.0,597.202575683594,0.0259728021919727,0.20412415266037,50.0,534.106994628906,1.48758697509766,0.0
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,171.696548461914,1.40829122066498,2.0,1.30473780632019,0.0,0.291233360767365,0.0,3.96540641784668,0.0,0.317625373601913,67.0,0.0,10.0,4.29827976226807,0.233439296483994,0.0,252.020004272461,0.0277777779847383,1.0,0.027377737686038,35.25,5.29499959945679,10.1344566345215,2.72839784622192,9.8303689956665,0.0,1.74195027351379,11.9965543746948,0.0,0.0,0.0,1.13892531394958,6.69023466110229,11.5500202178955,0.666426181793213,4.3425350189209,0.0,5.66446256637573,4.0,0.170042678713799,0.342146188020706,3.43006896972656,0.0833333358168602,0.0,0.0,0.0,7.11111116409302,-0.089079923927784,0.0970777943730354,2.81349611282349,0.0,0.142258897423744,1.01626551151276,1.0,3.23966932296753,-0.0266305580735207,0.0292277447879314,1.99955224990845,6.0,0.81649661064148,0.0,0.0,1.20977282524109,1.70414197444916,0.0456021428108215,0.0,405.733917236328,0.142258897423744,0.402368932962418,1.0,0.469913214445114,434.580871582031,-0.0151315554976463,0.0,0.176776692271233,86.0,524.978576660156,0.0196418557316065,0.117851130664349,40.0,423.533020019531,1.06903564929962,0.0
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,307.674743652344,1.58155786991119,2.0,1.48758697509766,0.0,0.364555716514587,0.0,3.30192732810974,0.0,0.320082038640976,113.0,0.0,13.0,7.06555128097534,0.260942578315735,0.0,251.039993286133,0.0277777779847383,0.0,0.0277777779847383,75.3499984741211,5.74221324920654,13.2689142227173,3.0377733707428,12.190357208252,1.0,2.02684044837952,15.9372091293335,0.0,1.0,1.0,1.29851746559143,8.26758480072021,14.9931087493896,0.709029912948608,5.23638200759888,0.0,9.82692337036133,4.0,0.209689497947693,0.423959404230118,4.43307065963745,0.0833333358168602,0.0,0.0,0.0,9.09090900421143,-0.110353417694569,0.184192270040512,3.41157078742981,0.0,0.107038088142872,0.0,1.31037068367004,4.13265323638916,0.0144127625972033,0.0603795535862446,2.26314687728882,5.0,0.0,0.0,0.0,1.55943465232849,2.5,0.00728851510211825,0.0,500.452545166016,0.212310209870338,0.70412415266037,0.0,1.06115663051605,546.307800292969,0.00552301481366158,1.0,0.582466721534729,162.0,676.005126953125,0.0152145158499479,0.16666667163372,50.0,573.9990234375,1.53323936462402,1.0
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,5.03557348251343,35.8510131835938,2.26778674125671,11.8069496154785,0.0,3.85714292526245,52.2765197753906,0.0,0.0,0.0,0.0,4.5,0.0,0.0,2.0,0.0,0.0,0.0,0.175556600093842,0.0,3.0,0.0,0.0,0.0,0.0,5.0,-0.140445277094841,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0526669770479202,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,4.0,300.538757324219,2.91572594642639,2.0,0.0,0.0,288.931091308594,0.0,0.0,0.0,16.0,287.442962646484,0.0,0.0,20.0,0.0,0.0,0.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,4.0,0.0,36.0,0.0,3.0,0.0,0.0,0.0,166.020004272461,0.0416666679084301,0.0,0.0,18.4599990844727,3.6449236869812,7.54893827438354,2.15470051765442,7.32836771011353,0.0,1.22474491596222,7.32836771011353,4.0,0.0,0.0,0.744016945362091,4.24264049530029,3.77446913719177,0.439826399087906,3.0,0.0,0.0,0.0,0.363465756177902,0.25,2.12132024765015,0.125,0.0,0.0,0.0,4.16666650772095,-0.181732878088951,0.0,1.5,0.0,0.0,0.0,0.0,2.22222232818604,-0.181732878088951,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.75,1.33333337306976,0.181732878088951,0.0,169.214233398438,0.0,0.0,2.0,0.0,169.141845703125,0.0,0.0,0.0,27.0,169.141845703125,0.0,0.0,24.0,84.6071166992188,0.0,0.0
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%2C1H3,2203.03784179688,4.71232175827026,4.0,6.54292392730713,0.961124539375305,0.95694124698639,0.0,12.6179504394531,6.0,1.20248794555664,394.0,0.0,35.0,19.1938896179199,1.29132580757141,0.0,1610.05004882812,0.020833333954215,1.0,0.0410786978900433,,13.2485637664795,26.8723449707031,7.9229507446289,25.9925518035889,1.0,5.86755847930908,36.0953903198242,1.0,2.0,2.0,3.8482723236084,16.8196258544922,39.317195892334,2.60223650932312,10.9692344665527,0.0,43.0879402160645,2.0,0.50238025188446,1.63662099838257,9.87381267547607,0.0555555559694767,0.0,0.0,0.0,19.3263893127441,-0.221480742096901,1.02842080593109,7.36281681060791,0.0,0.182469829916954,1.96161246299744,6.85050106048584,9.474609375,0.0566688515245914,0.607528865337372,6.05602502822876,7.0,1.85735380649567,0.0,7.0,4.41576480865479,6.09418296813965,-0.0251564923673868,0.0,1420.90490722656,0.593818306922913,1.60959541797638,1.0,3.05402445793152,1596.63195800781,-0.237091109156609,0.0,2.03116941452026,1150.0,2070.67895507812,0.0514953620731831,0.248005643486977,112.0,2223.32202148438,2.97902989387512,2.0
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1185.3466796875,3.48781371116638,6.0,4.9586329460144,0.0,1.29506874084473,0.0,5.46963167190552,0.0,1.27869057655334,230.0,0.0,24.0,15.0080585479736,1.53364551067352,0.0,489.040008544922,0.0481125228106976,0.0,0.106388509273529,52.0400009155273,9.88658905029297,32.1454849243164,5.43731164932251,21.2358455657959,0.0,4.28698444366455,32.4716911315918,0.0,0.0,0.0,2.98888921737671,11.7067422866821,37.3562355041504,1.7744802236557,7.57538747787476,0.0,24.1393203735352,6.0,0.0893483683466911,1.23432004451752,7.05539989471436,0.136082768440247,0.0,0.0,0.0,12.4567470550537,-0.0188184101134539,0.65843939781189,5.94414329528809,0.0,0.350732952356339,0.0,5.26933193206787,5.10416650772095,-0.0431985817849636,0.351151168346405,4.03467750549316,10.0,0.0,0.0,0.0,3.39886808395386,2.83111119270325,0.0187403708696365,2.0,1160.93017578125,0.660660147666931,1.27614235877991,0.0,2.18593811988831,1333.83264160156,0.00408648420125246,0.0,1.32471287250519,440.0,1811.68762207031,0.136886715888977,0.416666656732559,82.0,1717.30029296875,3.11453151702881,0.0
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1265.52514648438,4.39823865890503,0.0,6.58242130279541,0.0,1.55711317062378,1.0,3.50243234634399,5.0,2.4375958442688,179.0,0.0430331490933895,24.0,9.28120708465576,3.32194495201111,1.0,1159.0400390625,0.20159113407135,1.0,0.365496009588242,53.7000007629395,9.29214859008789,16.4399528503418,6.112717628479,18.3294811248779,1.0,5.18173933029175,27.5756320953369,4.0,0.0,0.0,4.12279510498047,10.4138488769531,26.5203971862793,3.3086109161377,7.25402021408081,0.078567422926426,19.3570995330811,0.0,0.229020684957504,2.57244825363159,6.81375741958618,0.348110347986221,0.0,0.0,1.0,10.1730108261108,-0.166849657893181,1.60819208621979,5.91291666030884,0.25,0.713029801845551,1.34123075008392,4.32963848114014,3.78559994697571,0.0874186158180237,1.0239018201828,5.11854648590088,0.0,1.74706780910492,0.0,5.0,4.41153478622437,1.6457142829895,-0.0502743944525719,0.0,1100.97204589844,0.696422219276428,1.09929239749908,0.0,3.02995777130127,1327.65844726562,0.00845868326723576,2.0,2.10218954086304,327.0,1949.24035644531,0.139915004372597,0.275377541780472,84.0,1782.12927246094,2.64564681053162,1.0
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,2865.00317382812,6.39748668670654,0.0,10.0420055389404,0.0,1.53096485137939,0.0,21.8347644805908,0.0,2.2973108291626,424.0,0.0,41.0,33.9523429870605,3.02507972717285,0.0,1138.0,0.118055552244186,0.0,0.20096743106842,0.0,12.0829038619995,22.0,7.63076829910278,26.0,0.0,5.8678765296936,38.0,0.0,0.0,0.0,4.60851097106934,14.5182971954346,41.0,3.50982856750488,10.8989791870117,0.0,34.0,14.0,0.0,2.68677544593811,9.89075660705566,0.333333343267441,0.0,0.0,0.0,14.3520708084106,0.0,1.63824319839478,9.21295356750488,0.0,0.671063303947449,0.0,10.8080863952637,5.81717443466187,0.0,1.10563778877258,8.31940746307373,14.0,0.0,0.0,0.0,7.57893037796021,2.42346930503845,0.0,0.0,1842.15393066406,0.622008442878723,1.21099770069122,0.0,5.48903322219849,2262.54956054688,0.0,0.0,4.40065336227417,971.0,3371.4052734375,0.137891709804535,0.383276641368866,128.0,3563.28051757812,3.57441663742065,0.0
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,5.6391658782959,98.2289352416992,2.92244052886963,16.2570877075195,0.0,4.79835081100464,83.5319900512695,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.113729648292065,0.0,1.73205077648163,0.0,0.0,0.0,0.0,4.0,-0.084744393825531,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0278795715421438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,284.861633300781,2.5250928401947,0.577350258827209,0.0,0.0,242.417053222656,0.0,0.0,0.0,9.0,168.016525268555,0.0,0.0,12.0,0.0,0.0,0.0
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,1853.97216796875,7.07157707214355,6.0,11.0662279129028,0.0,1.15068924427032,0.0,4.81319952011108,0.0,1.68299055099487,224.0,0.0,35.0,16.0331611633301,2.10549235343933,0.0,478.040008544922,0.0637375190854073,0.0,0.116054050624371,74.5999984741211,9.17502498626709,21.0978755950928,5.34349584579468,21.3283672332764,0.0,4.05764627456665,32.6567344665527,0.0,2.0,2.0,3.02830338478088,12.861442565918,39.6492881774902,2.20604062080383,8.6090612411499,0.0,38.8624114990234,6.0,0.366812855005264,1.50037264823914,8.01701831817627,0.17311979830265,0.0,0.0,0.0,13.0050001144409,-0.0878835543990135,0.82978481054306,7.26169109344482,0.0,0.462436646223068,0.0,14.3172817230225,4.83555555343628,0.021934911608696,0.478003054857254,6.58201360702515,10.0,0.0,0.0,0.0,5.23861265182495,1.98347103595734,-0.104478187859058,0.0,1189.06872558594,0.500499069690704,1.35069239139557,0.0,3.45582246780396,1456.04833984375,-0.156254231929779,0.0,2.42318892478943,512.0,2170.16137695312,0.123337551951408,0.533291578292847,100.0,2336.44018554688,3.76783084869385,2.0
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,33.8700866699219,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,38.0,0.0,3.0,0.0,0.0,0.0,51.0400009155273,0.0,0.0,0.0,65.1800003051758,2.94355487823486,8.26891422271729,1.23279559612274,6.35654258728027,0.0,0.461880207061768,5.43930244445801,0.0,0.0,2.0,0.169946223497391,4.8284273147583,4.10693216323853,0.0596284791827202,2.91421365737915,0.0,2.66418385505676,0.0,0.233150854706764,0.0133333336561918,1.70710682868958,0.0,0.0,0.0,0.0,6.0,-0.140805423259735,0.0,0.95710676908493,0.0,0.0,0.0,0.0,5.0,-0.0260395612567663,0.0,0.5,0.0,0.0,0.0,0.0,0.25,5.33333349227905,0.114162385463715,0.0,120.79940032959,0.0,0.0,0.0,0.0,106.382423400879,-0.0905358642339706,0.0,0.0,35.0,83.7383422851562,0.0,0.0,18.0,58.4049873352051,0.0,0.0
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%2C1-4H3,1593.89318847656,4.27267599105835,4.0,4.8503532409668,0.0,1.4901270866394,0.0,8.69190216064453,0.0,1.38528668880463,377.0,0.0,30.0,15.6241292953491,1.30079197883606,0.0,1384.03002929688,0.0555555559694767,4.0,0.0526229776442051,30.3299999237061,12.5132293701172,21.079963684082,6.62880229949951,22.1632976531982,0.0,5.25760221481323,29.9971122741699,0.0,0.0,0.0,3.34475517272949,14.6983060836792,31.3294811248779,2.01914501190186,9.48607063293457,0.0,24.9971122741699,8.0,0.196440890431404,1.24741947650909,8.69686985015869,0.16666667163372,0.100000001490116,0.908560276031494,2.0,16.3718814849854,-0.121314816176891,0.748991012573242,7.00575113296509,0.333333343267441,0.19245009124279,5.90230369567871,3.34162521362305,7.31985712051392,0.0172865353524685,0.458151817321777,5.05976009368896,11.0,3.77033662796021,0.0,0.0,3.68780708312988,4.25,0.0107605876401067,0.0,1349.19128417969,0.8254514336586,1.52578341960907,0.0,2.66021800041199,1531.79089355469,-0.00618466874584556,0.0,2.01539397239685,899.0,2054.35205078125,0.19073785841465,0.52578341960907,100.0,2036.25830078125,3.62239933013916,1.0
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%29,530.594482421875,1.62162148952484,2.0,1.81219387054443,0.142857149243355,0.300014048814774,0.0,4.25141477584839,1.0,0.388213247060776,171.0,0.0,14.0,6.74402570724487,0.347315818071365,0.0,520.030029296875,0.0277777779847383,2.0,0.0237628296017647,41.8199996948242,7.81918334960938,14.9089260101318,4.19209384918213,14.3286466598511,1.0,2.58593082427979,18.3803901672363,3.0,0.0,1.0,1.43862783908844,9.6817979812622,15.3286466598511,0.970399975776672,6.21954536437988,0.0,13.1624612808228,4.0,0.27417328953743,0.568886876106262,5.30497550964355,0.0833333358168602,0.0,0.111111111938953,0.0,11.0769233703613,-0.143512085080147,0.235598087310791,3.46798777580261,0.0,0.117851130664349,2.45063710212708,0.965489387512207,5.671875,0.00628252327442169,0.141670480370522,2.83077645301819,6.0,1.61887037754059,0.0,0.0,2.06282901763916,4.15224933624268,-0.00526176439598203,0.0,611.956970214844,0.242576986551285,0.81649661064148,1.0,1.10268676280975,656.833068847656,-0.0343243405222893,0.0,0.840018510818481,280.0,801.6083984375,0.0,0.0,58.0,702.356567382812,1.07524120807648,1.0
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%29,1333.04040527344,4.83013200759888,2.0,6.76416397094727,0.0,1.37471485137939,0.0,4.28426074981689,1.0,2.31747794151306,182.0,0.0416666679084301,24.0,10.8581981658936,2.80166482925415,1.0,814.030029296875,0.163430035114288,1.0,0.286269396543503,,8.74855899810791,16.079963684082,5.44919443130493,17.8309268951416,1.0,4.47955465316772,26.6894702911377,1.0,0.0,0.0,3.45891118049622,10.4138488769531,25.3294811248779,2.86462330818176,7.25402021408081,0.078567422926426,21.7170867919922,4.0,0.134582966566086,1.92973959445953,6.83538341522217,0.350916475057602,0.0,0.0,0.0,10.1730108261108,-0.0549320131540298,1.16914987564087,5.74842691421509,0.0,0.691662490367889,1.05421149730682,7.79327058792114,3.78559994697571,0.000202594863367267,0.652275443077087,5.47612047195435,5.0,2.44948983192444,0.0,3.0,4.23943901062012,1.6457142829895,-0.0541762560606003,0.0,1100.22790527344,0.624633312225342,1.10490465164185,0.0,3.06746768951416,1331.48156738281,0.0489830821752548,2.0,2.06396985054016,324.0,1964.38366699219,0.133967250585556,0.247525274753571,84.0,1803.90026855469,2.48997497558594,1.0
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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%29,629.535461425781,2.69782185554504,2.0,2.65268397331238,0.769800364971161,0.427911877632141,0.28571429848671,2.94168281555176,0.0,0.467215806245804,263.0,0.0634834766387939,17.0,6.47436809539795,0.335009455680847,0.0,385.079986572266,0.0665981099009514,0.0,0.0508730337023735,116.099998474121,7.96695804595947,20.5378284454346,4.34862756729126,20.4876003265381,1.0,2.96327424049377,28.8121356964111,1.0,2.0,0.0,1.82003450393677,11.5436058044434,21.0682201385498,1.13094091415405,7.64786720275879,0.235702261328697,16.6572933197021,2.0,0.384612798690796,0.561413705348969,7.04477453231812,0.352559179067612,0.0,0.0,0.0,12.4567470550537,-0.223581165075302,0.282019346952438,5.31117725372314,0.111111111938953,0.385379761457443,0.0,1.67667174339294,5.55765581130981,0.0150659997016191,0.143174961209297,4.03987169265747,5.0,0.0,0.0,0.0,2.62366986274719,3.49519896507263,0.0737346485257149,0.0,710.829162597656,0.292378187179565,1.1969233751297,1.0,1.63940668106079,805.696960449219,-0.0975982919335365,2.0,0.948197484016418,501.0,1052.47607421875,0.00878410506993532,0.16666667163372,80.0,752.099243164062,2.20265746116638,1.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,91.2741775512695,0.760079681873322,2.0,1.13807117938995,0.0,0.329329013824463,0.0,3.30192732810974,0.0,0.259733587503433,58.0,0.0,7.0,5.65685415267944,0.316126346588135,0.0,140.020004272461,0.0277777779847383,0.0,0.0475345477461815,26.0200004577637,5.0206446647644,16.0727424621582,2.67698907852173,10.1179227828979,0.0,1.98798704147339,14.2358455657959,0.0,,,1.12198138237,5.98312759399414,11.2358455657959,0.588768482208252,3.78769373893738,0.0,4.11792278289795,4.0,0.0410009883344173,0.440440118312836,3.3650438785553,0.0833333358168602,0.0,0.0,,6.125,-0.0123502882197499,0.095069095492363,2.30453038215637,0.0,0.16666667163372,0.0,0.333333343267441,2.51999998092651,-0.00201437715440989,0.0,1.4267463684082,6.0,0.0,0.0,0.0,1.30473780632019,1.79999995231628,-0.0010634494246915,,411.37646484375,0.285207271575928,0.577350258827209,,0.333333343267441,436.046875,-0.0180799681693316,0.0,0.0,62.0,513.993774414062,0.0,0.0,36.0,341.955291748047,0.81649661064148,0.0
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%29,2088.92358398438,6.10385227203369,5.0,7.33956098556519,0.503952622413635,1.59498012065887,0.0,4.50480794906616,1.0,2.07565832138062,341.0,0.039283711463213,30.0,11.0896501541138,2.1419529914856,1.0,669.090026855469,0.0486111119389534,0.0,0.0764097943902016,131.009994506836,11.7524185180664,39.4328269958496,6.89382648468018,34.5085258483887,1.0,5.37824773788452,44.8883018493652,2.0,3.0,1.0,3.54459095001221,15.6209554672241,48.3308639526367,2.42661547660828,9.78671264648438,0.144337564706802,50.9665107727051,5.0,0.647244513034821,1.357297539711,9.81699085235596,0.157617628574371,0.0,0.0,0.0,17.3553714752197,-0.251453310251236,0.848384916782379,6.88214731216431,0.0,0.226860836148262,0.0,5.79836463928223,7.05078125,-0.0184305366128683,0.414886564016342,5.63892364501953,0.0,0.0,0.0,8.0,3.65180683135986,4.48753452301025,-0.0321527756750584,1.0,1500.37390136719,0.922211050987244,2.55978560447693,0.0,3.02327489852905,1738.45886230469,0.1481923609972,1.0,1.63835000991821,939.0,2465.10302734375,0.195802465081215,0.641010880470276,108.0,2361.29223632812,3.98825263977051,1.0
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%29,1222.34228515625,3.30553245544434,2.0,4.32414865493774,0.0,0.708948850631714,0.0,5.61419296264648,0.0,0.785671353340149,391.0,0.0,26.0,12.8350505828857,0.817220211029053,0.0,916.049987792969,0.0518340393900871,2.0,0.0709469616413116,74.0500030517578,11.2913408279419,22.6289024353027,6.13155937194824,22.6889133453369,1.0,4.40067672729492,31.04541015625,2.0,1.0,1.0,2.57810139656067,14.5351696014404,29.2115936279297,1.63689124584198,9.5417137145996,0.0,23.8792247772217,4.0,0.322217762470245,1.06548058986664,8.74923896789551,0.151374712586403,0.0,0.0833333358168602,0.0,16.3718814849854,-0.109046876430511,0.456870913505554,6.34143400192261,0.0,0.302046418190002,2.57361125946045,3.53414916992188,7.85204076766968,-0.0912425741553307,0.234230920672417,4.92477178573608,11.0,2.53430151939392,0.0,0.0,4.02929449081421,5.37890625,0.0260024257004261,0.0,1182.14709472656,0.548010885715485,1.50754058361053,0.0,2.28259062767029,1322.13305664062,0.0210224129259586,1.0,1.55467653274536,951.0,1709.84033203125,0.0152145158499479,0.117851130664349,98.0,1574.400390625,2.44462609291077,4.0
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,314.585144042969,0.760310351848602,1.0,0.953232765197754,0.0,0.183492839336395,0.0,6.08364343643188,0.0,0.170000374317169,120.0,0.0,10.0,3.58146524429321,0.166346549987793,0.0,331.029998779297,0.0320750139653683,1.0,0.0160375069826841,44.6199989318848,6.28117847442627,12.4944448471069,3.33150410652161,12.024450302124,1.0,2.13684582710266,14.7164840698242,1.0,0.0,1.0,1.12059366703033,8.10444831848145,11.3843927383423,0.658139884471893,5.2876935005188,0.0,7.83064794540405,5.0,0.113381020724773,0.42172384262085,4.47523307800293,0.102062076330185,0.0,0.0,0.0,9.09090900421143,-0.0412385948002338,0.132371261715889,2.87701010704041,0.0,0.0721687823534012,0.86916434764862,0.333333343267441,4.79289960861206,-0.0293505787849426,0.0579060614109039,2.04485034942627,6.0,1.0,0.0,0.0,1.65869188308716,3.78698229789734,0.0172431971877813,0.0,498.760681152344,0.183333337306976,0.61237245798111,0.0,0.739859580993652,525.131469726562,-0.0010138739598915,1.0,0.421097666025162,174.0,606.927917480469,0.0,0.0,48.0,476.290802001953,0.721687853336334,1.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,76.0479736328125,0.0,0.0,0.0,0.0,0.0,0.0,3.96540641784668,2.0,0.0,38.0,0.0,3.0,0.0,0.0,0.0,91.0199966430664,0.0,0.0,0.0,0.0,4.83670091629028,21.4255065917969,2.7533974647522,8.90347480773926,0.0,1.39722466468811,7.90347480773926,2.0,0.0,0.0,0.701189160346985,4.8284273147583,6.90347480773926,0.377964466810226,2.91421365737915,0.0,5.90347480773926,0.0,0.0981695801019669,0.214285716414452,1.70710682868958,0.0,0.0,0.0,0.0,6.0,-0.0503204874694347,0.0,0.95710676908493,0.0,0.0,0.0,0.0,5.0,-3.27980269503314e-05,0.0,0.5,2.0,0.0,0.0,0.0,0.25,5.33333349227905,0.0264205373823643,2.0,264.469085693359,0.0,0.0,0.0,0.0,232.870346069336,-0.0490519925951958,0.0,0.0,35.0,181.012573242188,0.0,0.0,18.0,128.393676757812,0.0,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,126.101943969727,1.05473780632019,1.0,1.04044008255005,0.0,0.189957499504089,0.0,6.08364343643188,0.0,0.16965363919735,69.0,0.0,9.0,3.04182171821594,0.12663833796978,0.0,124.029998779297,0.0320750139653683,0.0,0.0143443830311298,34.1399993896484,4.65046167373657,10.9089260101318,2.49943876266479,10.2731170654297,0.0,1.59265899658203,12.7710237503052,0.0,,,0.967012107372284,6.69023466110229,10.660737991333,0.549710214138031,4.30453062057495,0.0,6.49455308914185,5.0,0.0571355521678925,0.312413334846497,3.6421070098877,0.102062076330185,0.0,0.0,,7.11111116409302,0.000768145197071135,0.0692608058452606,2.59263896942139,0.0,0.0589255653321743,0.0,0.0,3.23966932296753,-0.0163359250873327,0.0234242789447308,1.80083346366882,6.0,0.0,0.0,0.0,1.25044357776642,2.0,-0.0120759401470423,,326.585784912109,0.111803397536278,0.5,,0.451184451580048,350.343994140625,-0.000895114382728934,,0.235702261328697,88.0,409.316162109375,0.0124225998297334,0.16666667163372,40.0,301.99365234375,1.04044008255005,0.0
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,346.188537597656,2.69851565361023,4.0,3.27736973762512,0.0,0.854016959667206,0.0,0.5,0.0,1.26715743541718,76.0,0.0,13.0,5.11154460906982,1.17672204971313,0.0,79.0400009155273,0.020833333954215,0.0,0.0801852867007256,20.2299995422363,7.00359439849854,33.9127311706543,3.57914757728577,16.1873035430908,0.0,2.9688777923584,26.3746089935303,0.0,,,1.77611458301544,7.72361469268799,31.2385787963867,1.35156226158142,4.60906076431274,0.0,36.3255653381348,2.0,0.150273352861404,0.493614852428436,4.39026069641113,0.0555555559694767,0.0,0.0,,8.10000038146973,-0.0175785459578037,0.306730449199677,3.34344482421875,0.0,0.222222223877907,0.0,3.53277564048767,2.93877553939819,-0.0557856149971485,0.0211288556456566,2.35571956634521,6.0,0.0,0.0,0.0,1.30466866493225,1.75,-0.0263081453740597,,646.325500488281,0.572210788726807,0.952529728412628,,0.69780433177948,719.2841796875,0.000335392367560416,,0.111111111938953,110.0,932.21142578125,0.0731925070285797,0.272165536880493,48.0,777.693481445312,2.00613451004028,0.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.0,24.0,0.0,4.0,0.0,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.0,5.53557348251343,36.8510131835938,2.51778674125671,12.8069496154785,2.0,2.41960763931274,29.2324562072754,0.0,0.0,0.0,1.28571426868439,5.154700756073,34.8510131835938,0.0,2.64273452758789,0.0,0.0,0.0,0.134521722793579,0.0,2.48803377151489,0.0,0.0,0.0,0.0,6.0,-0.0448405742645264,0.0,1.33333337306976,0.0,0.0,0.0,1.0,2.22222232818604,-0.0672608613967896,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0448405742645264,4.0,374.542022705078,0.642857134342194,0.666666686534882,0.0,0.0,360.666381835938,0.0,0.0,0.0,29.0,356.131713867188,0.413265317678452,0.333333343267441,22.0,182.736328125,1.33333337306976,2.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.0,176.009994506836,0.0,3.0,0.0,20.2299995422363,3.94721364974976,5.77446889877319,1.72360682487488,4.33209180831909,0.0,2.17082047462463,6.99627590179443,3.0,0.0,1.0,0.0,4.5,0.0,0.0,2.0,0.0,0.0,0.0,0.0706992447376251,0.0,3.0,0.0,0.0,1.5,0.0,5.0,-0.0160443913191557,0.0,0.0,0.0,0.0,0.0,0.0,1.0,-0.0193052291870117,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,0.0,0.0,154.24462890625,1.17082035541534,2.0,0.0,0.0,141.682571411133,0.0,0.0,0.0,16.0,159.966644287109,0.0,0.0,20.0,0.0,0.0,0.0
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InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.0,0.0,0.0,0.5,0.0833333358168602,0.0,1.0,2.0,0.0,23.0,0.0416666679084301,1.0,1.41421353816986,0.0,0.0,61.0200004577637,0.0,0.0,0.0,26.2999992370605,2.73071002960205,6.54893827438354,1.55047678947449,5.99627590179443,1.0,0.970470190048218,5.43865299224854,1.0,1.0,0.0,0.569235920906067,3.69867062568665,1.33209192752838,0.0833333358168602,2.3938467502594,0.20412415266037,0.0,0.0,0.279180258512497,0.0,2.03607535362244,0.0,0.0,0.0,0.0,3.20000004768372,-0.147235631942749,0.0,1.39384686946869,0.0,0.0,0.0,0.0,1.0,0.0507485680282116,0.0,0.40824830532074,0.0,0.0,0.0,1.0,0.0,0.444444447755814,-0.0431030578911304,0.0,102.42520904541,0.0589255653321743,0.288675129413605,1.0,0.0,106.721130371094,0.0,0.0,0.0,16.0,77.1804733276367,0.0,0.0,22.0,15.5250473022461,0.40824830532074,1.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,3598.466796875,11.5166835784912,0.0,18.1537322998047,1.31556057929993,2.75357437133789,0.333333343267441,0.25,2.0,4.53292608261108,356.0,0.143905058503151,49.0,6.89236164093018,6.02814149856567,1.0,1473.08996582031,0.58327841758728,2.0,0.980404198169708,59.939998626709,13.2510347366333,29.3122978210449,7.63234901428223,30.4879398345947,0.0,6.44536304473877,47.2551765441895,3.0,2.0,1.0,5.30238199234009,17.3863868713379,57.165340423584,4.19048261642456,11.3402767181396,0.206930264830589,56.5798225402832,0.0,0.850003778934479,3.11902236938477,11.0792541503906,1.08718776702881,0.0,0.142857149243355,1.0,17.4156379699707,-0.452351659536362,2.11770963668823,10.0579414367676,0.365148365497589,2.27339005470276,0.854574024677277,16.2191200256348,5.75,0.0671673864126205,1.3911064863205,8.63603973388672,4.0,5.13514757156372,0.63245552778244,3.0,7.38221883773804,2.19809699058533,0.0280036497861147,0.0,1848.38940429688,1.10323464870453,2.37026929855347,2.0,5.94660329818726,2383.8544921875,-0.126031562685966,1.0,4.49699115753174,1115.0,3744.2587890625,0.352926284074783,0.983764111995697,142.0,4093.80590820312,6.40712785720825,7.0
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,1221.47668457031,3.84056162834167,0.0,3.06901097297668,0.0,1.73027491569519,0.0,0.5,1.0,2.7196581363678,178.0,0.0,19.0,2.78708958625793,2.08707451820374,0.0,751.049987792969,0.0,4.0,0.0,45.6100006103516,11.7871513366699,37.6877174377441,6.59575653076172,22.0736923217773,1.0,5.33560943603516,31.4130687713623,5.0,1.0,0.0,3.46485090255737,12.0080718994141,41.7168121337891,2.50234699249268,6.89595317840576,0.0,36.3380279541016,0.0,0.270436882972717,1.01769816875458,6.13343811035156,0.0,0.0,1.88988161087036,1.0,15.0,-0.176664143800735,0.536179959774017,4.00839757919312,0.0,0.0,1.35224676132202,2.06597971916199,7.30246925354004,0.102736130356789,0.455838233232498,3.02791547775269,1.0,5.90230369567871,0.0,2.0,1.06264662742615,5.5844874382019,-0.0442922785878181,2.0,1114.06591796875,0.934191823005676,1.30215513706207,0.0,0.597793281078339,1184.10205078125,-0.0499658472836018,0.0,0.457924485206604,400.0,1424.826171875,0.186338990926743,0.300789654254913,64.0,1404.98803710938,2.33555483818054,2.0
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%29,1917.17565917969,4.24176168441772,3.0,5.58577871322632,0.0,1.56612730026245,0.0,2.64142823219299,2.0,2.05324554443359,372.0,0.0,29.0,10.0409135818481,2.3294997215271,0.0,1180.06994628906,0.0535190440714359,2.0,0.141539007425308,99.0199966430664,13.4622783660889,37.469409942627,8.07812786102295,28.9526023864746,2.0,6.46521902084351,43.2802772521973,4.0,1.0,1.0,4.48858690261841,15.4054126739502,43.0176963806152,3.10524916648865,9.95239734649658,0.0,42.5695838928223,3.0,0.461895674467087,2.03520154953003,9.27861309051514,0.136082768440247,0.0,0.333333343267441,0.0,17.3553714752197,-0.270260214805603,1.23654365539551,6.80193853378296,0.0,0.348461717367172,2.35995244979858,6.06963872909546,8.0222225189209,0.112469278275967,0.73370498418808,5.34840679168701,4.0,3.82938742637634,0.0,1.0,4.09283113479614,5.28979587554932,-0.148052766919136,1.0,1548.83410644531,0.885725677013397,1.69999074935913,0.0,2.72409915924072,1760.39465332031,0.0131403030827641,2.0,1.88826680183411,996.0,2330.14379882812,0.104443646967411,0.232307806611061,104.0,2270.53857421875,2.97171974182129,2.0
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%2C1-3H3,1865.08801269531,4.81978893280029,2.0,6.19167804718018,0.0,1.46302545070648,0.16666667163372,14.7575902938843,2.0,1.75660884380341,296.0,0.0,29.0,8.09352588653564,1.83521401882172,1.0,1469.03002929688,0.0569202154874802,3.0,0.0284601077437401,,12.4130411148071,21.4944458007812,6.88461875915527,22.4951095581055,1.0,5.26598930358887,29.9931087493896,3.0,0.0,0.0,3.40756368637085,14.4244394302368,31.6017646789551,2.13865041732788,9.62684535980225,0.0,30.6572933197021,9.0,0.346744775772095,1.34826695919037,8.46176147460938,0.20412415266037,0.0,0.721124768257141,1.0,16.3718814849854,-0.188120171427727,0.753823935985565,6.5725212097168,0.0,0.102062076330185,6.18994092941284,0.5,7.85204076766968,-0.10517455637455,0.417979627847672,5.15690183639526,9.0,1.44224953651428,1.02598559856415,0.0,3.91883778572083,4.4963264465332,0.245501697063446,0.0,1293.85888671875,0.84426599740982,1.3896895647049,1.0,2.37833142280579,1473.40588378906,-0.151039093732834,0.0,1.67757701873779,805.0,1993.0341796875,0.164501041173935,0.488641947507858,98.0,2063.79077148438,3.11048603057861,0.0
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,117.465454101562,0.594861328601837,1.0,0.492799282073975,0.0,0.254376620054245,0.0,4.94145393371582,1.0,0.237054884433746,60.0,0.0,7.0,3.49413561820984,0.149319648742676,0.0,140.020004272461,0.0248451996594667,0.0,0.0175682101398706,,5.09761476516724,16.0727424621582,2.91575193405151,10.2841081619263,2.0,1.76216542720795,11.2841081619263,1.0,0.0,0.0,1.18570220470428,5.81999111175537,11.2358455657959,0.635264992713928,3.9318516254425,0.0,7.39401006698608,4.0,0.128436282277107,0.346842378377914,2.91228413581848,0.102062076330185,0.0,0.0,0.0,6.125,-0.0649667978286743,0.104142971336842,2.30209517478943,0.0,0.0721687823534012,0.0,0.0,3.11111116409302,0.0126920975744724,0.0398409552872181,1.59538793563843,2.0,0.0,0.0,0.0,1.10517168045044,1.79999995231628,-0.046887319535017,1.0,378.303131103516,0.117851130664349,0.20412415266037,0.0,0.348461717367172,392.944763183594,0.050220463424921,0.0,0.144337564706802,64.0,439.270172119141,0.0,0.0,34.0,318.197357177734,0.492799282073975,0.0
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%29,673.388610839844,2.23134541511536,0.0,2.29900169372559,0.0,0.62237012386322,0.721124768257141,0.16666667163372,1.0,0.679357886314392,190.0,0.079056940972805,15.0,2.22550916671753,0.499705821275711,0.0,347.079986572266,0.0748838111758232,1.0,0.0663094148039818,131.570007324219,8.11455249786377,23.89111328125,4.55452919006348,19.9418907165527,2.0,3.1928083896637,29.7742938995361,2.0,2.0,1.0,2.06448912620544,10.5520420074463,24.4680519104004,1.3185099363327,6.63022899627686,0.117851130664349,22.2126979827881,0.0,0.306486457586288,0.591188848018646,5.8127236366272,0.151374712586403,0.0,0.0,0.0,12.0714282989502,-0.209602192044258,0.329299509525299,4.0417742729187,0.0,0.232307806611061,0.755928933620453,1.19055080413818,5.77777767181396,0.154275611042976,0.137019068002701,3.11289405822754,0.0,0.635903894901276,0.0,0.0,1.78974807262421,3.96000003814697,-0.178969472646713,0.0,745.854064941406,0.382312327623367,0.992799282073975,0.0,1.25572001934052,829.302612304688,0.152727723121643,2.0,0.70243114233017,340.0,1041.14135742188,0.0263523142784834,0.16666667163372,64.0,783.014221191406,1.76964461803436,3.0
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,340.129577636719,2.69851565361023,4.0,3.27736973762512,0.0,0.859530866146088,0.0,0.5,0.0,1.07965326309204,76.0,0.0,13.0,5.11154460906982,1.00505304336548,0.0,166.039993286133,0.020833333954215,0.0,0.0713018178939819,52.0400009155273,6.57718801498413,26.1454830169678,3.36594414710999,14.2358455657959,0.0,2.71262574195862,22.4716911315918,0.0,0.0,0.0,1.726802110672,7.72361469268799,26.3562355041504,1.10784435272217,4.60906076431274,0.0,23.8331432342529,2.0,0.0922358259558678,0.439214527606964,4.39026069641113,0.0555555559694767,0.0,0.0,0.0,8.10000038146973,-0.0105817737057805,0.243420630693436,3.34344482421875,0.0,0.222222223877907,0.0,3.53277564048767,2.93877553939819,-0.0277064293622971,0.0272772368043661,2.35571956634521,6.0,0.0,0.0,0.0,1.30466866493225,1.75,-0.0334263518452644,2.0,641.422668457031,0.495720654726028,0.952529728412628,0.0,0.69780433177948,712.739501953125,0.0158081334084272,0.0,0.111111111938953,110.0,929.595031738281,0.0944911167025566,0.272165536880493,48.0,777.261596679688,2.00613451004028,0.0
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%2C17H2,973.392944335938,2.90577626228333,3.0,3.3189857006073,0.5,0.562836349010468,0.0,15.8097629547119,1.0,0.646886765956879,380.0,0.0,24.0,12.5101585388184,0.592703223228455,0.0,883.030029296875,0.0598527938127518,0.0,0.0484449155628681,52.3199996948242,10.4518070220947,20.9089260101318,6.0038890838623,21.1624603271484,1.0,3.99876475334167,27.1031150817871,1.0,1.0,0.0,2.60123014450073,13.5017890930176,26.4911079406738,1.63279724121094,9.2708568572998,0.0,22.2656688690186,9.0,0.295175641775131,0.984897911548615,7.69137239456177,0.185395404696465,0.0,0.0,0.0,15.3900003433228,-0.192517504096031,0.393091142177582,6.15531015396118,0.0,0.203614637255669,0.0,2.19251728057861,8.32320022583008,0.101118817925453,0.202849388122559,4.77952146530151,12.0,0.0,0.0,0.0,3.41786193847656,5.11999988555908,-0.101462237536907,0.0,1051.7412109375,0.293393820524216,0.811611413955688,1.0,1.73710739612579,1156.28894042969,0.0606726258993149,0.0,1.12476408481598,850.0,1424.09289550781,0.0360843911767006,0.19245009124279,90.0,1304.24255371094,1.9326856136322,1.0
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%2C4-5H2,1168.42150878906,4.74967050552368,3.0,6.65723514556885,0.0,1.08164691925049,0.0,7.9133334159851,2.0,1.71307837963104,164.0,0.0625,25.0,15.7143325805664,2.01303863525391,4.0,466.029998779297,0.148308381438255,0.0,0.219811335206032,45.8199996948242,8.06467533111572,16.9089260101318,4.95056247711182,18.2731170654297,0.0,3.84061884880066,26.7710227966309,0.0,2.0,0.0,3.05057907104492,10.4138488769531,26.8269233703613,2.39064002037048,7.2708568572998,0.096225045621395,23.4911079406738,5.0,0.0651353448629379,1.63413548469543,6.75483989715576,0.315235257148743,0.0,0.0,0.0,10.1730108261108,0.00671140290796757,0.999377191066742,5.88070917129517,0.0,0.563661098480225,0.0,6.08364343643188,3.78559994697571,-0.0227158647030592,0.612310349941254,5.32672452926636,0.0,0.0,0.0,8.0,4.28990125656128,1.55555558204651,-0.0147821689024568,0.0,967.853759765625,0.440610438585281,1.04994332790375,0.0,3.15757918357849,1185.08459472656,-0.00170429155696183,0.0,2.24770522117615,317.0,1754.79528808594,0.0984654203057289,0.348110347986221,84.0,1629.07995605469,2.71277952194214,0.0
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,1041.43579101562,3.72170567512512,0.0,2.95650362968445,0.57235711812973,4.84628915786743,1.0,0.0,1.0,4.73431158065796,220.0,0.079056940972805,21.0,0.81649661064148,2.88943338394165,0.0,601.099975585938,0.120451420545578,3.0,0.159559890627861,,12.3805389404297,43.8515243530273,9.28397274017334,40.168758392334,0.0,10.0856027603149,56.9230194091797,0.0,1.0,0.0,8.24663734436035,12.1817979812622,42.0769119262695,4.28214693069458,7.54215383529663,0.096225045621395,33.4333229064941,0.0,0.716129004955292,2.86309313774109,6.53948402404785,0.232307806611061,0.0,0.436790227890015,1.0,14.0625,-0.558658480644226,2.40738558769226,5.5490779876709,0.0,0.300349175930023,0.696238338947296,0.5,6.07438039779663,0.404795527458191,1.74768614768982,3.34803152084351,0.0,1.22054314613342,0.0,0.0,2.1934506893158,3.76923084259033,-0.377963572740555,0.0,1121.36865234375,2.52608823776245,1.53326976299286,3.0,1.46130645275116,1267.97473144531,0.273106426000595,1.0,0.777895987033844,471.0,1659.59936523438,0.0395284704864025,0.117851130664349,76.0,1393.51989746094,3.23994326591492,1.0
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InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,609.612976074219,2.03033018112183,0.0,1.88832521438599,1.5,0.290619105100632,0.0,8.99300861358643,9.0,0.3820461332798,236.0,0.0,18.0,0.0,0.367020457983017,0.0,1577.05004882812,0.0,3.0,0.0,54.5699996948242,11.6681098937988,25.7482891082764,7.08333921432495,26.7372817993164,0.0,4.42542695999146,28.3796081542969,6.0,1.0,0.0,2.61653876304626,12.9852809906006,26.721622467041,1.3947879076004,8.18198013305664,0.0,26.721622467041,0.0,0.550389409065247,0.883842825889587,6.1819806098938,0.0,0.0,0.300000011920929,0.0,17.0,-0.579319775104523,0.607617795467377,4.15165042877197,0.0,0.0,5.55088710784912,0.0,11.1111106872559,0.583196222782135,0.286433756351471,2.78033018112183,0.0,0.0,0.0,6.0,1.81066012382507,9.67901229858398,-0.310027956962585,0.0,580.131408691406,0.182665541768074,0.926776707172394,3.0,1.46783006191254,571.311096191406,-0.000262431451119483,0.0,0.640165030956268,616.0,599.830810546875,0.0,0.0,68.0,601.969177246094,1.43566012382507,0.0
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,352.019012451172,1.95425176620483,2.0,2.71106457710266,0.5,0.441986858844757,0.0,6.63197565078735,2.0,0.569400668144226,108.0,0.0,14.0,8.44211196899414,0.627074122428894,0.0,290.019989013672,0.0532932952046394,0.0,0.0708615332841873,44.4799995422363,6.04011106491089,12.5489377975464,3.64682960510254,12.9962759017944,1.0,2.58179330825806,18.1028366088867,0.0,1.0,0.0,1.79486393928528,7.68179845809937,15.6604595184326,1.22033607959747,5.36017322540283,0.0,8.99627590179443,4.0,0.244870468974113,0.839010834693909,4.72284078598022,0.151374712586403,0.0,0.0,0.0,7.63888883590698,-0.141916289925575,0.366250514984131,3.80187177658081,0.0,0.282117545604706,0.0,1.65096366405487,3.1640625,0.0529459789395332,0.177149802446365,3.1080687046051,5.0,0.0,0.0,2.0,2.60960268974304,1.60000002384186,-0.0294161457568407,0.0,552.516235351562,0.219913199543953,0.622008442878723,1.0,1.43704426288605,629.067138671875,-0.00431009288877249,0.0,0.811929047107697,144.0,830.081115722656,0.0240562614053488,0.0833333358168602,56.0,700.335083007812,1.29197371006012,1.0
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%29,450.573394775391,1.80753147602081,3.0,2.51422595977783,0.0,0.391465961933136,0.0,4.55655384063721,0.0,0.371276557445526,157.0,0.0,15.0,9.3907413482666,0.387579053640366,0.0,285.040008544922,0.0240562614053488,0.0,0.0354054644703865,77.7600021362305,6.63664054870605,16.0978755950928,3.52366209030151,14.3283681869507,1.0,2.41972279548645,19.7670211791992,0.0,1.0,3.0,1.4178307056427,9.8449354171753,17.7670211791992,0.811644434928894,6.09222412109375,0.0,11.6604595184326,3.0,0.318831235170364,0.520403027534485,5.60484266281128,0.0680413842201233,0.0,0.0,0.0,11.0769233703613,-0.13157656788826,0.213545233011246,3.85904479026794,0.0,0.184195280075073,0.0,2.10257887840271,5.02422142028809,-0.0491743870079517,0.0839137211441994,2.49027848243713,7.0,0.0,0.0,0.0,2.07856464385986,3.70370364189148,0.0268169119954109,0.0,593.827270507812,0.27802911400795,1.08377695083618,0.0,1.142218708992,652.186828613281,0.0216596145182848,0.0,0.638022303581238,270.0,816.09326171875,0.0166666675359011,0.16666667163372,60.0,706.653442382812,1.8026887178421,1.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.433012694120407,0.0,0.0,0.0,0.212132036685944,0.0,1.0,2.0,0.224999994039536,29.0,0.0559016987681389,2.0,1.0,0.0,0.0,114.029998779297,0.0750000029802322,0.0,0.0,63.189998626709,4.20306777954102,12.847728729248,2.31420826911926,8.33452606201172,0.0,1.55571103096008,11.9192867279053,2.0,0.0,0.0,0.956023514270782,4.40577745437622,5.33957052230835,0.597213566303253,2.8938467502594,0.144337564706802,0.0,0.0,0.155081227421761,0.150000005960464,2.38962864875793,0.144337564706802,0.0,0.0,0.0,4.16666650772095,-0.111370421946049,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.63265311717987,0.0383092723786831,0.0,1.12993609905243,0.0,0.0,0.0,0.0,0.288675129413605,0.979591846466064,-0.00447946460917592,0.0,306.804779052734,0.150000005960464,0.288675129413605,0.0,0.0,315.960357666016,0.0,1.0,0.0,26.0,352.726928710938,0.0,0.0,26.0,90.0037307739258,0.40824830532074,1.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,70.2988433837891,1.09341299533844,2.0,1.02022004127502,0.0,0.110381416976452,0.0,1.0,0.0,0.108120687305927,54.0,0.0,7.0,2.14913988113403,0.0786290466785431,0.0,88.0400009155273,0.0166666675359011,0.0,0.01490711979568,66.2399978637695,3.94355487823486,10.2689142227173,1.99824130535126,9.32892513275146,2.0,1.21483957767487,12.6848487854004,0.0,0.0,2.0,0.628162145614624,5.98312759399414,8.66073799133301,0.33919283747673,3.78769373893738,0.0,4.66002702713013,2.0,0.276294201612473,0.162909939885139,3.37694931030273,0.0833333358168602,0.0,0.0,0.0,6.125,-0.232659354805946,0.0372678004205227,2.19858479499817,0.0,0.16666667163372,0.0,0.5,2.51999998092651,0.204133242368698,0.0,1.73736357688904,1.0,0.0,0.0,0.0,0.971404492855072,1.79999995231628,-0.158524662256241,0.0,256.152801513672,0.102456383407116,0.577350258827209,0.0,0.451184451580048,272.081604003906,0.0489036701619625,0.0,0.0,61.0,321.343566894531,0.0,0.0,36.0,214.64208984375,0.741581618785858,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,323.829498291016,2.69851565361023,4.0,3.27736973762512,0.0,0.849679350852966,0.0,0.5,0.0,1.12373566627502,76.0,0.0,13.0,5.11154460906982,1.08678770065308,0.0,439.010009765625,0.020833333954215,3.0,0.0745281279087067,26.0200004577637,6.73205089569092,10.3599882125854,3.44337558746338,10.1661853790283,0.0,2.8123927116394,14.3323707580566,3.0,0.0,0.0,1.73803389072418,7.72361469268799,13.664740562439,1.19118571281433,4.60906076431274,0.0,7.16618537902832,2.0,0.0178787317126989,0.484116762876511,4.39026069641113,0.0555555559694767,0.0,0.75,0.0,8.10000038146973,-0.00826219841837883,0.262891709804535,3.34344482421875,0.0,0.222222223877907,2.38110160827637,3.53277564048767,2.93877553939819,0.00457697361707687,0.0240562614053488,2.35571956634521,3.0,5.4989185333252,0.0,0.0,1.30466866493225,1.75,-0.00885003712028265,0.0,577.388061523438,0.527510583400726,0.952529728412628,0.0,0.69780433177948,635.339721679688,0.00672930618748069,0.0,0.111111111938953,110.0,836.310852050781,0.0833333358168602,0.272165536880493,48.0,706.945068359375,2.00613451004028,0.0
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InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.0,0.577350258827209,0.0,0.0,0.0,0.9801744222641,0.0,0.0,0.0,0.311786562204361,29.0,0.0,6.0,0.0,0.0,0.0,7.05000019073486,0.0,0.0,0.0,37.2999992370605,5.25714206695557,31.687198638916,2.37857103347778,12.5193958282471,1.0,3.084144115448,39.4321250915527,1.0,1.0,1.0,0.727501928806305,6.07735013961792,23.5919132232666,0.0,2.94337558746338,0.0,0.0,0.0,0.377061873674393,0.0,3.52072596549988,0.0,0.0,0.0,0.0,7.0,-0.128912687301636,0.0,1.73205077648163,0.0,0.0,0.0,0.0,1.85185182094574,-0.186636686325073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.66666674613953,0.127018436789513,3.0,338.494476318359,1.73886072635651,1.65470051765442,0.0,0.0,348.811462402344,0.0,0.0,0.0,42.0,404.315338134766,0.176053673028946,0.866025388240814,30.0,193.204498291016,2.5980761051178,1.0
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%2C21-22H2,2584.720703125,4.43136072158813,4.0,6.58400583267212,0.0,1.07362878322601,0.0,17.5260677337646,0.0,1.43117260932922,360.0,0.0,33.0,27.5189113616943,1.76343166828156,0.0,1219.03002929688,0.0833333358168602,0.0,0.087630569934845,75.8899993896484,12.0829038619995,23.079963684082,7.04145193099976,24.498556137085,0.0,5.19636726379395,33.9971122741699,0.0,0.0,0.0,3.57229280471802,15.5267333984375,33.9971122741699,2.43646693229675,10.6310300827026,0.0,30.498556137085,8.0,0.0644989758729935,1.76880323886871,9.63720607757568,0.25,0.0,0.0,0.0,16.84375,-0.0209264773875475,0.912832200527191,7.81453371047974,0.0,0.394337564706802,0.0,6.25644588470459,7.71349859237671,-0.0105001097545028,0.575890302658081,6.16699028015137,15.0,0.0,0.0,0.0,5.49236536026001,4.30839014053345,-0.000790099904406816,0.0,1723.1337890625,0.58828341960907,1.47713649272919,0.0,3.44690561294556,2014.00524902344,6.42779696136131e-06,0.0,2.60947561264038,1026.0,2779.34350585938,0.0625,0.16666667163372,114.0,2867.443359375,2.98060655593872,3.0
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%2C2H3,3086.38525390625,10.8521718978882,0.0,14.6849966049194,0.0,4.51252222061157,0.0,12.3649597167969,9.0,7.44281673431396,399.0,0.0721687823534012,46.0,21.3989067077637,9.95773696899414,4.0,2139.02001953125,0.367199093103409,1.0,0.756417214870453,37.2999992370605,13.5288238525391,23.5489387512207,8.91004180908203,25.6641845703125,0.0,8.25918865203857,41.6604614257812,1.0,1.0,1.0,7.59232664108276,15.5351696014404,48.3246421813965,6.30407047271729,10.4831123352051,0.0721687823534012,37.328369140625,0.0,0.214740142226219,4.97722721099854,10.2627420425415,0.459775775671005,0.0,0.25,0.0,15.5232000350952,-0.0558813326060772,3.62437033653259,9.7725429534912,0.0,1.06862235069275,4.58493947982788,6.63197565078735,5.25,-0.0598264448344707,2.74265050888062,8.03020572662354,1.0,2.30957436561584,2.14913988113403,9.0,6.55419063568115,2.11111116409302,0.00350976292975247,0.0,1927.81665039062,1.63061356544495,2.3372950553894,0.0,5.0547513961792,2411.47387695312,0.0169827360659838,0.0,3.95161271095276,941.0,3814.57275390625,0.750908970832825,1.22124040126801,130.0,4048.82446289062,6.61532211303711,3.0
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%29,7354.96240234375,15.1041641235352,13.0,22.2847156524658,0.0,3.23224592208862,0.0,19.4880809783936,0.0,4.06293201446533,2337.0,0.0,90.0,39.8838005065918,4.86144018173218,0.0,4404.18017578125,0.147771224379539,0.0,0.211281001567841,294.459991455078,27.5303115844727,72.9166793823242,16.5666046142578,78.585693359375,0.0,12.7015790939331,101.971138000488,0.0,5.0,2.0,8.55436515808105,37.2081680297852,112.312637329102,5.8026647567749,24.6847095489502,0.0,117.219635009766,17.0,0.799734055995941,3.99051833152771,24.2530994415283,0.427491962909698,0.0,0.0,0.0,41.6288070678711,-0.212200790643692,2.29762935638428,19.0266170501709,0.0,0.787201344966888,0.0,18.88157081604,18.0697269439697,-0.092287115752697,1.47760057449341,15.8087511062622,30.0,0.0,0.0,0.0,13.1508207321167,10.5024003982544,-0.193650022149086,0.0,4169.2626953125,1.86473214626312,5.53934621810913,0.0,9.19588184356689,4957.83544921875,-0.0661605224013329,1.0,7.29618787765503,12962.0,7233.2666015625,0.31756791472435,1.34550678730011,282.0,7801.00830078125,9.75463104248047,3.0
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,21.8394508361816,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,24.0,0.0,2.0,0.0,0.0,0.0,176.020004272461,0.0,1.0,0.0,38.0499992370605,3.49156379699707,5.71997594833374,1.84933531284332,4.52617311477661,0.0,0.95412415266037,3.33237051963806,2.0,0.0,0.0,0.394337564706802,4.12132024765015,2.33237051963806,0.144337564706802,2.41421365737915,0.0,1.16618525981903,0.0,0.0258238483220339,0.0,1.35355341434479,0.0,0.0,0.0,0.0,5.0,-0.00787768792361021,0.0,0.70710676908493,0.0,0.0,1.41421353816986,0.0,4.0,-0.00440430734306574,0.0,0.353553384542465,0.0,0.0,0.0,1.0,0.0,4.0,-0.000597664329688996,0.0,147.751235961914,0.0,0.0,0.0,0.0,124.469047546387,-3.22642299579456e-05,1.0,0.0,20.0,90.4563446044922,0.0,0.0,14.0,53.7026214599609,0.0,0.0
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%29,2529.98168945312,6.77989387512207,3.0,8.36542320251465,0.0,1.46677803993225,0.0,10.931378364563,0.0,1.64263105392456,742.0,0.0,42.0,16.0254917144775,1.66931140422821,0.0,1180.09997558594,0.0766792371869087,0.0,0.0830052196979523,,14.6925964355469,39.4400520324707,8.73405265808105,41.0832366943359,3.0,6.49956655502319,53.6796188354492,0.0,4.0,1.0,4.34638118743896,20.1480541229248,55.6004219055176,2.77875185012817,13.3481740951538,0.0,50.1462745666504,8.0,0.638088941574097,1.82762670516968,12.5559740066528,0.253436774015427,0.0,0.0,0.0,22.6800003051758,-0.274603754281998,0.970848202705383,9.69756984710693,0.0,0.32819864153862,0.0,4.64250040054321,10.3469390869141,0.112113937735558,0.53082811832428,7.64509916305542,14.0,0.0,0.0,0.0,5.90492820739746,6.49750089645386,-0.258172333240509,0.0,1955.6884765625,0.865191280841827,2.51230525970459,0.0,3.71394181251526,2250.42944335938,0.0262050144374371,2.0,2.47297692298889,2428.0,3080.43408203125,0.113272249698639,0.580769538879395,144.0,2992.37060546875,4.73117160797119,4.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,593.815002441406,2.75419497489929,3.0,3.0659646987915,0.365148365497589,0.603998422622681,0.0,3.41278743743896,1.0,0.697288453578949,151.0,0.0294627826660872,17.0,9.72190475463867,0.635595858097076,0.0,420.029998779297,0.0580769516527653,0.0,0.061677772551775,38.689998626709,7.06467485427856,15.3234071731567,4.01208829879761,15.6604595184326,1.0,2.79323816299438,21.7670211791992,0.0,0.0,1.0,1.96140730381012,9.25914859771729,19.3246440887451,1.23318195343018,6.30886173248291,0.117851130664349,13.6604595184326,3.0,0.38530245423317,0.724303960800171,5.40972709655762,0.234708055853844,0.0,0.0,0.0,9.55102062225342,-0.269063860177994,0.392604529857635,4.77893209457397,0.0,0.301472395658493,1.41036784648895,2.94168281555176,4.02216053009033,0.0828628167510033,0.21534937620163,3.5890052318573,6.0,1.09204828739166,0.0,1.0,2.52724933624268,1.91999995708466,0.0217187218368053,0.0,673.000671386719,0.288611769676208,0.735702276229858,2.0,1.75920295715332,770.127380371094,-0.0648484751582146,0.0,1.22914946079254,241.0,1032.09631347656,0.0387340895831585,0.201184466481209,66.0,884.0751953125,1.98881256580353,0.0
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,619.214294433594,1.14982986450195,2.0,1.43560826778412,0.0,0.368390560150146,0.0,8.98752880096436,4.0,0.393802672624588,220.0,0.0,15.0,7.88308000564575,0.464634537696838,0.0,494.040008544922,0.0277777779847383,0.0,0.039283711463213,18.4599990844727,9.22211170196533,30.9744453430176,5.28674221038818,19.2318420410156,0.0,3.1680736541748,22.5281562805176,2.0,0.0,0.0,2.02333879470825,10.2257680892944,20.2318420410156,1.1988707780838,6.86370325088501,0.0,17.2318420410156,4.0,0.456876963376999,0.88565182685852,5.17120838165283,0.0833333358168602,0.0,0.0,0.0,12.0714282989502,-0.359446406364441,0.424509078264236,3.89817810058594,0.0,0.117851130664349,0.0,0.333333343267441,7.3125,0.169556260108948,0.210511818528175,2.79443311691284,4.0,0.0,0.0,0.0,2.31893181800842,4.88888883590698,-0.0369979292154312,2.0,720.109619140625,0.235702261328697,0.40824830532074,2.0,1.35105729103088,763.223937988281,0.00108274864032865,0.0,0.819035589694977,367.0,894.891662597656,0.0,0.0,60.0,816.881103515625,0.866025388240814,0.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,0.0,0.0,0.0,0.327326834201813,0.0,0.0,0.0,0.0,19.0,0.0,2.0,1.0,0.0,0.0,101.01000213623,0.0,2.0,0.0,0.0,4.21124362945557,12.7127532958984,1.94332885742188,5.95173740386963,1.0,1.40467715263367,5.95173740386963,2.0,0.0,0.0,0.654653668403625,4.28445720672607,5.90347480773926,0.0,2.27005553245544,0.0,0.0,0.0,0.0280767232179642,0.0,1.80209517478943,0.0,0.0,0.5,0.0,5.0,-0.0164020527154207,0.0,0.81649661064148,0.0,0.0,1.0,0.0,2.25,0.00947097409516573,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,-0.00710728205740452,1.0,202.214141845703,0.288675129413605,0.40824830532074,0.0,0.0,177.264175415039,0.0,0.0,0.0,18.0,156.362060546875,0.0,0.0,16.0,62.833869934082,0.40824830532074,1.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,37.0200004577637,0.0,0.0,0.0,0.0,5.34213542938232,90.5161819458008,3.27746033668518,14.3053512573242,0.0,1.96396100521088,13.3053512573242,2.0,0.0,0.0,1.92857146263123,3.41421365737915,44.2580909729004,0.0,1.91421353816986,0.0,0.0,0.0,0.0663592517375946,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.0165898129343987,0.0,0.5,0.0,0.0,0.0,0.0,3.0,-0.0331796258687973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0165898129343987,0.0,231.67333984375,0.0,0.0,0.0,0.0,184.801040649414,0.0,0.0,0.0,10.0,111.886520385742,0.0,0.0,10.0,42.9221534729004,0.0,0.0
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,100.870391845703,0.0,0.0,0.0,0.0,0.0,0.0,3.96540641784668,4.0,0.0,54.0,0.0,4.0,0.0,0.0,0.0,358.019989013672,0.0,1.0,0.0,38.0499992370605,4.90577745437622,7.71997594833374,2.84933519363403,6.52617311477661,0.0,1.6612309217453,5.33237028121948,2.0,0.0,0.0,0.924667656421661,5.5355339050293,4.33237028121948,0.477062076330185,3.41421365737915,0.0,3.33237051963806,0.0,0.0258236769586802,0.197168782353401,2.06066012382507,0.0,0.0,0.0,0.0,7.0,-0.00787866022437811,0.0721687823534012,1.20710682868958,0.0,0.0,1.80720400810242,0.0,6.0,-0.0044085425324738,0.0,0.676776707172394,0.0,0.0,0.0,3.0,0.353553384542465,6.0,-0.000586994865443558,0.0,256.790191650391,0.0,0.0,0.0,0.176776692271233,231.511245727539,-3.65888299711514e-05,1.0,0.0,56.0,192.682723999023,0.0,0.0,22.0,147.21760559082,0.0,0.0
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,2415.4072265625,9.61419677734375,6.0,15.6609668731689,0.0,2.22545623779297,0.0,0.0,0.0,3.36472344398499,227.0,0.0,39.0,0.0,4.67701101303101,0.0,876.090026855469,0.015625,5.0,0.0600256361067295,102.419998168945,12.291130065918,26.7267780303955,6.01626539230347,24.8193511962891,0.0,5.69214963912964,38.3130722045898,5.0,6.0,0.0,3.19214963912964,16.6961517333984,44.9793281555176,2.43341207504272,9.4074773788452,0.0,58.5458374023438,0.0,0.168144136667252,1.56937325000763,10.0741443634033,0.0370370373129845,0.75,2.69217324256897,0.0,19.0476188659668,0.00171384727582335,0.61147803068161,6.56723546981812,0.0,0.156742617487907,0.0,9.1254653930664,6.62993574142456,0.0355513580143452,0.308880150318146,6.31524085998535,3.0,10.4086446762085,2.87174582481384,0.0,4.6909294128418,3.67346930503845,0.0405692979693413,0.0,1226.24194335938,1.84200847148895,3.18048405647278,0.0,2.74658060073853,1476.658203125,-0.225870013237,0.0,1.30857837200165,774.0,2230.90649414062,0.355205088853836,0.94275861978531,108.0,2508.83959960938,5.16160917282104,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.1254653930664,0.0,0.0,36.0,0.0,3.0,0.0,0.0,0.0,114.0,0.0370370373129845,0.0,0.0,0.0,3.46410155296326,6.0,2.0,6.0,0.0,1.15470051765442,6.0,0.0,,,0.666666686534882,4.24264049530029,3.0,0.38490018248558,3.0,0.0,0.0,6.0,0.0,0.222222223877907,2.12132024765015,0.125,0.0,0.0,,4.16666650772095,0.0,0.0,1.5,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,1.06066012382507,6.0,0.0,0.0,0.0,0.75,1.33333337306976,0.0,,233.878387451172,0.0,0.0,,0.0,233.878387451172,0.0,,0.0,27.0,233.878387451172,0.0,0.0,24.0,116.939193725586,0.0,0.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,871.111022949219,4.97606754302979,0.0,7.01965713500977,0.0,4.48108768463135,0.0,0.0,0.0,6.42127370834351,102.0,0.0,21.0,0.0,9.34938430786133,0.0,192.059997558594,0.0370370373129845,0.0,0.251976311206818,0.0,10.2674617767334,58.2765197753906,5.92792224884033,23.7104244232178,0.0,5.69027423858643,41.4208488464355,0.0,0.0,0.0,5.8567099571228,9.46410179138184,90.6973724365234,3.38137316703796,5.46410179138184,0.0,69.986946105957,0.0,0.298728197813034,1.95223665237427,5.154700756073,0.0370370373129845,0.0,0.0,0.0,10.0833330154419,3.46944695195361e-18,0.998824298381805,4.97606754302979,0.0,0.222222223877907,0.0,9.1254653930664,3.3950617313385,-0.149364098906517,0.28571429848671,2.87293410301208,0.0,0.0,0.0,6.0,1.65868926048279,1.5625,-0.0746820494532585,6.0,1161.49096679688,1.30930733680725,1.15470051765442,0.0,0.829344630241394,1349.00231933594,-3.46944695195361e-18,0.0,0.222222223877907,174.0,1878.3134765625,0.857142865657806,0.666666686534882,60.0,1810.26770019531,3.64273452758789,0.0
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,7.01000022888184,0.0,0.0,0.0,17.0699996948242,1.11535501480103,2.77446913719177,0.288675129413605,1.33209192752838,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,0.0,0.0,0.0,0.0,2.0,-0.0784795805811882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.6959047317505,0.0,0.0,0.0,0.0,5.77306795120239,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
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%2C1-2H3,1657.91027832031,3.17280125617981,3.0,3.85120058059692,0.267261236906052,1.37870669364929,0.0,14.6993274688721,9.0,1.54764199256897,535.0,0.0294627826660872,27.0,11.2608127593994,1.69841468334198,0.0,2139.0400390625,0.0580769516527653,2.0,0.0647992268204689,54.7400016784668,14.2652168273926,30.4511604309082,9.23765277862549,30.2243385314941,0.0,7.16461944580078,36.7763748168945,3.0,1.0,0.0,5.09444665908813,15.7862462997437,32.6642150878906,3.43199157714844,10.7027082443237,0.117851130664349,29.6698150634766,3.0,0.386446088552475,2.28554344177246,8.87685298919678,0.234708055853844,0.0,0.100000001490116,0.0,18.3402652740479,-0.231090471148491,1.4615181684494,7.08782720565796,0.0,0.310301214456558,4.49533557891846,2.40685200691223,9.98810958862305,0.0437207035720348,0.975509405136108,5.30308437347412,5.0,1.33920276165009,0.0,8.0,3.80213856697083,6.20408153533936,-0.000599027262069285,0.0,1488.64709472656,0.734216749668121,1.00886201858521,2.0,2.56817173957825,1632.63549804688,0.00975646916776896,0.0,1.8323472738266,1326.0,2036.595703125,0.116078779101372,0.25,104.0,1920.20861816406,2.40871000289917,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,752.67529296875,2.34362530708313,3.0,3.05891346931458,0.0,0.53222930431366,0.0,12.4071960449219,0.0,0.707068979740143,151.0,0.0,17.0,11.3998241424561,0.750154256820679,0.0,469.010009765625,0.0598527938127518,0.0,0.0459639020264149,26.0200004577637,7.27350282669067,13.3599882125854,4.27670907974243,14.1661853790283,0.0,2.95327591896057,18.3323707580566,0.0,0.0,0.0,2.04558372497559,9.09601211547852,17.498556137085,1.3776113986969,6.37700986862183,0.0,13.498556137085,9.0,0.0153520172461867,0.885475873947144,5.32368564605713,0.185395404696465,0.0,0.0,0.0,9.55102062225342,-0.00508630322292447,0.359116762876511,4.43315410614014,0.0,0.190371423959732,0.0,2.38110160827637,4.48148155212402,-0.00231678085401654,0.194355383515358,3.60758376121521,10.0,0.0,0.0,0.0,2.79330086708069,2.26843094825745,-0.000261752778897062,0.0,804.59716796875,0.238835453987122,0.538451671600342,0.0,1.37313032150269,909.963134765625,-1.1171975529578e-05,0.0,0.885919213294983,240.0,1179.61767578125,0.0481125228106976,0.164266422390938,64.0,1079.26013183594,1.44017744064331,0.0
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%29,5307.51708984375,10.4795894622803,1.0,14.8622303009033,0.0,3.1832914352417,0.907166600227356,9.02996730804443,5.0,3.98633313179016,845.0,0.0608580633997917,66.0,25.1398105621338,4.72932100296021,0.0,3635.13989257812,0.230946183204651,1.0,0.307199597358704,191.130004882812,22.0591220855713,60.6467323303223,12.8881978988647,48.0561561584473,5.0,9.91901016235352,71.5578842163086,4.0,1.0,6.0,7.32613372802734,27.9823989868164,95.026123046875,4.81914091110229,18.1029930114746,0.078567422926426,97.2655029296875,5.0,1.16181898117065,3.11802864074707,16.0511131286621,0.349918752908707,0.0,0.0,1.0,32.5137481689453,-0.47065606713295,1.82232105731964,13.6519556045532,0.0,0.494111806154251,1.35092091560364,19.2144622802734,15.2908163070679,-0.299022048711777,1.06005012989044,10.9723310470581,5.0,2.29744696617126,0.0,9.0,8.37149620056152,8.28341865539551,0.440170526504517,2.0,2794.82080078125,1.40929567813873,2.69691157341003,0.0,5.23039579391479,3273.79467773438,-0.359921753406525,0.0,3.71516728401184,4162.0,4550.19775390625,0.370145112276077,0.8179891705513,192.0,5012.822265625,6.73656511306763,5.0
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%29,741.372985839844,2.90863704681396,2.0,3.23302745819092,0.666666686534882,0.765248000621796,0.200000002980232,1.31037068367004,1.0,1.03887152671814,181.0,0.159020692110062,16.0,5.69378614425659,0.891359627246857,0.0,302.070007324219,0.159856364130974,0.0,0.137766435742378,,7.83586072921753,23.5311241149902,4.8716835975647,20.775426864624,0.0,3.80042028427124,30.74365234375,2.0,2.0,0.0,2.74217414855957,10.1293916702271,21.5993919372559,1.9956511259079,6.66470384597778,0.235702261328697,20.5513858795166,2.0,0.354995012283325,1.02717709541321,6.25553274154663,0.321975260972977,0.0,0.0,0.0,10.5155553817749,-0.179683208465576,0.581731975078583,4.85859775543213,0.142857149243355,0.435857951641083,0.0,2.52506470680237,4.24489784240723,-0.0371492840349674,0.307600766420364,3.76564860343933,0.0,0.0,0.0,4.0,2.46063017845154,2.34319519996643,0.132507562637329,0.0,801.843811035156,0.413168996572495,1.12200844287872,0.0,1.74958980083466,928.041931152344,-0.112590871751308,1.0,0.952015101909637,310.0,1258.33752441406,0.0328403674066067,0.25,72.0,872.698608398438,2.28916168212891,1.0
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%2C1-5H3,5943.384765625,17.2132587432861,0.0,27.0625972747803,0.0,7.30545854568481,0.0,8.28097629547119,8.0,11.6532392501831,788.0,0.0721687823534012,70.0,22.0230903625488,16.2653503417969,6.0,5344.06005859375,0.341478914022446,5.0,0.815297961235046,118.220001220703,20.9199733734131,37.6468124389648,12.8877143859863,37.9925537109375,0.0,12.926718711853,64.649284362793,5.0,1.0,5.0,10.4827661514282,24.5601139068604,76.420036315918,8.28645133972168,15.1383180618286,0.0721687823534012,70.977653503418,0.0,0.507839798927307,6.34908819198608,16.3871917724609,0.407764822244644,0.0,1.54697179794312,0.0,26.0740737915039,-0.124755285680294,4.70547866821289,13.6240634918213,0.0,1.14778995513916,8.49854850769043,9.78886222839355,8.54222202301025,-0.105167910456657,3.23337483406067,10.8622388839722,2.0,8.1234359741211,4.80323028564453,11.0,9.31106758117676,4.08163261413574,0.0957601815462112,0.0,2936.02026367188,3.49788618087769,5.11469078063965,0.0,6.9972562789917,3679.90502929688,-0.180048167705536,0.0,4.89177417755127,2984.0,5937.46240234375,1.19770908355713,1.97892928123474,192.0,6675.01123046875,10.694429397583,2.0
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InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,69.0,0.0,0.0,0.0,0.0,2.56891417503357,4.0,1.14982986450195,3.0,2.0,0.471404522657394,2.0,0.0,0.0,0.0,0.16666667163372,3.41421365737915,1.0,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.333333343267441,0.0,4.0,0.0,0.0,0.5,0.0,0.0,2.82842707633972,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,119.528099060059,0.0,0.0,0.0,0.0,94.182228088379,0.0,0.0,0.0,10.0,58.7082901000977,0.0,0.0,10.0,24.290111541748,0.0,0.0
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InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,307.020416259766,0.433012694120407,0.0,0.492799282073975,0.0,0.182574182748795,0.0,6.12046384811401,6.0,0.193649172782898,105.0,0.0,8.0,0.0,0.220386534929276,0.0,751.02001953125,0.0,2.0,0.0,29.2600002288818,7.26720476150513,10.7199764251709,4.30486822128296,9.6923589706421,0.0,2.74307560920715,9.66474056243896,4.0,0.0,0.0,1.5977611541748,7.81999111175537,8.66474056243896,0.834212124347687,4.80806064605713,0.0,7.66474103927612,0.0,0.053813599050045,0.564294874668121,3.38962864875793,0.0,0.0,0.125,1.0,10.0,-0.0235660187900066,0.21401558816433,2.10095357894897,1.0,0.0,3.65134453773499,0.0,7.11111116409302,-0.00540859717875719,0.111803397536278,1.24950933456421,0.0,0.0,0.0,4.0,0.901047587394714,7.0,0.0014878319343552,0.0,453.650329589844,0.129099443554878,0.288675129413605,0.0,0.27629292011261,437.847290039062,0.000510912039317191,0.0,0.144337564706802,149.0,433.594543457031,0.0,0.0,36.0,374.223999023438,0.40824830532074,0.0
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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%29,779.963806152344,2.44252419471741,1.0,2.95225691795349,0.0,0.627356469631195,0.0,6.93297576904297,2.0,0.695948123931885,261.0,0.0,20.0,7.89757919311523,0.71141517162323,0.0,784.049987792969,0.0737416818737984,0.0,0.0778678804636002,,8.92744255065918,17.7999401092529,5.30963277816772,18.3570995330811,1.0,3.80571627616882,24.3818283081055,1.0,0.0,0.0,2.52325201034546,11.3804693222046,22.7141990661621,1.60636961460114,7.75402021408081,0.0,16.2432613372803,5.0,0.208152368664742,1.03550899028778,6.73697376251221,0.170103460550308,0.0,0.0,0.0,12.4567470550537,-0.0563267841935158,0.420228838920593,5.2795991897583,0.0,0.256364077329636,0.0,2.18224716186523,6.07438039779663,-0.0625165328383446,0.175596728920937,4.08253812789917,6.0,0.0,0.0,3.0,3.06923675537109,3.76923084259033,-0.0144907310605049,0.0,899.238098144531,0.36455824971199,0.89516818523407,0.0,1.78118598461151,1001.50677490234,0.0242915917187929,1.0,0.973315417766571,485.0,1271.64916992188,0.0304290316998959,0.117851130664349,78.0,1126.97546386719,1.79343962669373,1.0
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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%29,1372.50964355469,2.31749081611633,2.0,2.72201633453369,0.0,0.743748545646667,0.0,15.6577882766724,7.0,1.05117642879486,343.0,0.0,23.0,10.6466913223267,1.15451741218567,0.0,1102.05004882812,0.0277777779847383,0.0,0.0320644564926624,40.5400009155273,12.329610824585,36.3344345092773,7.41583490371704,24.0662136077881,1.0,5.03468084335327,29.0068683624268,4.0,1.0,1.0,3.20450973510742,14.0875759124756,28.8810997009277,2.29928851127625,9.16823387145996,0.0,30.6373195648193,4.0,0.373131155967712,1.51010203361511,7.44298601150513,0.0833333358168602,0.0,0.0,1.0,17.0526313781738,-0.168569728732109,0.877377927303314,5.2708568572998,0.0,0.107038088142872,0.0,0.685006737709045,9.83364868164062,-0.0904469639062881,0.436116397380829,4.12040996551514,5.0,0.0,0.0,3.0,3.07757043838501,6.81656789779663,0.125722497701645,2.0,1153.22277832031,0.36873984336853,0.945705771446228,0.0,2.05220913887024,1251.40393066406,-0.0274673625826836,0.0,1.27523279190063,846.0,1534.23889160156,0.0372678004205227,0.0833333358168602,84.0,1555.71618652344,1.66449689865112,1.0
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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%29,1542.21044921875,5.67562961578369,3.0,8.51816654205322,0.0,1.256875872612,0.63245552778244,2.94168281555176,0.0,1.87188005447388,193.0,0.0279508493840694,28.0,8.6147813796997,2.27084279060364,0.0,660.039978027344,0.109435893595219,2.0,0.176788255572319,52.0099983215332,9.20382785797119,17.4399528503418,5.15892505645752,19.3294811248779,1.0,4.01978397369385,29.2432613372803,1.0,0.0,0.0,2.98564219474792,11.2840929031372,30.1604080200195,2.21493148803711,7.68154048919678,0.078567422926426,24.855655670166,4.0,0.212462276220322,1.45376932621002,7.23468542098999,0.376550942659378,0.0,0.25,1.0,11.1111106872559,-0.167562410235405,0.82646131515503,6.49244403839111,0.5,0.696713507175446,1.69010984897614,7.73231601715088,4.03292179107666,0.0983444154262543,0.454105347394943,5.69810485839844,6.0,4.32634162902832,0.0,0.0,4.6434006690979,1.67521369457245,-0.054496880620718,0.0,1157.70361328125,0.567162871360779,1.21379792690277,0.0,3.21870398521423,1407.697265625,0.027548449113965,1.0,2.16280579566956,379.0,2111.23706054688,0.138828083872795,0.447758078575134,90.0,2054.01171875,3.27664303779602,1.0
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%29,9738.9296875,20.7300090789795,6.0,32.1286849975586,4.34366083145142,5.65123605728149,1.12468266487122,7.36364269256592,4.0,7.33929777145386,1949.0,0.0255155190825462,115.0,31.4953594207764,9.17217445373535,4.0,11219.16015625,0.15311436355114,10.0,0.288151621818542,,35.3467788696289,69.7335815429688,19.7898139953613,70.0029449462891,4.0,16.1167888641357,106.564834594727,12.0,3.0,5.0,11.8547830581665,43.6701164245605,132.407928466797,7.91240072250366,27.730884552002,0.0680413842201233,139.094329833984,0.0,1.57845425605774,5.23556709289551,26.2581615447998,0.42017012834549,0.333333343267441,4.86904907226562,2.0,50.0065498352051,-0.67102986574173,3.19531607627869,23.0372104644775,0.0,1.0168741941452,11.3853521347046,0.0,21.3266181945801,-0.0665315091609955,1.83800458908081,17.5672569274902,10.0,31.4605026245117,1.52262949943542,5.0,14.4076108932495,10.9301128387451,-0.17443685233593,0.0,4639.70068359375,2.74674010276794,5.35378885269165,4.0,10.5255298614502,5550.14892578125,0.328104496002197,1.0,7.58908414840698,13890.0,8151.9091796875,0.608193039894104,1.97828781604767,314.0,9528.9716796875,13.6870145797729,8.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,0.0,0.0,0.0,0.0,0.437030732631683,0.0,0.0,0.0,0.0,24.0,0.0,4.0,0.0,0.0,0.0,19.0400009155273,0.0,0.0,0.0,37.2999992370605,4.200599193573,22.9744453430176,2.0257134437561,9.56765842437744,1.0,1.73519885540009,19.0548820495605,1.0,1.0,1.0,0.560031235218048,5.154700756073,15.7279424667358,0.0,2.64273452758789,0.0,0.0,0.0,0.332954734563828,0.0,2.48803377151489,0.0,0.0,0.0,0.0,6.0,-0.10978115350008,0.0,1.33333337306976,0.0,0.0,0.0,1.0,2.22222232818604,-0.157440677285194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.100744463503361,2.0,210.162460327148,0.423858374357224,0.666666686534882,0.0,0.0,200.022796630859,0.0,0.0,0.0,29.0,194.496383666992,0.067763090133667,0.333333343267441,22.0,98.8671493530273,1.33333337306976,1.0
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%2C16-17H2,1161.79333496094,3.38035488128662,6.0,4.61595249176025,0.0,1.29484522342682,0.0,7.25204372406006,1.0,1.36088800430298,274.0,0.0,24.0,15.8385400772095,1.53873026371002,0.0,628.039978027344,0.0481125228106976,0.0,0.116352938115597,52.0400009155273,10.593695640564,33.1454849243164,5.89441823959351,22.2358455657959,0.0,4.70290756225586,33.4716911315918,0.0,0.0,0.0,3.19262623786926,12.4138488769531,37.3562355041504,2.00318169593811,8.05855083465576,0.0,24.1393203735352,6.0,0.0922558382153511,1.32037937641144,7.5029935836792,0.136082768440247,0.0,0.0,0.0,13.4320983886719,-0.0219810679554939,0.750921726226807,6.08022594451904,0.0,0.368390560150146,0.0,4.50854015350342,5.76000022888184,-0.0463068820536137,0.380648612976074,4.21766519546509,10.0,0.0,0.0,1.0,3.41826200485229,3.48444437980652,0.0321035832166672,2.0,1203.39184570312,0.729695737361908,1.35105729103088,0.0,2.09337735176086,1366.18395996094,-0.00403363490477204,0.0,1.29687428474426,552.0,1817.27648925781,0.109108947217464,0.333333343267441,86.0,1670.65222167969,2.9750542640686,0.0
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,109.019996643066,0.0,2.0,0.0,29.2600002288818,3.02456378936768,4.71997594833374,1.15262603759766,3.69235849380493,0.0,0.963611364364624,3.33237051963806,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0596734099090099,0.0,1.73205077648163,0.0,0.0,0.5,1.0,4.0,-0.0337235257029533,0.0,0.0,1.0,0.0,0.0,0.0,1.33333337306976,0.0038868214469403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,103.269302368164,0.258198887109756,0.577350258827209,0.0,0.0,84.2656784057617,0.0,0.0,0.0,9.0,68.8070449829102,0.0,0.0,12.0,0.0,0.0,0.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,253.846069335938,0.0,0.0,0.0,0.0,0.0,0.0,5.29643678665161,6.0,0.0,122.0,0.0,7.0,0.0,0.0,0.0,751.02001953125,0.0,2.0,0.0,24.0599994659424,7.24264049530029,10.7199764251709,4.37132024765015,9.6923589706421,0.0,2.56066012382507,8.66474056243896,4.0,0.0,0.0,1.43566012382507,7.65685415267944,7.66474103927612,0.70710676908493,4.91421365737915,0.0,6.66474103927612,0.0,0.0592663437128067,0.364276707172394,3.12132024765015,0.0,0.0,0.111111111938953,0.0,10.0,-0.00691558886319399,0.213388353586197,1.95710682868958,0.0,0.0,3.37623620033264,0.0,9.0,-0.0337733179330826,0.119638346135616,1.20710682868958,0.0,0.0,0.0,4.0,0.728553414344788,9.14285755157471,0.00616881065070629,0.0,420.019256591797,0.0,0.0,0.0,0.426776707172394,392.238128662109,0.00406665913760662,2.0,0.239276692271233,165.0,350.513763427734,0.0,0.0,34.0,302.890960693359,0.0,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,656.499389648438,1.84945595264435,3.0,2.38298654556274,0.0,0.496011286973953,0.0,12.7816572189331,0.0,0.580187559127808,168.0,0.0,16.0,11.7084808349609,0.61141961812973,0.0,469.010009765625,0.0598527938127518,0.0,0.0459639020264149,26.0200004577637,7.27350282669067,13.3599882125854,4.2707257270813,14.1661853790283,0.0,2.98803377151489,18.3323707580566,0.0,0.0,0.0,2.01780605316162,9.09601211547852,16.3323707580566,1.30617260932922,6.36017322540283,0.0,11.1661853790283,9.0,0.0153829231858253,0.884900152683258,5.41804218292236,0.185395404696465,0.0,0.0,0.0,9.55102062225342,-0.00502963876351714,0.386894524097443,4.37700986862183,0.0,0.190371423959732,0.0,1.31037068367004,4.48148155212402,-0.00247413129545748,0.202374130487442,3.36283898353577,10.0,0.0,0.0,0.0,2.78210639953613,2.47933888435364,-0.00018102556350641,0.0,784.761596679688,0.262891709804535,0.622008442878723,0.0,1.50921308994293,881.181762695312,-6.58309363643639e-06,0.0,0.93403172492981,252.0,1130.16564941406,0.0277777779847383,0.0833333358168602,64.0,993.270812988281,1.35105729103088,0.0
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.595170080661774,0.0,0.0,1.0,0.0,19.0,0.0,2.0,1.0,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0,4.68613719940186,28.1382598876953,2.51933932304382,9.85521221160889,0.0,2.13103771209717,17.5679664611816,2.0,0.0,0.0,1.04978132247925,4.28445720672607,17.4255065917969,0.0,2.27005553245544,0.0,0.0,0.0,0.152642473578453,0.0,1.80209517478943,0.0,0.0,0.0,0.0,5.0,-0.0496864542365074,0.0,0.81649661064148,0.0,0.0,0.0,0.0,2.25,-0.0685682073235512,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0419334247708321,3.0,242.588073730469,0.524890661239624,0.40824830532074,0.0,0.0,218.266159057617,0.0,0.0,0.0,18.0,180.682388305664,0.0,0.0,16.0,68.0624389648438,0.40824830532074,0.0
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,118.212493896484,0.594861328601837,0.0,0.492799282073975,0.0,0.182246178388596,1.0,8.25481796264648,6.0,0.207735031843185,70.0,0.0,11.0,0.0,0.182246178388596,0.0,369.029998779297,0.0,0.0,0.0,32.6699981689453,5.54531621932983,10.4944448471069,3.51502966880798,10.2458248138428,0.0,2.44952630996704,11.218207359314,2.0,1.0,0.0,1.69792556762695,6.52709770202637,12.3289251327515,1.13564145565033,4.43185186386108,0.0,4.99655437469482,0.0,0.058386106044054,0.757076680660248,3.26583743095398,0.0,0.0,0.0,1.0,7.11111116409302,-0.0322696194052696,0.502847373485565,2.55209517478943,0.0,0.0,0.0,0.0,3.92000007629395,0.029028968885541,0.0788675099611282,1.77216470241547,0.0,0.0,0.0,4.0,1.23017168045044,2.38016533851624,-0.0205108150839806,0.0,392.864410400391,0.100000001490116,0.20412415266037,0.0,0.85364317893982,410.619842529297,-0.00502320751547813,0.0,0.246399641036987,88.0,453.736053466797,0.0,0.0,38.0,475.236450195312,0.492799282073975,0.0
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%29,1169.48181152344,2.55666494369507,3.0,3.05545926094055,0.436435788869858,0.721770942211151,0.0,11.5481672286987,5.0,0.714346528053284,515.0,0.0,26.0,12.0373210906982,0.695985853672028,1.0,1939.0400390625,0.0240562614053488,3.0,0.0375895611941814,62.0499992370605,13.7495250701904,24.6833953857422,7.77417659759521,23.660737991333,1.0,5.65660810470581,29.5462970733643,3.0,0.0,2.0,3.23043608665466,16.3720321655273,29.2655773162842,1.99568200111389,10.5240755081177,0.0,24.4911079406738,3.0,0.370870351791382,1.28453171253204,8.89262199401855,0.0680413842201233,0.0,0.391486763954163,0.0,20.0454540252686,-0.201298296451569,0.685038149356842,6.29156684875488,0.0,0.164266422390938,4.56919622421265,2.10347986221313,11.5226335525513,-0.0132272681221366,0.386277556419373,4.4073281288147,7.0,2.45879077911377,0.0,4.0,3.31545758247375,9.03686046600342,0.0804787576198578,0.0,1179.01049804688,0.645370423793793,1.30341649055481,1.0,2.02451276779175,1254.95373535156,-0.0860458984971046,0.0,1.27782678604126,1411.0,1489.21276855469,0.0152145158499479,0.117851130664349,98.0,1400.05920410156,2.15085911750793,1.0
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%2C1-4H3,1298.74731445312,3.25243210792542,4.0,3.60032296180725,0.0,1.37668943405151,0.0,11.8767204284668,1.0,1.26497995853424,364.0,0.0,26.0,14.3116302490234,1.19495368003845,0.0,1422.02001953125,0.0555555559694767,4.0,0.0641289129853249,6.48000001907349,12.2203359603882,19.7199764251709,6.58590936660767,20.9971122741699,0.0,5.29852533340454,27.6647415161133,0.0,0.0,0.0,3.31372451782227,13.8280630111694,26.6647415161133,2.0595850944519,9.05855083465576,0.0,20.3323707580566,8.0,0.166427701711655,1.34905076026917,8.28534698486328,0.16666667163372,0.100000001490116,0.908560276031494,2.0,15.3900003433228,-0.112346433103085,0.846605122089386,6.33510780334473,0.0,0.214076176285744,6.56572437286377,1.53261888027191,7.13580226898193,0.0193568989634514,0.462066680192947,4.65260648727417,10.0,3.11060929298401,0.0,1.0,3.58629703521729,4.5,0.0122478641569614,0.0,1239.6875,0.831987082958221,1.40824830532074,0.0,2.48700189590454,1389.14331054688,0.00971546303480864,0.0,1.60180592536926,816.0,1820.95654296875,0.149071201682091,0.333333343267441,94.0,1712.71203613281,2.89393281936646,0.0
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%29,9572.197265625,21.3481788635254,14.0,32.1558609008789,0.0,4.7367959022522,0.0,9.36526298522949,0.0,5.80765914916992,2634.0,0.0,110.0,37.7282447814941,7.16057634353638,0.0,4263.259765625,0.125863581895828,0.0,0.275738030672073,426.420013427734,30.2115345001221,97.0624465942383,18.6347312927246,103.401390075684,0.0,15.2974863052368,131.952713012695,0.0,10.0,6.0,10.2356443405151,42.8607139587402,144.746276855469,7.05727195739746,26.7500953674316,0.0,158.181365966797,10.0,1.35550630092621,5.0102219581604,28.9362106323242,0.33791571855545,0.0,0.0,0.0,47.478458404541,-0.485535621643066,3.15249872207642,21.4594135284424,0.0,0.937020421028137,0.0,0.0,17.8752002716064,-0.0484974086284637,2.10343360900879,17.9481086730957,26.0,0.0,0.0,0.0,15.1876564025879,10.52734375,-0.193183839321136,0.0,5111.92529296875,2.83245873451233,8.81057643890381,0.0,10.9210119247437,6165.72900390625,-0.0436845421791077,2.0,9.35339832305908,17325.0,9326.4580078125,0.539522230625153,2.54207372665405,326.0,10151.154296875,14.4179229736328,6.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,28.1061096191406,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,1.0,0.0,24.0,0.0,2.0,0.0,0.0,0.0,44.0200004577637,0.0,0.0,0.0,0.0,4.12959432601929,20.4255065917969,2.19801902770996,7.90347480773926,1.0,1.0765768289566,6.90347480773926,1.0,0.0,0.0,0.534522473812103,4.12132024765015,5.90347480773926,0.303045749664307,2.41421365737915,0.0,8.71275329589844,0.0,0.0772592276334763,0.0,1.35355341434479,0.0,0.0,0.0,0.0,5.0,-0.0332078598439693,0.0,0.70710676908493,0.0,0.0,0.0,0.0,4.0,0.0113530382514,0.0,0.353553384542465,1.0,0.0,0.0,0.0,0.0,4.0,-0.0365978591144085,2.0,206.063125610352,0.0,0.0,0.0,0.0,174.897933959961,0.0198230687528849,0.0,0.0,20.0,125.042137145996,0.0,0.0,14.0,74.689338684082,0.0,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.353553384542465,0.0,0.0,0.0,1.54629719257355,0.0,0.0,1.0,0.584445416927338,24.0,0.0,3.0,0.0,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.0,5.74268054962158,36.8510131835938,2.85617733001709,12.8069496154785,0.0,3.53213882446289,37.9452095031738,2.0,0.0,0.0,1.36370599269867,5.207106590271,26.1382598876953,0.0,2.56066012382507,0.0,0.0,0.0,0.190266981720924,0.0,2.91421365737915,0.0,0.0,0.0,0.0,6.0,-0.0728515684604645,0.0,1.06066012382507,0.0,0.0,0.0,0.0,1.63265311717987,-0.0749565586447716,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.33333349227905,0.0526746362447739,4.0,378.140472412109,2.09263730049133,1.56066012382507,0.0,0.0,374.143127441406,0.0,0.0,0.0,28.0,400.327880859375,0.0,0.0,24.0,128.86604309082,1.06066012382507,0.0
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%29,1032.16345214844,2.64943552017212,0.0,3.03774213790894,0.0,0.543943524360657,1.21644043922424,6.35985279083252,7.0,0.640296638011932,444.0,0.0559016987681389,21.0,5.5662636756897,0.551119387149811,0.0,1180.09997558594,0.0645284727215767,0.0,0.0581285208463669,107.589996337891,11.4252815246582,28.4405288696289,6.50804281234741,24.9331035614014,2.0,4.6284875869751,38.0726661682129,4.0,0.0,1.0,2.70034766197205,15.8804693222046,25.7217102050781,1.7373263835907,9.75983905792236,0.117851130664349,25.2930908203125,0.0,0.617892742156982,1.01635885238647,9.66361618041992,0.16666667163372,0.0,0.0,1.0,19.0476188659668,-0.349193751811981,0.560745537281036,5.41651582717896,0.365148365497589,0.165963649749756,0.0,0.598408460617065,9.20918369293213,0.0281930826604366,0.362473607063293,4.00667381286621,0.0,0.0,0.0,4.0,2.9625608921051,9.58579921722412,0.115501619875431,0.0,964.361877441406,0.504339337348938,2.66583180427551,0.0,1.67722547054291,1051.25830078125,-0.260361552238464,2.0,1.36354494094849,1197.0,1306.33959960938,0.0,0.0,98.0,1065.79455566406,2.19603204727173,3.0
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,85.6713714599609,0.760079681873322,2.0,1.13807117938995,0.0,0.303561210632324,0.0,3.30192732810974,0.0,0.239411175251007,58.0,0.0,7.0,5.65685415267944,0.286372244358063,0.0,233.009994506836,0.0277777779847383,1.0,0.0438152849674225,26.0200004577637,4.88675117492676,8.35998821258545,2.61004233360291,8.16618537902832,0.0,1.91068363189697,10.3323707580566,1.0,,,1.07735025882721,5.98312759399414,7.33237028121948,0.566452920436859,3.78769373893738,0.0,2.16618514060974,4.0,0.0168173983693123,0.414672315120697,3.3650438785553,0.0833333358168602,0.0,0.0,,6.125,-0.00572856608778238,0.087630569934845,2.30453038215637,0.0,0.16666667163372,1.63299322128296,0.333333343267441,2.51999998092651,-0.0038037549238652,0.0,1.4267463684082,5.0,1.0,0.0,0.0,1.30473780632019,1.79999995231628,-0.000120649856398813,,381.779815673828,0.262891709804535,0.577350258827209,,0.333333343267441,402.901947021484,0.00435938173905015,,0.0,62.0,478.589752197266,0.0,0.0,36.0,320.166900634766,0.81649661064148,0.0
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,37.8926086425781,0.288675129413605,0.0,0.0,0.5,0.0263523142784834,0.0,0.0,0.0,0.0186339002102613,31.0,0.0,3.0,0.5,0.0,0.0,70.0299987792969,0.0,0.0,0.0,53.310001373291,3.13991904258728,7.90892601013184,1.3216814994812,6.16246128082275,2.0,0.589670360088348,7.21349287033081,0.0,0.0,1.0,0.194963529706001,4.99156379699707,3.49827718734741,0.0789344683289528,2.77005553245544,0.0,2.49827718734741,0.0,0.231235846877098,0.0,2.18252205848694,0.0,0.0,0.0,0.0,6.0,-0.199081853032112,0.0,0.866025388240814,0.0,0.0,1.0,0.0,3.20000004768372,0.109469585120678,0.0,0.577350258827209,0.0,0.333333343267441,0.0,0.0,0.0,5.33333349227905,-0.0193323809653521,0.0,143.075759887695,0.0456435456871986,0.40824830532074,1.0,0.0,128.020935058594,-0.00667327595874667,0.0,0.0,32.0,116.228851318359,0.0,0.0,20.0,68.804931640625,0.288675129413605,1.0
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,1075.4404296875,3.45401000976562,5.0,4.3356409072876,0.333333343267441,0.91360330581665,0.0,6.39426708221436,0.0,1.06673061847687,316.0,0.0,25.0,13.0106897354126,1.11805987358093,0.0,370.059997558594,0.0518340393900871,0.0,0.0881382301449776,43.3699989318848,10.4811973571777,36.1089019775391,5.69029808044434,24.8407764434814,0.0,4.27145290374756,36.9063415527344,0.0,2.0,0.0,2.69974112510681,13.1209554672241,38.7280426025391,1.76791286468506,8.55855083465576,0.0,34.7267036437988,7.0,0.232480511069298,1.06872153282166,7.91611242294312,0.151374712586403,0.0,0.0,0.0,14.4099721908569,-0.0574504658579826,0.533206284046173,6.07945203781128,0.0,0.291233360767365,0.0,3.08133912086487,6.43787002563477,-0.0544153526425362,0.22688926756382,4.59700202941895,12.0,0.0,0.0,0.0,3.56158638000488,3.99583768844604,0.0108154136687517,2.0,1047.96740722656,0.591416001319885,1.39516818523407,1.0,2.30855226516724,1191.30029296875,-0.0737953186035156,0.0,1.36995851993561,667.0,1572.40515136719,0.0509984381496906,0.284517794847488,90.0,1460.42578125,2.78576731681824,0.0
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%29,1886.13647460938,5.23067235946655,1.0,7.55215978622437,0.0,1.17085099220276,0.0,6.08364343643188,0.0,1.62696886062622,307.0,0.0,31.0,8.4934778213501,1.97110533714294,0.0,1102.06994628906,0.0801875367760658,0.0,0.118465080857277,121.839996337891,10.2735023498535,21.5199165344238,6.18140935897827,22.8280372619629,1.0,4.7612886428833,33.8217811584473,2.0,0.0,0.0,3.44855713844299,13.4054126739502,35.1265335083008,2.51151442527771,9.14786720275879,0.0,31.1541519165039,5.0,0.331382423639297,1.75686252117157,8.48842716217041,0.213173180818558,0.0,0.0,0.0,13.9591836929321,-0.218105524778366,0.997799277305603,7.0207691192627,0.0,0.40759339928627,0.0,8.66150188446045,5.78000020980835,0.0462476462125778,0.55283260345459,6.17600011825562,5.0,0.0,0.0,2.0,4.92845678329468,2.88000011444092,-0.00252450932748616,0.0,1365.42236328125,0.578846037387848,1.36557853221893,0.0,3.52726078033447,1621.07409667969,0.0320469290018082,4.0,2.1840455532074,670.0,2306.42822265625,0.093932494521141,0.328532844781876,102.0,2340.3525390625,3.07395315170288,2.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,2.97489356994629,18.4255065917969,1.60356748104095,5.90347480773926,0.0,0.909137308597565,8.71275329589844,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.104592353105545,0.0,0.70710676908493,0.0,0.0,0.0,0.0,3.0,-0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,91.8749542236328,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,4.0,24.6561908721924,0.0,0.0,6.0,0.0,0.0,0.0
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InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,121.230690002441,0.0,0.0,0.0,0.333333343267441,0.0,0.0,4.50879764556885,5.0,0.0,74.0,0.0,5.0,0.0,0.0,0.0,385.019989013672,0.0,1.0,0.0,29.4599990844727,5.39099597930908,9.54893779754639,3.10068488121033,7.99627590179443,0.0,1.68953263759613,6.99627590179443,4.0,0.0,1.0,0.877853214740753,6.24264049530029,6.10656118392944,0.413011431694031,3.91421365737915,0.0,4.66418409347534,0.0,0.269802421331406,0.219874396920204,2.41421365737915,0.0,0.0,0.0,0.0,8.0,-0.116315901279449,0.104443646967411,1.45710682868958,0.0,0.0,1.76976454257965,0.0,7.0,-0.0998470187187195,0.0322748608887196,0.853553414344788,0.0,0.0,0.0,2.0,0.478553384542465,7.19999980926514,0.111926056444645,0.0,251.499176025391,0.0,0.0,1.0,0.25,229.997955322266,-0.023603105917573,0.0,0.125,84.0,196.198394775391,0.0,0.0,26.0,158.408325195312,0.0,0.0
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,286.608489990234,0.348461717367172,0.0,0.246399641036987,0.0,0.113807119429111,1.0,6.10058832168579,4.0,0.0743570029735565,137.0,0.0,9.0,0.0,0.0525783412158489,0.0,566.030029296875,0.0,2.0,0.0,32.6699981689453,7.28580331802368,12.4944448471069,4.0146689414978,11.1906356811523,1.0,2.47290444374084,11.218207359314,1.0,1.0,0.0,1.35311305522919,8.52709770202637,10.2179288864136,0.699366331100464,5.30806064605713,0.0,7.66446256637573,0.0,0.242558270692825,0.360025495290756,3.71630859375,0.0,0.0,0.125,1.0,11.0,-0.122599929571152,0.171420574188232,2.49740028381348,0.0,0.0,3.32753610610962,0.0,8.10000038146973,-0.0325556173920631,0.0840241983532906,1.30047678947449,0.0,0.0,0.0,4.0,0.794575989246368,7.90123462677002,0.0491257160902023,0.0,440.103668212891,0.115470051765442,0.288675129413605,0.0,0.473461717367172,425.020660400391,-0.00329730822704732,0.0,0.267537385225296,206.0,413.209442138672,0.0,0.0,40.0,355.222473144531,0.492799282073975,0.0
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%2C1-2H3,1331.70654296875,4.12112474441528,6.0,5.2467827796936,0.0,0.945359408855438,0.0,5.46963167190552,0.0,1.10783922672272,264.0,0.0,28.0,15.0080585479736,1.17347240447998,0.0,919.039978027344,0.0481125228106976,2.0,0.0714758932590485,70.5,10.4352989196777,20.268913269043,5.52816295623779,20.660737991333,0.0,3.91345882415771,27.9931087493896,0.0,0.0,0.0,2.800288438797,13.1209554672241,31.100040435791,1.78141415119171,8.65139675140381,0.0,23.9931087493896,6.0,0.340085357427597,1.17809188365936,7.43748807907104,0.136082768440247,0.0,0.111111111938953,0.0,14.4099721908569,-0.178155511617661,0.634576857089996,6.52149343490601,0.0,0.310875236988068,2.41317749023438,5.26933193206787,6.43787002563477,-0.0531510189175606,0.333140581846237,4.89777135848999,10.0,2.7623987197876,0.0,0.0,3.8245849609375,3.32179927825928,0.0924159958958626,0.0,1113.48059082031,0.451184451580048,1.13807117938995,2.0,2.57619261741638,1281.28930664062,-0.0247300174087286,0.0,1.61506271362305,613.0,1750.05871582031,0.0670614913105965,0.319035589694977,90.0,1759.42346191406,2.99437594413757,0.0
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%29,1006.52691650391,3.67258810997009,0.0,5.36710071563721,0.0,1.14936113357544,1.0,5.41658639907837,6.0,1.88137233257294,166.0,0.0430331490933895,21.0,8.9062271118164,2.49494576454163,0.0,974.039978027344,0.219020053744316,0.0,0.315344512462616,53.7000007629395,8.42190551757812,15.4399518966675,5.70203447341919,17.3294811248779,1.0,4.62896919250488,25.5756320953369,3.0,0.0,0.0,3.7165515422821,9.54360580444336,23.1880264282227,3.01035833358765,6.84333658218384,0.078567422926426,16.3570995330811,0.0,0.229221642017365,2.3822820186615,6.28625202178955,0.37359693646431,0.0,0.0,1.0,9.2421875,-0.166599407792091,1.39094066619873,5.43360376358032,0.25,0.648104131221771,0.0,2.80396580696106,3.53875231742859,0.0858691334724426,0.935019969940186,4.78612565994263,0.0,0.0,0.0,6.0,4.15251350402832,1.546875,-0.0481136068701744,0.0,984.851196289062,0.47747141122818,0.894173979759216,0.0,2.7225456237793,1181.72888183594,0.00713324500247836,2.0,1.9376163482666,272.0,1709.78369140625,0.0940491408109665,0.191638320684433,78.0,1499.60827636719,2.1363730430603,1.0
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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%29,1200.443359375,4.44344043731689,4.0,5.24973821640015,0.75394743680954,0.806065320968628,0.338061690330505,1.31037068367004,0.0,0.953585743904114,353.0,0.113077633082867,26.0,5.87101554870605,0.902746856212616,0.0,245.110000610352,0.107108667492867,0.0,0.111772589385509,132.679992675781,10.1042881011963,34.8117256164551,5.70082187652588,29.0190601348877,1.0,4.18003606796265,48.0468826293945,3.0,2.0,1.0,2.70586347579956,14.9138488769531,39.6226654052734,1.82236266136169,9.26987552642822,0.235702261328697,36.2425765991211,3.0,0.809455096721649,1.01451373100281,9.51916122436523,0.287457466125488,0.0,0.0,0.0,16.3718814849854,-0.431308269500732,0.604545474052429,6.87029600143433,0.0,0.464041620492935,0.0,3.38654565811157,6.40582704544067,-0.133136212825775,0.34177154302597,4.6957893371582,0.0,0.0,0.0,4.0,3.31979608535767,4.25,0.298081129789352,0.0,990.612731933594,0.520062506198883,2.60760712623596,0.0,2.4961793422699,1159.65246582031,-0.279452115297318,0.0,1.60859644412994,894.0,1606.17761230469,0.0454271920025349,0.86237245798111,104.0,1282.30590820312,4.50703191757202,1.0
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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%2C3H2,27.6939754486084,0.433012694120407,0.0,0.40824830532074,0.0,0.144337564706802,0.0,6.08364343643188,5.0,0.153093114495277,45.0,0.0,5.0,3.04182171821594,0.144337564706802,0.0,247.009994506836,0.0883883461356163,0.0,0.0360843911767006,17.0699996948242,4.44378232955933,7.77446889877319,2.91123104095459,7.33209180831909,0.0,2.09933519363403,8.66418361663818,0.0,1.0,0.0,1.4112309217453,5.11288404464722,5.66418409347534,0.946114242076874,3.3938467502594,0.0,1.33209192752838,0.0,0.119860500097275,0.632392168045044,2.74318218231201,0.102062076330185,0.0,0.0,0.0,5.14285707473755,-0.0240863692015409,0.0721687823534012,1.89384686946869,0.0,0.102062076330185,0.0,0.0,2.34375,-0.0319590643048286,0.0,1.30671286582947,1.0,0.0,0.0,5.0,0.901047587394714,1.5,-0.00359773938544095,0.0,282.326141357422,0.102062076330185,0.288675129413605,0.0,0.20412415266037,292.196197509766,-0.000287080794805661,0.0,0.0,42.0,321.069000244141,0.0,0.0,30.0,188.0625,0.40824830532074,1.0
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InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,68.0893936157227,0.40824830532074,0.0,0.20412415266037,0.0,0.0816496610641479,0.0,0.333333343267441,1.0,0.0471249334514141,45.0,0.0,5.0,1.41421353816986,0.0129099441692233,0.0,127.029998779297,0.0,0.0,0.0,52.8199996948242,3.83320450782776,8.90892601013184,1.77659249305725,6.99655437469482,2.0,0.861858248710632,7.60520935058594,0.0,0.0,2.0,0.415282636880875,5.69867038726807,6.16246128082275,0.136997327208519,3.30806040763855,0.0,4.10656118392944,0.0,0.252474099397659,0.0288675129413605,2.30209517478943,0.0,0.0,0.0,0.0,7.0,-0.194807887077332,0.0,1.47839784622192,0.0,0.0,1.0,0.0,4.16666650772095,0.124365128576756,0.0,0.696923434734344,1.0,0.5,0.0,0.0,0.20412415266037,3.83999991416931,-0.0796011835336685,0.0,208.66081237793,0.0577350258827209,0.288675129413605,0.0,0.0,195.483169555664,0.0245409421622753,0.0,0.0,50.0,185.570205688477,0.0,0.0,24.0,136.511138916016,0.492799282073975,1.0
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%29,866.182556152344,3.01090502738953,4.0,3.33648824691772,0.666666686534882,0.661933183670044,0.338061690330505,1.31037068367004,0.0,0.826438367366791,215.0,0.113077633082867,18.0,5.69378614425659,0.70060408115387,0.0,274.079986572266,0.111281804740429,0.0,0.119003258645535,138.139999389648,8.15331840515137,24.89111328125,4.75172996520996,22.1354160308838,0.0,3.43533277511597,31.9098377227783,2.0,2.0,0.0,2.42537569999695,10.8364992141724,26.0728435516357,1.62788236141205,7.20270872116089,0.235702261328697,22.8837566375732,3.0,0.369802713394165,0.845230400562286,6.42463445663452,0.287457466125488,0.0,0.0,0.0,11.484375,-0.196324601769447,0.508405804634094,5.28236150741577,0.125,0.499262422323227,0.0,2.52506470680237,4.88842964172363,-0.0423004776239395,0.251451313495636,3.99895071983337,0.0,0.0,0.0,4.0,2.63897085189819,2.57142853736877,0.155019819736481,0.0,858.672119140625,0.35037836432457,1.03745746612549,0.0,2.04432225227356,991.879455566406,-0.122808493673801,1.0,1.077632188797,384.0,1340.83959960938,0.0239986199885607,0.25,76.0,993.441223144531,2.38468384742737,0.0
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%29,1560.09875488281,7.24003458023071,1.0,8.61607551574707,0.0,1.46950852870941,0.0,6.94562911987305,1.0,2.1247763633728,210.0,0.0,31.0,7.5181999206543,1.86323297023773,0.0,628.049987792969,0.0445750132203102,1.0,0.0474097840487957,82.25,9.29096126556396,20.0433826446533,5.26710891723633,19.6610164642334,2.0,3.77830338478088,29.570405960083,1.0,,,2.96345019340515,12.4662551879883,35.3180313110352,1.9982715845108,8.10822582244873,0.0,35.7520942687988,5.0,0.415953427553177,1.08343553543091,7.17953109741211,0.150174587965012,0.0,0.0,,13.4320983886719,-0.294875830411911,0.519090533256531,6.324462890625,0.0,0.25716707110405,1.63976919651031,2.67269611358643,5.32544374465942,0.26962611079216,0.242734625935555,5.65824890136719,5.0,1.17348229885101,0.5,1.0,3.53914260864258,2.29072308540344,-0.326041221618652,,1080.85302734375,0.551823198795319,1.29103946685791,,2.31121063232422,1282.33203125,0.146636709570885,0.0,1.17533838748932,458.0,1854.34838867188,0.175469577312469,0.635379731655121,88.0,2014.71813964844,3.75820827484131,3.0
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,109.178558349609,1.09341299533844,2.0,1.02022004127502,0.0,0.20674255490303,0.0,1.0,0.0,0.235394597053528,54.0,0.0,7.0,2.14913988113403,0.176258653402328,0.0,88.0400009155273,0.0166666675359011,0.0,0.0298142395913601,84.8099975585938,4.83798217773438,15.6221981048584,2.44545483589172,10.666618347168,2.0,1.61483955383301,15.8048448562622,0.0,0.0,1.0,0.843632221221924,5.98312759399414,11.336124420166,0.508315861225128,3.78769373893738,0.0,7.77965068817139,2.0,0.217491880059242,0.229576617479324,3.37694931030273,0.0833333358168602,0.0,0.0,0.0,6.125,-0.164597168564796,0.081989161670208,2.19858479499817,0.0,0.16666667163372,0.0,0.5,2.51999998092651,0.126476287841797,0.0,1.73736357688904,1.0,0.0,0.0,0.0,0.971404492855072,1.79999995231628,-0.108617559075356,0.0,377.447143554688,0.191899105906487,0.577350258827209,0.0,0.451184451580048,397.783996582031,0.037992499768734,0.0,0.0,61.0,466.390472412109,0.0,0.0,36.0,316.25390625,0.741581618785858,0.0
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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%2C14H2,691.388488769531,2.1989119052887,4.0,2.88035488128662,0.0,0.568750560283661,0.0,9.90748405456543,0.0,0.630112171173096,200.0,0.0,18.0,14.0599384307861,0.66829913854599,0.0,443.019989013672,0.0555555559694767,0.0,0.0543142966926098,26.0200004577637,7.57411670684814,15.8620319366455,4.37039184570312,15.7479705810547,0.0,3.12890148162842,21.4959411621094,0.0,0.0,0.0,2.08823871612549,9.96625518798828,19.4959411621094,1.31790840625763,6.75402021408081,0.0,12.7479705810547,8.0,0.0788629651069641,0.904654324054718,6.03990364074707,0.16666667163372,0.0,0.0,0.0,10.5155553817749,-0.0251874234527349,0.422776013612747,4.7876935005188,0.0,0.262891709804535,0.0,1.89484846591949,4.67999982833862,-0.0131976027041674,0.20915088057518,3.51453518867493,10.0,0.0,0.0,0.0,3.00613451004028,2.75,-0.00098565744701773,0.0,797.421142578125,0.325885802507401,0.910683631896973,0.0,1.83991479873657,903.734252929688,0.000252282421570271,0.0,1.04034233093262,315.0,1182.00427246094,0.0277777779847383,0.0833333358168602,70.0,1052.47521972656,1.75930559635162,0.0
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,144.633926391602,1.20710682868958,0.0,0.804737865924835,0.0,0.203561648726463,1.0,1.0,2.0,0.151606187224388,63.0,0.0,9.0,0.81649661064148,0.0591247007250786,0.0,153.059997558594,0.0,0.0,0.0,96.9800033569336,4.61131620407104,12.4033708572388,2.21224331855774,10.0761938095093,0.0,1.25200533866882,11.8510341644287,2.0,1.0,2.0,0.654852211475372,7.27602100372314,11.7955665588379,0.280117720365524,4.21874380111694,0.0,10.0438623428345,0.0,0.255220711231232,0.065618097782135,3.20102000236511,0.0,0.0,0.0,1.0,9.0,-0.131692856550217,0.0,2.12665247917175,0.5,0.0,0.0,0.0,4.83950614929199,0.0570121109485626,0.0,1.37965285778046,0.0,0.0,0.0,0.0,0.537457466125488,3.55555558204651,-0.0194794684648514,0.0,261.248962402344,0.120710678398609,0.5,0.0,0.0,263.628570556641,-0.117917880415916,0.0,0.0,96.0,284.332672119141,0.0158113874495029,0.16666667163372,34.0,241.509704589844,1.08925569057465,1.0
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InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,352.019012451172,1.95425176620483,2.0,2.71106457710266,0.5,0.441986858844757,0.0,6.63197565078735,2.0,0.569400668144226,108.0,0.0,14.0,8.44211196899414,0.627074122428894,0.0,290.019989013672,0.0532932952046394,0.0,0.0708615332841873,44.4799995422363,6.04011106491089,12.5489377975464,3.64682960510254,12.9962759017944,1.0,2.58179330825806,18.1028366088867,0.0,1.0,0.0,1.79486393928528,7.68179845809937,15.6604595184326,1.22033607959747,5.36017322540283,0.0,8.99627590179443,4.0,0.244870468974113,0.839010834693909,4.72284078598022,0.151374712586403,0.0,0.0,0.0,7.63888883590698,-0.141916289925575,0.366250514984131,3.80187177658081,0.0,0.282117545604706,0.0,1.65096366405487,3.1640625,0.0529459789395332,0.177149802446365,3.1080687046051,5.0,0.0,0.0,2.0,2.60960268974304,1.60000002384186,-0.0294161457568407,0.0,552.516235351562,0.219913199543953,0.622008442878723,1.0,1.43704426288605,629.067138671875,-0.00431009288877249,0.0,0.811929047107697,144.0,830.081115722656,0.0240562614053488,0.0833333358168602,56.0,700.335083007812,1.29197371006012,1.0
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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%29,1634.92407226562,5.60223436355591,2.0,8.64026355743408,0.0,1.81319415569305,0.0,3.96540641784668,0.0,2.75430274009705,193.0,0.0416666679084301,28.0,8.77423095703125,3.79187703132629,2.0,985.030029296875,0.151780605316162,2.0,0.310428500175476,,9.61880207061768,17.079963684082,5.88675117492676,18.8309268951416,1.0,4.91851806640625,28.6894702911377,2.0,0.0,0.0,3.9448356628418,11.2840929031372,29.8280372619629,3.04431939125061,7.68154048919678,0.078567422926426,24.7170867919922,4.0,0.133231282234192,2.26565742492676,7.23468542098999,0.33052721619606,0.0,0.200000002980232,0.0,11.1111106872559,-0.0559592358767986,1.29986035823822,6.5051121711731,0.0,0.722711324691772,1.53652906417847,10.8793230056763,4.03292179107666,0.00576782831922174,0.719668924808502,5.64928913116455,5.0,5.373779296875,0.0,2.0,4.66413497924805,1.67521369457245,-0.0591857060790062,0.0,1230.45788574219,0.753454327583313,1.21379792690277,0.0,3.25181150436401,1498.69592285156,0.0498686246573925,2.0,2.19213104248047,380.0,2247.361328125,0.217503532767296,0.451980829238892,90.0,2175.35107421875,3.29127097129822,1.0
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,381.661987304688,2.45438528060913,3.0,2.79714465141296,0.0,0.460541039705276,0.447213590145111,2.44948983192444,1.0,0.51336658000946,122.0,0.0288675129413605,15.0,6.89817905426025,0.456104904413223,0.0,268.049987792969,0.0573895946145058,0.0,0.0598532035946846,71.5999984741211,5.96753835678101,14.6289024353027,3.29040050506592,14.937858581543,0.0,2.30379605293274,20.7957534790039,0.0,2.0,0.0,1.56345641613007,8.55204200744629,17.3254795074463,0.991229474544525,5.7708568572998,0.117851130664349,12.1869115829468,3.0,0.161649778485298,0.575786948204041,5.26821231842041,0.234708055853844,0.0,0.0,0.0,8.59171581268311,-0.0760016813874245,0.278864115476608,4.27305269241333,0.0,0.301472395658493,0.0,1.65096366405487,3.3950617313385,0.0233525708317757,0.132066547870636,3.34434509277344,6.0,0.0,0.0,0.0,2.39255237579346,1.70132327079773,-0.028472488746047,0.0,535.187744140625,0.240902841091156,0.833333313465118,0.0,1.65623784065247,624.727905273438,-0.0242329686880112,2.0,1.08928072452545,188.0,851.100280761719,0.0290892664343119,0.25,62.0,657.399475097656,1.93999695777893,0.0
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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,2816.2841796875,15.9072532653809,0.0,26.2001781463623,0.0,9.21094512939453,0.0,1.0,0.0,16.0753898620605,166.0,0.137066692113876,42.0,4.47979211807251,26.106128692627,4.0,304.070007324219,0.685173511505127,0.0,2.18948459625244,0.0,13.3240051269531,70.9892730712891,7.55035066604614,32.6621627807617,0.0,8.28638744354248,73.9405517578125,0.0,0.0,0.0,8.60579872131348,12.8009653091431,144.78271484375,6.59653854370117,7.70324802398682,0.179558381438255,118.978088378906,0.0,0.302197933197021,4.82770586013794,8.45464515686035,0.786638617515564,0.0,0.0,0.0,12.055401802063,-0.00938520021736622,3.05369520187378,8.77745246887207,0.0,2.36799788475037,0.0,5.08567523956299,2.93877553939819,-0.0841009095311165,1.55455756187439,7.15872097015381,4.0,0.0,0.0,2.0,5.42301988601685,0.900890529155731,-0.153267174959183,7.0,2293.88208007812,2.70293641090393,2.61046195030212,0.0,3.6037712097168,3031.349609375,0.0142642995342612,0.0,2.03003001213074,388.0,5338.248046875,2.69271945953369,2.42120456695557,108.0,5204.19580078125,8.76909351348877,2.0
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InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,718.500915527344,1.96420383453369,4.0,2.76322031021118,0.0,0.554505228996277,0.0,8.69190216064453,0.0,0.540796756744385,240.0,0.0,18.0,12.3619976043701,0.602014720439911,0.0,466.029998779297,0.0555555559694767,0.0,0.0702150091528893,35.25,8.73829460144043,23.8472099304199,4.9066047668457,18.7821063995361,0.0,3.56145358085632,26.5642127990723,0.0,0.0,0.0,2.18141603469849,10.6733617782593,23.5642127990723,1.30057799816132,7.23718357086182,0.0,14.7821063995361,8.0,0.158145248889923,0.918176889419556,6.48749780654907,0.16666667163372,0.0,0.0,0.0,11.484375,-0.0615888610482216,0.361859768629074,4.93752384185791,0.0,0.284517794847488,0.0,1.53261888027191,5.36507940292358,-0.013026176020503,0.180626302957535,3.60103964805603,12.0,0.0,0.0,0.0,3.21497464179993,3.5,-0.0063239554874599,1.0,867.363525390625,0.421290040016174,0.98559856414795,1.0,1.65425360202789,963.750732421875,-0.0619644075632095,0.0,1.06531405448914,404.0,1225.615234375,0.0,0.0,74.0,1046.67150878906,1.62954914569855,0.0
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%29,1684.88427734375,6.55718564987183,6.0,9.29257202148438,0.730296730995178,1.24337410926819,0.0,4.52188587188721,0.0,1.37565720081329,465.0,0.0,38.0,14.4383792877197,1.51420867443085,0.0,472.100006103516,0.0481125228106976,0.0,0.0817336365580559,80.6699981689453,12.2593088150024,40.4512176513672,6.53469562530518,31.2985782623291,1.0,4.89344024658203,51.6930084228516,1.0,3.0,1.0,3.17750811576843,18.0685501098633,52.8098297119141,2.01516962051392,11.0912427902222,0.0,49.9362373352051,6.0,0.671149611473083,1.30798602104187,11.3438882827759,0.136082768440247,0.0,0.0,0.0,20.3136005401611,-0.316678464412689,0.613401293754578,7.9840874671936,0.0,0.276854544878006,0.0,6.48384094238281,8.13148307800293,0.0776693597435951,0.331163734197617,6.15186405181885,10.0,0.0,0.0,0.0,5.14406204223633,5.25,0.0330509319901466,1.0,1216.50219726562,0.727733850479126,3.05568814277649,1.0,3.12564563751221,1424.49877929688,-0.3865966796875,0.0,2.19868588447571,1421.0,1982.07556152344,0.116858467459679,0.878584921360016,124.0,2007.41613769531,5.11621618270874,1.0
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,3.01999998092651,0.0,0.0,0.0,0.0,3.26778674125671,19.4255065917969,1.38389337062836,6.90347480773926,0.0,0.566946685314178,5.90347480773926,0.0,0.0,0.0,0.321428567171097,3.41421365737915,8.71275329589844,0.0,1.91421353816986,0.0,0.0,0.0,0.0173531658947468,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.0043382914736867,0.0,0.5,0.0,0.0,0.0,0.0,3.0,-0.00867658294737339,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0043382914736867,2.0,120.742179870605,0.0,0.0,0.0,0.0,95.7451095581055,0.0,0.0,0.0,10.0,58.8698501586914,0.0,0.0,10.0,23.4958324432373,0.0,0.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,225.708770751953,2.62132024765015,0.0,0.0,0.0,2.5574369430542,0.0,3.0,4.0,3.27932834625244,48.0,0.0,12.0,0.0,0.0,0.0,252.039993286133,0.0,0.0,0.0,40.4599990844727,8.15077590942383,97.0651168823242,4.82412958145142,19.9695358276367,0.0,3.20495796203613,21.9695358276367,4.0,0.0,2.0,3.6167619228363,7.3284273147583,47.9086036682129,1.89259576797485,4.24264049530029,0.0,81.4804611206055,0.0,0.238225370645523,0.0,2.91421365737915,0.0,0.0,0.0,0.0,9.0,-0.0544596798717976,0.0,3.0,0.0,0.0,0.0,0.0,3.92000007629395,0.0673163533210754,0.0,1.5,0.0,0.0,0.0,0.0,0.0,2.0,-0.313291847705841,0.0,602.619079589844,0.70710676908493,0.70710676908493,0.0,0.0,622.653137207031,0.181322500109673,0.0,0.0,88.0,749.134826660156,0.0,0.0,36.0,653.450317382812,2.12132024765015,0.0
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,56.0203437805176,0.20412415266037,0.0,0.20412415266037,0.5,0.16666667163372,0.0,0.0,1.0,0.0745356008410454,47.0,0.0,4.0,1.0,0.0304290316998959,1.0,183.029998779297,0.0,2.0,0.0,38.6599998474121,4.54816722869873,8.90892601013184,2.21677231788635,7.43902397155762,0.0,1.76414859294891,7.27274608612061,3.0,1.0,0.0,0.460573554039001,5.69867038726807,5.16246128082275,0.179500222206116,3.27005553245544,0.0,3.66446256637573,0.0,0.0988028720021248,0.0608580633997917,2.53607535362244,0.0,0.0,0.5,0.0,7.0,-0.0633709132671356,0.0,1.13502776622772,0.0,0.0,1.0,0.0,4.16666650772095,0.0365481041371822,0.0,0.61237245798111,0.0,2.0,0.0,0.0,0.40824830532074,6.0,-0.0186936315149069,0.0,183.268737792969,0.40824830532074,0.40824830532074,1.0,0.0,170.179931640625,-0.00326011050492525,0.0,0.0,52.0,160.31867980957,0.0,0.0,24.0,91.6969985961914,0.288675129413605,0.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,0.0,0.0,0.0,0.0,0.283473342657089,0.0,0.0,1.0,0.0,19.0,0.0,2.0,1.0,0.0,0.0,101.01000213623,0.0,1.0,0.0,0.0,4.0481071472168,12.7127532958984,2.00889039039612,5.95173740386963,1.0,1.35799860954285,5.95173740386963,2.0,0.0,0.0,0.684365212917328,4.28445720672607,5.90347480773926,0.0,2.27005553245544,0.0,0.0,0.0,0.0495115518569946,0.0,1.80209517478943,0.0,0.0,0.5,0.0,5.0,-0.0277536027133465,0.0,0.81649661064148,0.0,0.0,1.0,0.0,2.25,0.00625614169985056,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,-0.00325831468217075,1.0,201.709381103516,0.25,0.40824830532074,0.0,0.0,177.395156860352,0.0,0.0,0.0,18.0,155.535827636719,0.0,0.0,16.0,61.1233901977539,0.40824830532074,1.0
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,20.2299995422363,3.82538819313049,48.0325584411621,2.20495796203613,8.98476791381836,0.0,1.20558726787567,7.9847674369812,2.0,0.0,1.0,0.439155042171478,3.41421365737915,8.86197566986084,0.0,1.91421353816986,0.0,0.0,0.0,0.126469030976295,0.0,1.0,0.0,0.0,0.0,0.0,4.0,-0.0336287319660187,0.0,0.5,0.0,0.0,0.0,0.0,3.0,-0.0576647855341434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0280589982867241,0.0,138.397537231445,0.0,0.0,0.0,0.0,109.268714904785,0.0,0.0,0.0,10.0,64.3463668823242,0.0,0.0,10.0,24.1673145294189,0.0,0.0
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%29,2932.30615234375,16.669075012207,0.0,29.0289497375488,0.0,8.7282886505127,0.0,0.0,0.0,14.6585521697998,188.0,0.0729166641831398,46.0,0.0,22.8885707855225,4.0,234.100006103516,0.54183828830719,0.0,1.89923989772797,74.5999984741211,13.168984413147,68.374397277832,6.99517583847046,33.0387916564941,2.0,7.53335857391357,73.9143829345703,0.0,2.0,2.0,7.72673320770264,14.9641017913818,145.584228515625,5.53736019134521,8.45213508605957,0.0833333358168602,129.548065185547,0.0,0.657990097999573,3.75348925590515,9.30733489990234,0.588782012462616,0.0,0.0,0.0,15.3900003433228,-0.121664300560951,2.00239324569702,8.54344654083252,0.0,2.0444324016571,0.0,7.18623638153076,4.01388883590698,0.114036560058594,0.71689248085022,7.15808343887329,2.0,0.0,0.0,1.0,5.76642847061157,1.36979782581329,-0.171507894992828,6.0,2100.45629882812,2.56434440612793,3.01980042457581,0.0,3.09830212593079,2755.24291992188,-0.719654262065887,0.0,1.31312894821167,540.0,4812.90283203125,2.61752843856812,2.50982856750488,112.0,4915.38671875,9.0721492767334,4.0
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,586.114501953125,1.18728744983673,2.0,1.33742988109589,0.0,0.27578341960907,0.0,12.7378730773926,0.0,0.304558366537094,212.0,0.0,15.0,7.16293048858643,0.280080646276474,0.0,547.02001953125,0.0641500279307365,0.0,0.0320750139653683,24.0599994659424,7.77350282669067,14.7199764251709,4.57136726379395,15.6923589706421,0.0,2.98205089569092,18.9971122741699,0.0,0.0,0.0,1.89875328540802,9.63998222351074,16.3294811248779,1.18730998039246,6.94948959350586,0.0,10.9971113204956,10.0,0.0307658463716507,0.758903026580811,5.58542203903198,0.20412415266037,0.0,0.0,0.0,10.5155553817749,2.0498780941125e-05,0.264043152332306,4.43265295028687,0.0,0.144337564706802,0.0,0.333333343267441,5.77777767181396,-0.0190107207745314,0.143186122179031,3.42303419113159,12.0,0.0,0.0,0.0,2.70790815353394,3.59183669090271,-0.00110895384568721,0.0,777.114624023438,0.16666667163372,0.40824830532074,0.0,1.28445708751678,848.119384765625,0.00349704502150416,2.0,0.870790839195251,343.0,1019.50439453125,0.0,0.0,66.0,855.850769042969,0.866025388240814,0.0
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InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,129.017608642578,0.348461717367172,0.0,0.288675129413605,0.0,0.117568746209145,0.0,3.14734530448914,3.0,0.0831336602568626,63.0,0.0,6.0,0.0,0.0742212012410164,0.0,305.029998779297,0.0,1.0,0.0,46.3300018310547,5.13148260116577,9.49444484710693,2.77543449401855,8.02445030212402,0.0,1.69678902626038,8.05202198028564,2.0,1.0,0.0,0.905259847640991,6.40577745437622,7.21792840957642,0.3933926820755,3.80806040763855,0.0,4.66446256637573,0.0,0.191603481769562,0.219841986894608,2.65564846992493,0.0,0.0,0.0,1.0,8.0,-0.126739531755447,0.0372678004205227,1.74740028381348,1.0,0.0,1.70914804935455,0.0,5.14285707473755,0.0497457943856716,0.0,0.75670999288559,0.0,0.0,0.0,2.0,0.492799282073975,5.0,-0.0135311232879758,0.0,286.040374755859,0.105409257113934,0.288675129413605,0.0,0.144337564706802,272.270477294922,-0.00485982652753592,0.0,0.0,76.0,260.468963623047,0.0,0.0,28.0,200.39958190918,0.492799282073975,0.0
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