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

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InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.725428819656372,0.274571180343628,0.671947419643402,-0.254328727722168,131.931213378906,348.567932128906,-122.204727172852,0.0270405281335115,216.636703491211,0.296509265899658,-14.3232946395874,21.522518157959,63.3928298950195,0.0733125284314156,27.3162460327148,-58.7192649841309,35.2266044616699,34.357479095459,-6.88233089447021,0.926687479019165,445.272521972656,167.486587524414,2.0
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InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.603972434997559,0.396027565002441,0.624999463558197,-0.409815102815628,184.458526611328,281.313415527344,-190.88037109375,0.0519541017711163,96.8548889160156,0.348272353410721,-21.2371616363525,12.2520704269409,85.9156112670898,0.15639516711235,45.4359245300293,-88.906723022461,72.844482421875,30.7899303436279,-9.89167404174805,0.843604803085327,392.927459716797,131.027908325195,2.0
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InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.788709819316864,0.211290210485458,1.05507707595825,-0.282648265361786,108.886054992676,406.452819824219,-145.659637451172,0.0377849750220776,297.566741943359,0.258870452642441,-22.7104892730713,26.6541404724121,56.1132164001465,0.131469264626503,42.1825561523438,-75.0640716552734,67.751220703125,40.3818588256836,-11.7035980224609,0.868530750274658,447.587646484375,209.4609375,1.0
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.323304235935211,0.676695764064789,0.236613601446152,-0.495246887207031,207.619277954102,99.1940536499023,-151.948348999023,0.0429327674210072,-108.425231933594,0.532485544681549,-30.022388458252,4.53962087631226,63.700366973877,0.214302033185959,43.1947326660156,-46.6197814941406,65.7507171630859,12.8623790740967,-9.21126937866211,0.785697996616364,241.062622070312,30.4340591430664,1.0
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,,,,,,0.86641401052475,,,,,,28.233585357666,,,,,3.0
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.402237892150879,0.597762107849121,0.379561752080917,-0.564063310623169,226.151184082031,152.178558349609,-213.401916503906,0.0240958482027054,-73.9726257324219,0.379169851541519,-31.4103889465332,9.0712423324585,85.5597152709961,0.0862453430891037,40.5265655517578,-80.7362899780273,32.6291770935059,22.5307579040527,-11.8834838867188,0.913754642009735,345.700561523438,57.5736694335938,0.0
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InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.929199576377869,0.070800393819809,0.65975147485733,-0.0502697862684727,28.0465354919434,368.088775634766,-19.9136371612549,0.0373460799455643,340.042236328125,0.464744687080383,-6.67410182952881,20.110933303833,11.1102228164673,0.0470631867647171,21.4682025909424,-7.88849449157715,18.6433887481689,27.8490676879883,-2.64384746551514,0.952936828136444,377.491912841797,145.812957763672,1.0
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InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.727413177490234,0.272586822509766,0.413469344377518,-0.154941245913506,91.1742553710938,243.303588867188,-51.8244132995605,0.0361776761710644,152.129333496094,0.493833303451538,-5.92555618286133,14.0052766799927,30.4957675933838,0.0206048600375652,18.0261878967285,-17.3341178894043,6.89186906814575,22.5147228240967,-1.98196721076965,0.979395151138306,327.585968017578,81.3796615600586,1.0
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,,,,,,10.6616563796997,,,,,,16.6963443756104,,,,,0.0
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.676805317401886,0.323194682598114,0.337717115879059,-0.161269977688789,122.964225769043,257.500640869141,-61.3575630187988,0.0344570614397526,134.536407470703,0.122065909206867,-6.07598495483398,10.9320697784424,46.7835693359375,0.0,19.1856861114502,-23.3443965911865,0.0,27.7879295349121,-2.31169891357422,1.0,380.464874267578,97.9699478149414,0.0
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.856052577495575,0.143947437405586,0.456810295581818,-0.0768138244748116,40.5057640075684,240.886978149414,-21.6148529052734,0.0337614268064499,200.381225585938,0.617441117763519,-8.43269920349121,13.5516910552979,11.3980283737183,0.0808026418089867,17.9329204559326,-6.08226299285889,22.7372760772705,18.5683097839355,-2.37290048599243,0.919197380542755,258.655456542969,67.7838516235352,1.0
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.705261766910553,0.294738233089447,0.458259224891663,-0.191512614488602,95.058692932129,227.460342407227,-61.7664642333984,0.0350170508027077,132.401641845703,0.554238498210907,-14.7378025054932,10.9320697784424,30.658239364624,0.144301876425743,26.0314674377441,-19.9208602905273,46.5401000976562,21.5499305725098,-4.75322198867798,0.855698108673096,275.978942871094,73.3602905273438,0.0
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.576375603675842,0.42362442612648,0.219722047448158,-0.161491274833679,133.835708618164,182.09440612793,-51.0199546813965,0.02578304708004,48.2586936950684,0.449470728635788,-21.7476921081543,7.39924192428589,42.2827301025391,0.0,29.8933334350586,-16.1187400817871,0.0,13.64075756073,-6.87075090408325,1.0,315.930114746094,57.5291023254395,0.0
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.723350405693054,0.276649564504623,0.31323429942131,-0.119798272848129,90.0160903930664,235.363372802734,-38.9798965454102,0.036282055079937,145.347290039062,0.60963761806488,-10.7915296554565,8.97244930267334,29.2893867492676,0.0979395881295204,22.5969657897949,-12.6832580566406,31.8675308227539,16.3275508880615,-3.5113422870636,0.902060389518738,293.511932373047,76.5824127197266,1.0
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.638019323348999,0.361980646848679,0.581081986427307,-0.329677194356918,133.846954345703,235.915771484375,-121.902336120605,0.0809380412101746,102.068824768066,0.420636683702469,-37.4159240722656,6.559241771698,49.4916114807129,0.471834719181061,67.3437957763672,-45.0749397277832,174.466888427734,12.6447582244873,-13.8350143432617,0.528165280818939,195.295837402344,87.2328567504883,2.0
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.751205384731293,0.248794615268707,0.315080344676971,-0.104352675378323,80.3478622436523,242.600692749023,-33.7005462646484,0.022043427452445,162.252822875977,0.714009404182434,-15.2460317611694,11.8900699615479,25.9482250213623,0.139242380857468,22.3649234771729,-10.8835420608521,44.9681282043457,16.2699298858643,-4.92368364334106,0.86075758934021,277.980407714844,78.347541809082,1.0
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.674391746520996,0.325608253479004,0.52764230966568,-0.254755020141602,120.791389465332,250.180145263672,-94.5068664550781,0.0398329831659794,129.388748168945,0.380082637071609,-20.2246532440186,14.9632768630981,44.8101654052734,0.164114236831665,35.0015563964844,-35.0593566894531,60.8817100524902,25.0767230987549,-7.50277090072632,0.835885763168335,310.089813232422,92.8097076416016,2.0
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.189849197864532,0.810150802135468,0.262490540742874,-1.12013602256775,237.382873535156,55.6278533935547,-328.211853027344,0.0313896201550961,-181.755020141602,0.272291779518127,-44.6471214294434,9.40441417694092,69.5557327270508,0.202601343393326,53.8446159362793,-96.1696014404297,59.3643684387207,10.7575855255127,-13.082085609436,0.797398626804352,233.646362304688,16.2995586395264,1.0
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.242511719465256,0.757488250732422,0.17005866765976,-0.531180262565613,316.609252929688,101.363227844238,-222.018737792969,0.0156131144613028,-215.246017456055,0.162995100021362,-33.2514724731445,11.7192420959473,132.333953857422,0.0,39.7773246765137,-92.797721862793,0.0,30.2807579040527,-13.8982000350952,1.0,417.972473144531,42.3670387268066,0.0
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.553034245967865,0.446965754032135,0.489541113376617,-0.395650178194046,190.35807800293,235.531555175781,-168.503311157227,0.0290974769741297,45.1734771728516,0.33776119351387,-28.547046661377,12.8480701446533,81.0715255737305,0.176333874464035,40.9393615722656,-71.7638092041016,75.098762512207,25.8719291687012,-12.1578912734985,0.823666155338287,350.790863037109,100.310440063477,2.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.525237858295441,0.474762141704559,0.329752892255783,-0.298063427209854,152.333343505859,168.529098510742,-95.6373596191406,0.0430021360516548,16.1957607269287,0.479131400585175,-17.7295513153076,6.31924200057983,48.8780479431152,0.064804770052433,31.527322769165,-30.6864356994629,20.7934169769287,17.8407573699951,-5.68874740600586,0.935195207595825,300.069030761719,54.0746574401855,1.0
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.318258881568909,0.681741118431091,0.275316715240479,-0.58975487947464,307.710998535156,143.649490356445,-266.192016601562,0.0420639999210835,-164.061508178711,0.413545697927475,-43.8028945922852,3.86641407012939,138.888580322266,0.14487399160862,62.7889213562012,-120.148559570312,65.3903961181641,21.4155864715576,-19.7708950042725,0.855126023292542,385.970092773438,64.8376998901367,0.0
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.927002727985382,0.0729972869157791,0.553788900375366,-0.0436083823442459,20.9701309204102,266.302612304688,-12.5274991989136,0.0384048968553543,245.332473754883,0.5,-6.26374959945679,17.078483581543,6.02414655685425,0.0729972869157791,17.2964286804199,-3.59880900382996,20.9701309204102,20.7615165710449,-1.79940450191498,0.927002727985382,266.302612304688,76.5014724731445,2.0
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.232371255755424,0.767628729343414,0.207925662398338,-0.686873733997345,379.927734375,115.009094238281,-339.959106445312,0.0228932220488787,-264.918640136719,0.142810046672821,-45.050163269043,4.86520719528198,188.040222167969,0.0,56.3808631896973,-168.258285522461,0.0,23.1747932434082,-22.2969856262207,1.0,494.936828613281,56.922233581543,0.0
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.64932906627655,0.350670903921127,0.605728030204773,-0.327124118804932,180.803314208984,334.789245605469,-168.66276550293,0.0358168594539165,153.985931396484,0.276937991380692,-18.2103023529053,19.682897567749,93.2208480834961,0.0730209499597549,36.6772079467773,-86.9612655639648,37.6490592956543,37.6771011352539,-9.3890962600708,0.926979064941406,477.943511962891,172.614852905273,1.0
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.493851155042648,0.506148815155029,0.45765745639801,-0.469053834676743,214.605407714844,209.391235351562,-198.877258300781,0.0307000949978828,-5.21416854858398,0.339994519948959,-31.0628776550293,10.2732419967651,90.9919738769531,0.115940012037754,44.0796127319336,-84.3232879638672,49.1581764221191,24.0447578430176,-13.1705560684204,0.884059965610504,374.838470458984,88.7811813354492,2.0
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.702967464923859,0.297032535076141,0.992713749408722,-0.419462203979492,143.013488769531,338.460662841797,-201.960205078125,0.0304903965443373,195.447174072266,0.260415077209473,-24.6280746459961,27.1381397247314,68.8572998046875,0.0887831151485443,39.3084106445312,-97.2386169433594,42.7467765808105,42.8598594665527,-11.8577814102173,0.911216855049133,438.727386474609,162.960052490234,3.0
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,30.5745182037354,,,,,,36.143482208252,,,,,4.0
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.276536464691162,0.723463535308838,0.151451498270035,-0.396221280097961,356.936462402344,136.435272216797,-195.484375,0.0268947351723909,-220.501174926758,0.653269469738007,-27.1053199768066,14.0496206283569,176.102355957031,0.139896884560585,40.3744239807129,-96.4464645385742,69.0211639404297,29.4123783111572,-13.3729991912842,0.860103130340576,424.350555419922,67.3133087158203,0.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.514957427978516,0.485042601823807,0.176773384213448,-0.166504293680191,146.104995727539,155.115966796875,-50.1545867919922,0.0285963863134384,9.01097106933594,0.5,-25.0772933959961,5.21282815933228,44.0098915100098,0.0,33.6911239624023,-15.1076135635376,0.0,10.5471715927124,-7.5538067817688,1.0,301.220977783203,46.7241859436035,0.0
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.685991227626801,0.314008802175522,0.579554617404938,-0.265288025140762,118.703750610352,259.323089599609,-100.285995483398,0.0399339981377125,140.619338989258,0.40962690114975,-21.8080730438232,13.8060703277588,44.8732070922852,0.169505015015602,36.9041976928711,-37.9107971191406,64.0774459838867,24.111930847168,-8.24403762817383,0.830494999885559,313.949401855469,98.0310897827148,1.0
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.585090100765228,0.414909869432449,0.467556953430176,-0.331562608480453,200.943176269531,283.362426757812,-160.577621459961,0.038238886743784,82.4192504882812,0.311061859130859,-18.3325996398926,15.3100700378418,97.3179092407227,0.0725047141313553,36.8519058227539,-77.7686462402344,35.1144409179688,31.4899291992188,-8.87858104705811,0.927495300769806,449.191162109375,137.234008789062,1.0
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.828311502933502,0.171688482165337,0.495431572198868,-0.10269071161747,55.4606285095215,267.569946289062,-33.1722373962402,0.041480328887701,212.109313964844,0.661579966545105,-18.6596145629883,13.118483543396,17.9154777526855,0.226192817091942,32.0590286254883,-10.7156467437744,73.0671920776367,17.603515625,-6.02762603759766,0.773807168006897,249.96337890625,86.4332656860352,1.0
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.592057406902313,0.407942563295364,0.379738301038742,-0.261649310588837,124.85765838623,181.209091186523,-80.0821533203125,0.0486949756741524,56.351432800293,0.471541583538055,-17.8982677459717,7.10224199295044,38.2147789001465,0.221963346004486,32.8021812438965,-24.5104846954346,67.9356002807617,16.2177581787109,-5.47806453704834,0.778036653995514,238.131149291992,55.4620780944824,1.0
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.64276921749115,0.35723078250885,0.679374575614929,-0.377574890851974,114.945091247559,206.82194519043,-121.491149902344,0.046014092862606,91.8768539428711,0.372160762548447,-30.6184558868408,11.6196556091309,36.9855422973633,0.343315362930298,45.4242744445801,-39.0918464660645,110.467567443848,16.5403442382812,-9.85200977325439,0.656684637069702,211.299468994141,66.5484848022461,3.0
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.396409392356873,0.603590607643127,0.515047669410706,-0.784234464168549,240.167617797852,157.730590820312,-312.045501708984,0.0651558041572571,-82.437026977539,0.228948265314102,-50.0465431213379,7.5414137840271,95.562271118164,0.253118425607681,75.971923828125,-124.162353515625,100.715370178223,15.7785863876343,-19.9134311676025,0.746881604194641,297.182861328125,62.7607231140137,1.0
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InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.614648640155792,0.385351330041885,0.538571655750275,-0.337655186653137,154.129791259766,245.842315673828,-135.052658081055,0.0476875752210617,91.712532043457,0.425906836986542,-18.7324409484863,10.9320697784424,61.6476173400879,0.108093254268169,37.8061408996582,-54.0172996520996,43.2342872619629,25.0699291229248,-7.49245405197144,0.89190673828125,356.737823486328,98.3300704956055,1.0
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InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,,,,,,13.4948625564575,,,,,,23.2051372528076,,,,,2.0
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.543700516223907,0.45629945397377,0.196667477488518,-0.165052741765976,138.268753051758,164.753204345703,-50.0146064758301,0.0244308896362782,26.4844436645508,0.479308158159256,-23.8229598999023,7.39924192428589,41.8984680175781,0.0,31.2260551452637,-15.1555242538452,0.0,13.64075756073,-7.21887969970703,1.0,303.02197265625,49.9238395690918,0.0
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InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.418585747480392,0.58141428232193,0.186548382043839,-0.259115099906921,222.066452026367,159.875427246094,-98.966911315918,0.0302379317581654,-62.191032409668,0.286732971668243,-21.8379325866699,5.21282815933228,84.8164749145508,0.0,33.3870658874512,-37.7996063232422,0.0,17.5871715545654,-8.34082126617432,1.0,381.941864013672,61.063117980957,0.0
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InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.752228200435638,0.247771799564362,0.946521162986755,-0.311768770217896,128.070556640625,388.818603515625,-161.149887084961,0.0486430115997791,260.748046875,0.258839070796967,-23.5915584564209,21.1473121643066,66.1982803344727,0.158220574259758,48.7346038818359,-83.296630859375,81.7824935913086,31.3926887512207,-12.1942205429077,0.841779410839081,435.106658935547,200.976119995117,3.0
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InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.818234086036682,0.181765899062157,1.26418590545654,-0.28083148598671,93.9726791381836,423.025695800781,-145.189422607422,0.0293834172189236,329.053009033203,0.204458981752396,-21.4538383483887,34.1713829040527,48.5837211608887,0.161083936691284,36.6450157165527,-75.0626907348633,83.2801361083984,45.1846199035645,-11.0915994644165,0.838916063308716,433.718231201172,218.703598022461,4.0
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InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.426114678382874,0.573885321617126,0.220072850584984,-0.296391040086746,217.477279663086,161.478713989258,-112.31916809082,0.0273714661598206,-55.9985694885254,0.252347499132156,-23.3299694061279,6.048828125,82.414321899414,0.0,33.7025527954102,-42.564022064209,0.0,18.1111717224121,-8.84103202819824,1.0,378.955993652344,61.1933250427246,0.0
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InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.934605181217194,0.0653948411345482,0.762764096260071,-0.0533710233867168,31.3711261749268,448.347564697266,-25.6030769348145,0.0378689989447594,416.976440429688,0.404318630695343,-7.09272289276123,24.4837608337402,15.0493154525757,0.0410733968019485,25.2591896057129,-12.2822742462158,19.7036762237549,34.0362396240234,-3.40251159667969,0.958926618099213,460.015014648438,215.080688476562,1.0
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.747465431690216,0.252534598112106,0.606720745563507,-0.204983353614807,97.2653503417969,287.891204833984,-78.95068359375,0.0388241074979305,190.625839233398,0.46796640753746,-19.3747100830078,15.3048982620239,37.4623870849609,0.12173143774271,34.328067779541,-30.4083728790283,46.8856620788574,24.2171020507812,-7.46229600906372,0.878268539905548,338.270904541016,110.883178710938,1.0
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.918419420719147,0.0815805643796921,0.895739793777466,-0.0795660018920898,48.1866645812988,542.476867675781,-46.9967346191406,0.0341048277914524,494.290191650391,0.338333487510681,-7.87156915664673,31.0430030822754,28.4621047973633,0.0328100509941578,28.0160465240479,-27.759256362915,19.3796997070312,43.3169975280762,-4.64944887161255,0.967189967632294,571.283813476562,320.421295166016,1.0
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.576540291309357,0.423459678888321,0.531627118587494,-0.390471667051315,228.790374755859,311.498077392578,-210.967330932617,0.0378894060850143,82.7076950073242,0.336067259311676,-21.5166187286377,13.0108633041382,123.612800598145,0.026460662484169,41.9878273010254,-113.983215332031,14.2963895797729,30.6271362304688,-11.6251802444458,0.973539352416992,525.992065429688,168.298812866211,0.0
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InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.748458564281464,0.251541465520859,0.372578144073486,-0.12521581351757,89.9383316040039,267.610412597656,-44.7707595825195,0.0315490365028381,177.672088623047,0.662882149219513,-15.4138193130493,11.3652772903442,32.1573371887207,0.107908882200718,26.6941375732422,-16.0077285766602,38.5826835632324,15.4747228622437,-5.51119184494019,0.89209109544754,318.966064453125,95.6837692260742,1.0
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.375036418437958,0.624963581562042,0.148602545261383,-0.247632414102554,238.364181518555,143.040740966797,-94.4482269287109,0.0243381503969431,-95.3234481811523,0.248176291584969,-19.0446834564209,6.95282793045044,90.9132766723633,0.0,28.3273735046387,-36.0230178833008,0.0,19.3271713256836,-7.26373624801636,1.0,381.404937744141,54.5564422607422,0.0
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InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.817684054374695,0.182315945625305,0.545334160327911,-0.121591106057167,69.2272186279297,310.482940673828,-46.1693801879883,0.0267850607633591,241.255722045898,0.487777382135391,-7.61155366897583,20.110933303833,26.2862796783447,0.0375417284667492,17.7821140289307,-17.5309829711914,14.254976272583,27.8490676879883,-2.89018440246582,0.9624582529068,365.455200195312,117.893531799316,1.0
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InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.707903742790222,0.292096227407455,1.15564525127411,-0.476843923330307,186.693298339844,452.456665039062,-304.774780273438,0.0273396037518978,265.763366699219,0.19098873436451,-33.0918273925781,29.7985534667969,119.325004577637,0.172038793563843,50.5659332275391,-194.796783447266,109.95858001709,46.0374450683594,-21.1506385803223,0.827961206436157,529.191345214844,289.187652587891,4.0
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InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,7.38203477859497,,,,,,40.8579635620117,,,,,2.0
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.824149012565613,0.175850957632065,0.397734045982361,-0.0848656222224236,59.9754257202148,281.082855224609,-28.9441204071045,0.0346444584429264,221.107421875,0.679154396057129,-8.83710384368896,11.3652772903442,20.455114364624,0.0583766624331474,20.6528835296631,-9.87163162231445,19.9098434448242,15.4747228622437,-3.01396751403809,0.941623330116272,321.1484375,95.8656311035156,1.0
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InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.865200161933899,0.13479982316494,0.593464434146881,-0.092462882399559,64.0407028198242,411.039337158203,-43.9272689819336,0.0298700202256441,346.998626708984,0.436604499816895,-14.4645748138428,22.8221397399902,30.4244594573975,0.0975311696529388,28.6552257537842,-20.868968963623,46.3351135253906,31.7378597259521,-6.87183046340942,0.902468800544739,428.744934082031,195.276580810547,1.0
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.526666641235352,0.473333358764648,0.622463226318359,-0.559428989887238,177.68376159668,197.704452514648,-210.003067016602,0.062870018184185,20.0206832885742,0.304292470216751,-37.7820777893066,7.65244913101196,66.7003936767578,0.363608241081238,61.3827438354492,-78.8326721191406,136.494247436523,19.6915512084961,-14.1829471588135,0.636391758918762,238.893966674805,74.2159194946289,2.0
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.431522965431213,0.568477034568787,0.249603405594826,-0.32882097363472,173.736968994141,131.881317138672,-100.493698120117,0.0508192554116249,-41.8556594848633,0.662332355976105,-27.5654792785645,4.37282800674438,53.0971946716309,0.200492382049561,43.0967712402344,-30.7127113342285,61.2741394042969,8.74917221069336,-8.42451477050781,0.799507617950439,244.344146728516,40.3053398132324,1.0
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.618718028068542,0.381281971931458,0.72414368391037,-0.446250051259995,149.330078125,242.322525024414,-174.774993896484,0.0356727764010429,92.992446899414,0.307228475809097,-25.4769134521484,13.8060703277588,58.4855194091797,0.196330115199089,39.4482498168945,-68.4510803222656,76.8932037353516,24.9139308929443,-9.97809982299805,0.80366986989975,314.759399414062,94.90625,2.0
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,0.847951412200928,0.152048572897911,1.11503005027771,-0.199939206242561,88.5550079345703,493.857604980469,-116.447113037109,0.0387391373515129,405.302612304688,0.293146342039108,-14.5210227966309,37.1690368652344,51.575553894043,0.101758860051632,37.0831871032715,-67.8202667236328,59.2656478881836,58.6729621887207,-8.45722675323486,0.89824116230011,523.14697265625,287.62890625,1.0
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,17.9448986053467,,,,,,31.6251010894775,,,,,0.0
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.883445858955383,0.116554163396358,0.831372082233429,-0.109684005379677,39.9964027404785,303.160797119141,-37.638858795166,0.0535570830106735,263.164398193359,0.349363148212433,-12.580810546875,18.3781051635742,13.7250537872314,0.116554163396358,30.9593105316162,-12.9160451889038,39.9964027404785,23.8618946075439,-4.31719589233398,0.883445858955383,303.160797119141,104.03182220459,3.0
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InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.635407507419586,0.364592462778091,0.643103897571564,-0.3690085709095,173.931762695312,303.126251220703,-176.038497924805,0.0362978093326092,129.19450378418,0.3036068379879,-18.0798721313477,15.9924840927124,82.9755401611328,0.089631512761116,35.3960342407227,-83.9805755615234,42.7594337463379,28.9655151367188,-8.62514781951904,0.910368502140045,434.298583984375,144.608810424805,2.0
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.594859063625336,0.405140966176987,0.336089253425598,-0.228900477290154,101.486518859863,149.010284423828,-57.3388404846191,0.0531774908304214,47.5237731933594,0.697343468666077,-25.3684539794922,5.88603496551514,25.4220485687256,0.271882861852646,38.6892471313477,-14.3631963729858,68.1057891845703,9.83596515655518,-6.35471677780151,0.728117167949677,182.391021728516,37.326602935791,1.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.635957598686218,0.364042401313782,0.235653400421143,-0.134895518422127,102.522605895996,179.10009765625,-37.9896392822266,0.0392755679786205,76.5774993896484,0.16666667163372,-6.33160638809204,6.559241771698,28.8726940155029,0.0,17.3924980163574,-10.6987447738647,0.0,14.5607576370239,-1.78312420845032,1.0,281.622711181641,50.4386558532715,0.0
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InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.777920663356781,0.222079366445541,0.654203653335571,-0.186760872602463,103.856910705566,363.799835205078,-87.3399810791016,0.0252954084426165,259.942932128906,0.375631362199783,-14.8404893875122,20.3653125762939,48.5693855285645,0.0980753526091576,26.6700572967529,-40.8451309204102,45.8656005859375,26.3526878356934,-6.9402551651001,0.901924669742584,421.791137695312,170.133453369141,2.0
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.793960452079773,0.206039518117905,0.361376225948334,-0.0937802195549011,80.5901947021484,310.54931640625,-36.6811485290527,0.0193375591188669,229.959121704102,0.32842031121254,-6.10013055801392,21.9577255249023,31.5220108032227,0.0,13.6638145446777,-14.3474464416504,0.0,28.9822731018066,-2.38600206375122,1.0,391.139495849609,121.468109130859,0.0
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InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.849010586738586,0.150989413261414,0.513985335826874,-0.091407984495163,45.412712097168,255.354797363281,-27.4925518035889,0.028405187651515,209.942092895508,0.643463611602783,-11.2386121749878,15.3048982620239,13.6586685180664,0.124571412801743,19.7819690704346,-8.26886653900146,37.4670333862305,20.6971015930176,-3.38020944595337,0.875428557395935,263.300476074219,76.8024291992188,1.0
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.833229899406433,0.166770100593567,0.542688131332397,-0.108618468046188,66.9372863769531,334.437316894531,-43.5966949462891,0.0449325554072857,267.500030517578,0.607556700706482,-14.6723642349243,15.3048982620239,26.8669261932373,0.187674447894096,32.7071495056152,-17.498607635498,75.3277587890625,20.6971015930176,-5.88911437988281,0.812325537204742,326.046844482422,134.234649658203,1.0
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.75948292016983,0.240517094731331,0.473302066326141,-0.149887815117836,77.7062377929688,245.373672485352,-48.4257392883301,0.0306476373225451,167.667434692383,0.507239401340485,-14.9648857116699,11.6196556091309,25.1053237915039,0.174909815192223,24.8665218353271,-15.6453838348389,56.5098495483398,13.978343963623,-4.8348536491394,0.825090169906616,266.570068359375,79.2752990722656,2.0
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.762348532676697,0.237651482224464,0.317441016435623,-0.0989577993750572,65.1812362670898,209.091125488281,-27.1413898468018,0.0211428217589855,143.909881591797,0.718521237373352,-14.3708896636963,11.8900699615479,17.8774108886719,0.166446313261986,20.1697807312012,-7.44413280487061,45.6516189575195,16.2699298858643,-3.94153785705566,0.833553671836853,228.620727539062,57.3479118347168,1.0
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,,,,27.2673110961914,,,,,,36.5766868591309,,,,,6.0
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.505831480026245,0.494168519973755,0.497206091880798,-0.485742032527924,200.405471801758,205.135269165039,-196.988174438477,0.0309615451842546,4.72979879379272,0.320595443248749,-32.3798904418945,11.7824487686157,81.2725830078125,0.173647731542587,44.9360580444336,-79.8867340087891,70.4212265014648,23.0555515289307,-13.1313648223877,0.82635223865509,335.119506835938,83.1907043457031,2.0
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.81972861289978,0.180271416902542,0.616748571395874,-0.135632872581482,74.4398193359375,338.492065429688,-56.007137298584,0.0347251817584038,264.052276611328,0.525565028190613,-13.361008644104,19.6777267456055,30.7385749816895,0.128235355019569,27.7001438140869,-23.1271324157715,52.9524688720703,26.8842735290527,-5.51718664169312,0.871764659881592,359.979431152344,139.774169921875,1.0
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.832893550395966,0.167106434702873,0.660003006458282,-0.132418781518936,91.3999633789062,455.556610107422,-72.4273223876953,0.0233014989644289,364.156646728516,0.377928704023361,-14.845703125,27.1949672698975,49.991813659668,0.0825275704264641,27.590612411499,-39.6146049499512,45.1389999389648,37.9250335693359,-8.11995506286621,0.917472422122955,501.817596435547,249.169692993164,1.0
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.758197665214539,0.241802349686623,0.61459082365036,-0.196003645658493,92.990463256836,291.581756591797,-75.377555847168,0.0372546166181564,198.591293334961,0.444610953330994,-15.7530469894409,17.4913120269775,35.761547088623,0.151836678385735,30.0801372528076,-28.9881134033203,58.3921699523926,30.8306884765625,-6.0581841468811,0.848163306713104,326.180053710938,112.134239196777,0.0
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.542444169521332,0.457555800676346,0.327459514141083,-0.276214599609375,174.0341796875,206.322006225586,-105.059936523438,0.0317590273916721,32.2878150939941,0.278834581375122,-18.4040832519531,10.2588634490967,66.1949768066406,0.0,30.4838256835938,-39.9601974487305,0.0,24.0211372375488,-7.00010681152344,1.0,380.356201171875,78.4758529663086,0.0
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.321636140346527,0.678363859653473,0.241554498672485,-0.509463369846344,285.232574462891,135.238784790039,-214.214767456055,0.0381461717188358,-149.993789672852,0.477038651704788,-32.0403175354004,11.1196212768555,119.93212890625,0.233613535761833,48.0796890258789,-90.071174621582,98.227798461914,26.9223785400391,-13.47203540802,0.766386449337006,322.243560791016,56.8640403747559,1.0
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.449169307947159,0.550830662250519,0.494506686925888,-0.6064293384552,223.544479370117,182.287078857422,-246.108169555664,0.0553057081997395,-41.2573890686035,0.274702072143555,-36.2515754699707,9.6180353164673,90.7214050292969,0.18426738679409,58.6963768005371,-99.8784637451172,74.7815246582031,18.9819641113281,-14.7120332717896,0.815732598304749,331.050048828125,73.9778518676758,1.0
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.538091003894806,0.461909025907516,0.585958778858185,-0.502999782562256,221.63330078125,258.186950683594,-241.349472045898,0.024071890860796,36.5536499023438,0.328552484512329,-31.9595336914062,15.6304836273193,106.344146728516,0.0643240809440613,43.5097160339355,-115.80436706543,30.8639965057373,31.8115158081055,-15.334831237793,0.935675919055939,448.956237792969,123.883323669434,0.0
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,,,,,,,,,,,,16.6116905212402,,,,,,30.6483097076416,,,,,2.0
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.819497346878052,0.180502668023109,0.53887677192688,-0.118693128228188,43.8841209411621,199.237609863281,-28.8568782806396,0.064442403614521,155.353485107422,0.5,-14.4284391403198,7.42565584182739,10.6691837310791,0.180502668023109,30.0957870483398,-7.01573467254639,43.8841209411621,11.0543441772461,-3.50786733627319,0.819497346878052,199.237609863281,48.4389953613281,2.0
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.368511110544205,0.631488919258118,0.55773788690567,-0.95575213432312,351.44482421875,205.088836669922,-531.908203125,0.0269128307700157,-146.355987548828,0.235388368368149,-54.9335289001465,14.7984838485718,195.590866088867,0.152426987886429,69.9114227294922,-296.024841308594,84.8307495117188,44.7255172729492,-30.5723571777344,0.847572982311249,471.702911376953,114.138832092285,0.0
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.532694458961487,0.467305570840836,0.174814119935036,-0.153355479240417,136.758895874023,155.895217895508,-44.8801116943359,0.0197237376123667,19.136323928833,0.486536622047424,-17.5823593139648,11.2224493026733,40.0230522155762,0.0,23.3545913696289,-13.134349822998,0.0,17.6575508117676,-5.14554977416992,1.0,292.654113769531,45.6233787536621,0.0
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.521210014820099,0.478789955377579,0.316492974758148,-0.290734350681305,202.91389465332,220.891754150391,-123.214866638184,0.0363456457853317,17.9778614044189,0.421857237815857,-25.9780750274658,7.63924217224121,85.9960556030273,0.127593070268631,41.3815650939941,-52.2191581726074,54.0746650695801,21.3607578277588,-11.0096549987793,0.872406959533691,369.730987548828,93.6151809692383,1.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.334577172994614,0.665422797203064,0.11771234869957,-0.234111845493317,233.365875244141,117.337272644043,-82.1037673950195,0.0422445610165596,-116.028602600098,0.384534329175949,-27.5260772705078,2.35320711135864,81.8421478271484,0.0,42.3413772583008,-28.7940502166748,0.0,10.7267932891846,-9.6534824371338,1.0,350.703155517578,41.1505508422852,0.0
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.78939026594162,0.210609763860703,1.02959442138672,-0.274696379899979,100.861839294434,378.042083740234,-131.553161621094,0.0461191982030869,277.180236816406,0.249498307704926,-15.5789012908936,22.707311630249,48.3031311035156,0.166555911302567,37.6655654907227,-63.0013275146484,79.764274597168,33.8326873779297,-7.46079683303833,0.833444118499756,399.1396484375,181.045837402344,3.0
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.60034441947937,0.399655610322952,0.90800130367279,-0.604466080665588,235.348205566406,353.529296875,-355.956481933594,0.0293694008141756,118.181114196777,0.203916251659393,-27.9137554168701,26.6932773590088,138.591262817383,0.0330319441854954,45.2087364196777,-209.614761352539,19.4517688751221,39.7507247924805,-16.4377822875977,0.966968059539795,569.425720214844,208.185455322266,3.0
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.639078438282013,0.360921561717987,0.537687540054321,-0.303660750389099,144.595520019531,256.033111572266,-121.65518951416,0.0372603870928288,111.437606811523,0.359585016965866,-25.8141956329346,12.3232774734497,57.9291038513184,0.189088866114616,40.7417755126953,-48.7385520935059,75.7544174194336,25.0767230987549,-10.3419065475464,0.810911118984222,324.874237060547,102.574203491211,2.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.7814901471138,0.2185098528862,0.422205984592438,-0.11805160343647,70.8389511108398,253.352172851562,-38.2712821960449,0.0389697141945362,182.513214111328,0.731956720352173,-17.8089256286621,10.9320697784424,22.9653606414795,0.208001345396042,30.4425601959229,-12.4072093963623,67.4321899414062,14.5099296569824,-5.77349519729614,0.791998624801636,256.758941650391,82.134521484375,1.0
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.734326899051666,0.265673071146011,0.409510433673859,-0.148157298564911,129.276412963867,357.323181152344,-72.0932846069336,0.0210321899503469,228.046768188477,0.287921130657196,-15.0121803283691,24.2377262115479,62.9058456420898,0.0,25.2464351654053,-35.0805625915527,0.0,31.8822746276855,-7.30492067337036,1.0,486.599578857422,173.873306274414,0.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.669972956180573,0.330027043819427,0.275015950202942,-0.135472178459167,105.206214904785,213.574371337891,-43.1859016418457,0.0394014231860638,108.368156433105,0.643164932727814,-10.9693813323975,6.78603506088257,33.5376968383789,0.0868474617600441,23.5297889709473,-13.7668266296387,27.6852855682373,13.2339649200439,-3.49682569503784,0.913152515888214,291.095306396484,68.0833587646484,1.0
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.841837644577026,0.158162385225296,0.463726729154587,-0.0871238335967064,56.5705261230469,301.103210449219,-31.1619071960449,0.0376472547650337,244.532669067383,0.59903472661972,-9.24470901489258,13.5516910552979,20.2337913513184,0.0624994039535522,22.7101440429688,-11.1457958221436,22.3543949127197,18.5683097839355,-3.30658936500549,0.937500596046448,335.3193359375,107.696701049805,1.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.34732574224472,0.65267425775528,0.17668604850769,-0.332018136978149,182.396682739258,97.0638275146484,-92.7859573364258,0.0187640897929668,-85.3328552246094,0.336679548025131,-30.9412021636963,6.72603511810303,50.9726676940918,0.0,36.1850242614746,-25.9300098419189,0.0,15.1539649963379,-8.64684391021729,1.0,279.460510253906,27.1255054473877,0.0
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.716800570487976,0.283199459314346,0.52261209487915,-0.206477880477905,116.220359802246,294.163055419922,-84.7350997924805,0.0463724881410599,177.94270324707,0.49431374669075,-16.4711742401123,13.118483543396,47.6949081420898,0.181799203157425,35.5016746520996,-34.7738800048828,74.6073760986328,24.6435165405273,-6.75949716567993,0.818200826644897,335.776031494141,120.71964263916,0.0
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.457927227020264,0.542072772979736,0.629752218723297,-0.745471119880676,239.075302124023,201.963821411133,-328.781921386719,0.0430851168930531,-37.1114768981934,0.259337365627289,-42.5699005126953,11.9792423248291,105.441566467285,0.234376490116119,61.5721206665039,-145.005706787109,103.369209289551,26.240758895874,-18.7749919891357,0.765623509883881,337.669921875,89.0739517211914,1.0
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.356115818023682,0.643884181976318,0.320532917976379,-0.579547643661499,247.171966552734,136.704467773438,-222.474670410156,0.0448803342878819,-110.467483520508,0.396290302276611,-43.229175567627,4.77962112426758,94.8834915161133,0.272156268358231,60.4576797485352,-85.4027862548828,104.47437286377,20.5823783874512,-16.5946617126465,0.727843761444092,279.402069091797,52.4776268005371,1.0
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.556555867195129,0.443444132804871,0.538658618927002,-0.429184228181839,224.865325927734,282.222961425781,-217.63427734375,0.0357211232185364,57.3576278686523,0.359549582004547,-31.8030891418457,11.9988632202148,114.026565551758,0.0991284176707268,49.9168510437012,-110.359794616699,50.2668571472168,28.1031360626221,-16.1269721984863,0.900871574878693,456.821411132812,143.111938476562,2.0
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.900576829910278,0.0994231551885605,0.634448111057281,-0.0700426995754242,36.0095634460449,326.175323486328,-25.368408203125,0.0408232249319553,290.165771484375,0.561690390110016,-10.9768762588501,17.4913120269775,13.0421209335327,0.146630421280861,25.7624320983887,-9.18805408477783,53.1073226928711,23.7906875610352,-3.97565889358521,0.8533695936203,309.077575683594,118.135780334473,1.0
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.569818019866943,0.430181950330734,0.480749636888504,-0.362940102815628,175.743957519531,232.790054321289,-148.273376464844,0.0302015356719494,57.0460929870605,0.342278242111206,-27.5516490936279,10.6616563796997,71.7973861694336,0.197627559304237,39.8900032043457,-60.5747146606445,80.7375793457031,26.2983436584473,-11.2557849884033,0.802372455596924,327.796417236328,95.102653503418,2.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.397744745016098,0.60225522518158,0.161253243684769,-0.244165658950806,221.961242675781,146.5888671875,-89.9872817993164,0.0265643037855625,-75.3723678588867,0.321488827466965,-21.6369152069092,5.21282815933228,81.803840637207,0.0,31.4271926879883,-33.1648254394531,0.0,17.5871715545654,-7.97428798675537,1.0,368.550109863281,54.0253448486328,0.0
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.901543259620667,0.0984567627310753,0.783614158630371,-0.0855778306722641,50.5823249816895,463.169311523438,-43.9657516479492,0.0320844389498234,412.587005615234,0.379638344049454,-8.52417087554932,26.6701755523682,25.9867534637451,0.0456905364990234,25.007604598999,-22.5874786376953,23.4735870361328,37.129825592041,-4.37930679321289,0.954309463500977,490.278076171875,237.954010009766,1.0
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.442505061626434,0.557494938373566,0.332695007324219,-0.419149518013,188.552856445312,149.661605834961,-141.762435913086,0.0433470495045185,-38.8912467956543,0.395281612873077,-31.6421146392822,6.95382785797119,63.7713050842285,0.257705688476562,46.3027153015137,-47.9461097717285,87.1597900390625,18.5261726379395,-10.7018213272095,0.742294311523438,251.0546875,50.6177215576172,1.0
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,23.1405181884766,,,,,,58.901481628418,,,,,5.0
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.595877528190613,0.404122442007065,0.474512934684753,-0.321813315153122,180.758285522461,266.527648925781,-143.942565917969,0.0377579927444458,85.7693557739258,0.38914880156517,-13.0019359588623,12.8480701446533,80.8506393432617,0.0311984848231077,29.8905544281006,-64.3834915161133,13.9546432495117,28.5899295806885,-5.81558322906494,0.968801498413086,433.331298828125,119.214073181152,0.0
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.815757930278778,0.184242069721222,0.853794276714325,-0.192832723259926,94.0806198120117,416.555328369141,-98.4673156738281,0.0414748527109623,322.474700927734,0.330033451318741,-12.9861497879028,22.0269336700439,48.0409469604492,0.0650707855820656,34.1646995544434,-50.2809524536133,33.227481842041,35.6910667419434,-6.63119459152222,0.934929192066193,477.408447265625,212.708114624023,1.0
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.306004047393799,0.693995952606201,0.266090303659439,-0.603474318981171,320.531097412109,141.331970214844,-278.722503662109,0.0392177850008011,-179.199142456055,0.409644156694412,-45.116325378418,3.86641407012939,148.041488647461,0.124458760023117,63.2295722961426,-128.731643676758,57.4829063415527,21.4155864715576,-20.8375644683838,0.87554121017456,404.380187988281,65.2760238647461,0.0
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.722482562065125,0.277517437934875,0.898278832435608,-0.345043689012527,108.357009887695,282.094146728516,-134.722702026367,0.0323731377720833,173.73713684082,0.253748625516891,-26.5052299499512,18.8664836883545,42.3081169128418,0.264549791812897,39.1453590393066,-52.6026344299316,103.29377746582,23.5295162200928,-10.3489980697632,0.735450208187103,287.157379150391,110.143981933594,4.0
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.607260882854462,0.392739117145538,0.577603995800018,-0.373558878898621,141.010391235352,218.033004760742,-134.123840332031,0.0370229743421078,77.0226211547852,0.361336678266525,-31.2158374786377,10.7256555557251,50.628849029541,0.34323713183403,44.5086936950684,-48.1562805175781,123.237022399902,22.4163436889648,-11.2078409194946,0.656762897968292,235.806381225586,78.2833099365234,2.0
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.634582698345184,0.365417301654816,1.03558647632599,-0.59633082151413,177.796112060547,308.76025390625,-290.148529052734,0.0412305742502213,130.964141845703,0.212690114974976,-39.3910827636719,23.2757263183594,86.5078201293945,0.32830622792244,59.4520797729492,-141.173614501953,159.739471435547,35.9682731628418,-19.1659812927246,0.671693801879883,326.816864013672,150.229248046875,5.0
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.773347139358521,0.226652875542641,0.659433722496033,-0.193267107009888,108.490211486816,370.172180175781,-92.5096969604492,0.0290362183004618,261.681976318359,0.333715349435806,-16.9311351776123,23.7089328765869,51.9301872253418,0.0946593508124352,30.8296813964844,-44.2809143066406,45.3098754882812,30.4110660552979,-8.10429859161377,0.905340671539307,433.3525390625,177.187515258789,2.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.103925243020058,0.896074771881104,0.0374539159238338,-0.322938948869705,205.250717163086,23.8046321868896,-73.9708938598633,0.0110182128846645,-181.446090698242,0.333333343267441,-24.6569652557373,2.35320711135864,47.0137748718262,0.00164756597951055,27.1807460784912,-16.9434299468994,0.377383828163147,8.96679306030273,-5.6478099822998,0.998352408409119,228.677963256836,5.4525785446167,0.0
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.737793147563934,0.262206882238388,0.841190874576569,-0.298953771591187,123.87149810791,348.547454833984,-141.231430053711,0.0518633164465427,224.675964355469,0.315648287534714,-27.3011741638184,19.3361053466797,58.5192451477051,0.212186649441719,51.8023872375488,-66.7204055786133,100.240997314453,32.0658950805664,-12.8975925445557,0.787813365459442,372.177978515625,164.660430908203,2.0
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.610171914100647,0.389828085899353,0.33598655462265,-0.214655891060829,122.027770996094,191.001922607422,-67.1936721801758,0.0339400731027126,68.9741592407227,0.465333878993988,-18.08860206604,8.31244945526123,38.198314666748,0.183472171425819,28.7128524780273,-21.0336151123047,57.4322395324707,19.8475513458252,-5.66226959228516,0.816527843475342,255.597457885742,59.7892761230469,1.0
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.77099472284317,0.229005306959152,0.302319228649139,-0.0897966101765633,79.7894515991211,268.628021240234,-31.2867069244385,0.020699193701148,188.838577270508,0.230910569429398,-6.41398572921753,17.5848979949951,27.8000392913818,0.0,13.6259469985962,-10.9008359909058,0.0,25.6951026916504,-2.23474478721619,1.0,348.41748046875,93.5947036743164,0.0
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.619441211223602,0.38055881857872,0.56267911195755,-0.345686554908752,128.785415649414,209.625915527344,-116.984245300293,0.0680080577731133,80.8404998779297,0.379434138536453,-21.5474948883057,7.65244913101196,43.5824394226074,0.23442554473877,44.5621948242188,-39.5887908935547,79.3322601318359,18.8895511627197,-7.29191637039185,0.76557445526123,259.079071044922,70.9397811889648,2.0
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,,,,,,,,,,,,25.0881042480469,,,,,,35.6118965148926,,,,,6.0
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.728309988975525,0.271690011024475,1.19002664089203,-0.443929582834244,165.116394042969,442.621795654297,-269.79296875,0.0304133985191584,277.505401611328,0.190817102789879,-32.0829429626465,29.7985534667969,100.347534179688,0.189153477549553,50.5663299560547,-163.963485717773,114.955795288086,46.0374450683594,-19.4980297088623,0.810846507549286,492.782409667969,268.998168945312,4.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.887551069259644,0.112448953092098,0.565790295600891,-0.0716832280158997,32.9511833190918,260.081207275391,-21.0055065155029,0.041966401040554,227.130020141602,0.471505552530289,-8.45825576782227,12.2520704269409,9.65576362609863,0.0937750190496445,20.7557716369629,-6.15529346466064,27.479118347168,15.9079303741455,-2.4785430431366,0.906224966049194,265.553253173828,76.2122116088867,2.0
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.791071116924286,0.208928883075714,0.377078771591187,-0.0995898395776749,63.4721832275391,240.32585144043,-30.2551956176758,0.0353327542543411,176.853668212891,0.546760857105255,-6.88248634338379,11.158863067627,19.2827243804932,0.0591379180550575,17.6165065765381,-9.19146919250488,17.9659824371338,19.4211368560791,-2.09088587760925,0.9408620595932,285.832061767578,73.0105209350586,1.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.040222454816103,0.959777534008026,0.017034687101841,-0.406477183103561,261.145935058594,10.944130897522,-110.598403930664,0.00851734355092049,-250.201812744141,0.25,-27.649600982666,1.67999994754791,71.0552139282227,0.040222454816103,29.9670848846436,-30.0927257537842,10.944130897522,12.2399997711182,-7.52318143844604,0.959777534008026,261.145935058594,2.97778916358948,0.0
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.801786959171295,0.198213070631027,0.481218844652176,-0.118964105844498,83.559066772461,338.002777099609,-50.1507263183594,0.0313876233994961,254.443710327148,0.108760438859463,-4.9672679901123,17.4913120269775,35.2253150939941,0.0,18.1990928649902,-21.1416320800781,0.0,30.0286884307861,-2.09401059150696,1.0,421.561828613281,142.489074707031,0.0
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.672512769699097,0.327487200498581,0.422100991010666,-0.205546543002129,100.482643127441,206.346572875977,-63.067684173584,0.0445310436189175,105.863929748535,0.57377564907074,-13.7576885223389,8.74565601348877,30.8310127258301,0.16089791059494,27.4211139678955,-19.3510093688965,49.3681831359863,18.4563446044922,-4.2212610244751,0.83910208940506,257.461059570312,63.313159942627,0.0
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.623232007026672,0.376767963171005,0.959754645824432,-0.580209016799927,188.2548828125,311.402465820312,-289.905670166016,0.0561609752476215,123.147567749023,0.233461573719978,-31.3453121185303,14.2392768859863,94.0629348754883,0.230000764131546,59.4065551757812,-144.853500366211,114.921569824219,33.7207221984863,-15.6619148254395,0.769999206066132,384.735778808594,155.594512939453,2.0
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.72400563955307,0.27599436044693,0.401201069355011,-0.152939736843109,137.028289794922,359.461151123047,-75.9329681396484,0.0220075622200966,222.432876586914,0.291741669178009,-13.5735502243042,24.2377262115479,68.0330963134766,0.0,24.500072479248,-37.6999168395996,0.0,31.8822746276855,-6.7391242980957,1.0,496.489440917969,178.468673706055,0.0
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.692810773849487,0.30718919634819,0.753742158412933,-0.334205895662308,125.305755615234,282.604919433594,-136.326141357422,0.0568345747888088,157.299163818359,0.361556887626648,-25.8321189880371,13.8060703277588,51.1135520935059,0.296342849731445,49.0155487060547,-55.6088905334473,120.881408691406,19.6339302062988,-10.5371971130371,0.703657150268555,287.029266357422,115.277557373047,3.0
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.412064254283905,0.587935745716095,0.370849758386612,-0.529130637645721,244.570510864258,171.411178588867,-220.108673095703,0.0429830327630043,-73.1593246459961,0.398048311471939,-36.8951721191406,7.91082811355591,101.736854553223,0.197035700082779,54.7753257751465,-91.5611801147461,81.9632415771484,22.6911716461182,-15.3477163314819,0.802964329719543,334.018463134766,71.3039169311523,1.0
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.569581031799316,0.430418968200684,0.323458552360535,-0.244430005550385,154.402374267578,204.323394775391,-87.6833419799805,0.043634932488203,49.9210205078125,0.532572686672211,-16.612964630127,7.18924188613892,55.388111114502,0.0593604072928429,32.265941619873,-31.454273223877,21.2941074371338,18.7107582092285,-5.9594988822937,0.9406396150589,337.431671142578,73.2960662841797,1.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.143580958247185,0.856419026851654,0.0810311958193779,-0.483327746391296,232.7626953125,39.0232925415039,-131.361709594727,0.0117784207686782,-193.739395141602,0.25,-32.8404273986816,3.86641407012939,63.2616386413574,0.0,36.0416374206543,-35.7022705078125,0.0,13.5735864639282,-8.92556762695312,1.0,271.785980224609,10.6059846878052,0.0
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.757397711277008,0.242602318525314,0.447283357381821,-0.143269494175911,90.5667495727539,282.746887207031,-53.4844512939453,0.0314679518342018,192.180130004883,0.475317060947418,-5.38271760940552,16.1916904449463,33.8098030090332,0.0188558101654053,17.1301326751709,-19.9664745330811,7.03913116455078,25.6083087921143,-2.00944185256958,0.981144189834595,366.274505615234,105.553260803223,1.0
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