geometries for force/energy learning test

force_test.csv

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23;-721.5355051501302;['C', 'N', 'C', 'H', 'H', 'H', 'H', 'H'];[[-1.006184, -0.213567, -0.004678], [0.156766, 0.549809, 0.617764], [1.241884, 0.273186, 0.077552], [-1.381137, -0.952315, 0.718956], [-0.770356, -0.715793, -0.953376], [-1.684302, 0.554923, -0.161109], [1.308408, -0.46066, -0.772014], [2.134834, 0.904387, 0.360291]];[0.1378, -1.0098, -1.3044];[[51.511892207752325, -8.427466577278038, 34.46726444523839], [-56.15329304482016, -27.08974161521767, -5.826983539601807], [51.95047405314895, 12.99509392920261, -25.708619392757747], [-1.5218637657257728, 6.576730758296896, -2.758261272004286], [4.0368526629751855, 0.9271021727799479, 1.9264623513979773], [-45.90911066873802, 27.44682790877673, -10.510814239751488], [10.238080140945623, 11.956081080407843, 14.42891878252276], [-14.153030399717071, -24.38462647114727, -6.017967135043802]];3;mc_amon00023_001_024;[6, 7, 6, 1, 1, 1, 1, 1];8;CN=C;-84011.81520621081
12;-785.1106154220055;['C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.113075, 0.086427, 0.072963], [-0.002983, -0.265208, 0.805547], [1.103848, -0.125465, 0.018205], [-1.234334, -0.656388, -0.798469], [-2.087052, 0.025614, 0.659372], [-0.987823, 1.023136, -0.5467], [1.925907, -0.778785, 0.485175], [1.468217, 0.990385, -0.02006], [0.830321, -0.513357, -1.077917]];[-0.0559, 0.3619, -1.1231];[[-45.95374734479871, -17.653982069332628, -51.19334272675954], [-18.09175162730825, 4.603405944722581, 22.35502140459714], [47.795684371569806, -2.80130894785452, -33.98840855943348], [-1.5363556848091762, 8.86933670445343, 23.693192002712088], [33.86735164564022, 10.333338331919267, -9.531155292100783], [-5.404295253772716, -2.1523873499748687, 29.009105641794992], [-22.51522345715664, 23.353329759941545, -20.272476542976275], [-12.71793790369173, -42.63408518352042, -4.761951405271646], [24.556276440148235, 18.082352809645613, 44.69001429161645]];3;mc_amon00024_001_013;[6, 8, 6, 1, 1, 1, 1, 1, 1];9;COC;-97233.52730869142
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2;-933.0755543706017;['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.242611, 0.297854, 0.15944], [-0.037027, -0.459384, 0.186683], [-1.339923, 0.115778, -0.264135], [-0.69946, -1.063131, -0.868573], [2.109974, -0.38274, -0.22886], [1.36517, 0.706225, 1.210642], [1.12639, 1.229612, -0.559858], [-0.387757, -0.950808, 1.113561], [-1.413162, 1.039417, -0.927735], [-2.293463, -0.179799, 0.174195]];[0.1905, 1.5395, 1.345];[[22.29988309729495, 22.9896206558039, -32.0673084908352], [-68.7120285430997, 7.827481442595661, 49.82807256013031], [4.233057428511627, 1.9678700367325133, -48.74925407024302], [-0.11959361061439239, 21.16258465637934, -24.387776011862883], [-29.94567540985862, 32.9298391498398, 23.72743139978387], [10.187985130579994, -12.874256392304078, -28.512544261854224], [10.87050815380514, -43.4809867210522, 29.293050492831807], [37.28889006518652, -7.164440273443113, 3.7478431702228594], [9.046204286085684, -29.63273960572868, 17.735698183885972], [4.850769402108805, 6.275027051176854, 9.384788213761567]];4;mc_amon00061_002_003;[6, 6, 6, 8, 1, 1, 1, 1, 1, 1];10;CC1CO1;-121120.32210414881
15;-969.3846562830504;['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.120131, -0.00183, -0.284869], [0.121126, -0.238529, 0.532183], [1.355822, 0.194139, -0.218556], [1.349905, 0.940206, -1.151282], [-0.945148, -0.526728, -1.235006], [-2.027779, -0.296628, 0.273401], [-1.166227, 1.038122, -0.54994], [0.186026, 0.227281, 1.512842], [0.241102, -1.34036, 0.690202], [2.346454, -0.1789, 0.230181]];[-0.4915, -1.42, 1.9568];[[0.08802468255299258, -1.2018106636383334, 4.651065278646243], [18.00195532810272, -35.60749660743805, -8.642799822213414], [22.86326312190568, -9.274516342441391, 35.45203665326776], [1.8874974574317263, 10.966940307620824, -23.073360966893976], [-16.595460092581053, -3.7801010603157996, 4.638407824731158], [6.370072980182089, -1.4485480075088033, -13.635041233356446], [-7.583796402114495, 16.710890285479888, -1.8041366090784738], [-6.463669835861087, 4.303845016244527, 7.450119980679835], [-0.19393628986288378, 14.104396320888203, 5.357723317754257], [-18.373950949755688, 5.2264007511089385, -10.394014423536941]];4;mc_amon00063_001_016;[6, 6, 6, 8, 1, 1, 1, 1, 1, 1];10;CCC=O;-121156.63120606127
2;-938.2853463580749;['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.289128, 0.080393, -0.131188], [-0.231266, -0.214632, 0.006132], [-1.187696, 0.750019, 0.040719], [-0.381581, -1.540596, 0.094966], [1.660006, -0.136029, -1.159484], [1.668897, 1.097247, 0.41782], [1.691957, -0.907522, 0.566432], [-0.849612, 1.829103, -0.092423], [-2.210933, 0.459534, 0.375981], [-1.308968, -1.765508, 0.190472]];[-0.7011, -0.2343, 0.2007];[[15.229932602783414, -42.22373773738537, 73.3777742863767], [24.83139166762765, 60.99947569109764, -10.877332553962654], [17.779166826209867, -6.692626978869389, 11.570798333860878], [-6.1669513204460324, -16.04929581801147, 3.987079010114799], [-1.6197366921203222, 14.788981486923761, 15.59194716863694], [-23.877020353922905, -58.23646164831466, -41.96574695172606], [-10.979763776483267, 70.34602354755607, -44.25798529335629], [-19.553349595500535, -37.21922307834829, 7.821864208269659], [14.347800321779909, 15.249120373234978, -14.634023135058706], [-9.991469679927778, -0.962254652062201, -0.6143727015131535]];4;mc_amon00067_001_003;[6, 6, 6, 8, 1, 1, 1, 1, 1, 1];10;CC(=C)O;-121125.5318961363
23;-1142.2952308817528;['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.096079, -0.886782, 0.052496], [-0.015668, 0.193411, 0.05413], [-0.293784, 1.294521, 0.779791], [1.330256, -0.111508, -0.618341], [-0.795246, -1.768421, 0.619772], [-1.442626, -1.175627, -0.975747], [-2.032707, -0.454925, 0.598152], [-1.185045, 1.572883, 1.343894], [0.384884, 2.214995, 0.743157], [1.180252, 0.030389, -1.728012], [1.673884, -1.234566, -0.437679], [2.138318, 0.577034, -0.105679]];[0.0555, -0.347, -0.2545];[[-39.261642127192445, 24.609485416597902, 6.126353550890398], [-17.62659790376573, -10.057522284197784, 27.546398930918553], [42.0215540621019, 46.80828675573006, -20.55473278483424], [15.52200151385136, -7.278963313236734, 22.539986958197364], [3.44928307471317, -6.446799159746236, -4.134981726717088], [11.185343643261291, 1.9777419969951215, 16.997187805484995], [34.61852777870365, -19.1496166591967, -22.450542847844453], [-6.1249210790588995, -18.746739885692822, -8.155636074114229], [-9.125107633102342, -35.29234450376086, 3.9500730925273864], [17.041561229271995, -0.052656383839172795, 22.50642822240976], [-19.710745995449663, 52.14905757571684, -7.758141742367945], [-31.989258934976394, -28.51992836954855, -36.61239219872945]];4;mc_amon00068_001_024;[6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1];12;CC(=C)C;-98610.70291510802
30;-725.4638678748595;['C', 'O', 'N', 'N', 'H', 'H', 'H', 'H'];[[0.032922, 0.484718, 0.004008], [0.110446, 1.687152, -0.163739], [1.046014, -0.286004, -0.529213], [-1.092475, -0.198453, 0.594498], [1.856809, 0.248378, -0.739106], [1.17143, -1.116105, 0.077365], [-1.85995, 0.440854, 0.838595], [-1.581153, -0.945506, -0.196537]];[-0.2286, -2.6891, 0.0691];[[-15.875715332336922, 26.6053823339078, -29.054938811297703], [-16.593228377360123, 8.259033740792681, 19.913581872312054], [-36.138953143492664, -59.770435018629236, 43.03265031167717], [-26.777148513371923, -58.36632684088639, -75.63278140441953], [15.680605079631999, 8.822710220666552, -0.6327636002173925], [11.730373087083569, 11.053928582573873, -22.31949657750438], [18.376674780713433, 1.2569015380984234, -5.192653469773976], [49.597392419132625, 62.13880662929735, 69.88640049340272]];4;mc_amon00069_001_031;[6, 8, 7, 7, 1, 1, 1, 1];8;C(=O)(N)N;-141290.6582934351
0;-783.4627238173091;['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H'];[[1.973283, 0.286229, -0.144886], [0.801017, 0.197253, 0.084678], [-0.657773, 0.124419, 0.179368], [-1.10878, -1.035659, -0.512367], [3.007947, 0.235177, -0.340041], [-0.889804, 0.091047, 1.247954], [-1.091104, 1.0514, -0.289575], [-2.079336, -0.872942, -0.58301]];[-1.3722, 1.227, 0.4388];[[5.397294166278368, -4.672370925497688, 1.5555576851133701], [-15.034796262015334, 2.576906543509122, -10.810529324966376], [9.311448739123545, 7.393255117925107, -9.818665907042666], [-28.773481812829168, 16.556000711235882, 5.9586808256997355], [12.730721054638387, 3.159033213139861, -0.21056861594616805], [-11.295980747465656, 1.5262916215360527, 2.584406861666599], [6.511760808647882, -13.169834147866563, 12.745234318500735], [21.153034053621973, -13.36928094816072, -2.0041158430252315]];4;mc_amon00070_001_001;[6, 6, 6, 8, 1, 1, 1, 1];8;C#CCO;-120342.43720904776
5;-1144.2631804840084;['C', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.937719, -0.98004, -0.17299], [-0.082789, 0.04358, 0.399001], [1.279011, -0.379687, 0.3635], [-0.376196, 1.335705, -0.016069], [-0.684661, -1.210714, -1.222256], [-1.989544, -0.556536, -0.222937], [-0.930512, -1.845554, 0.586021], [1.281198, -1.404257, 0.853445], [1.884435, -0.62427, -0.630922], [1.841599, 0.327788, 0.886607], [0.258708, 2.180456, 0.426401], [-1.443758, 1.49756, 0.252977], [-0.355615, 1.535383, -1.212199]];[-0.0569, -0.1018, -0.307];[[-36.71244703586073, 8.428557532646398, 30.335916074226365], [15.022830141773897, -37.4677569411134, -8.395327269290352], [13.95766756712795, -68.74861942331871, -26.21349100663489], [-21.3254275324229, 70.06871929441363, -57.26475718828457], [5.249810044507635, -11.73107509314669, 5.408903354382986], [21.46222859233107, -14.766559982461851, 5.478201550873862], [-1.217432670184832, 17.782922321483344, -38.67313099701468], [9.509893520628282, 27.64259984962899, -0.6640597894367022], [-38.15287216915946, 20.80048826887319, 22.748480387301544], [30.503474960595977, 22.611604620667062, 26.488435475882735], [-15.587260803837196, -32.828017439340215, -5.99208659057156], [12.514645485724104, 10.350527993897257, -1.5412839571036385], [4.7748898987761885, -12.143389816407936, 48.28420114148997]];4;mc_amon00079_002_006;[6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1];13;CN(C)C;-109429.91686714903
29;-827.116882053084;['C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H'];[[1.255168, -0.408279, -0.28414], [0.090363, 0.182367, -0.084683], [-1.043111, -0.200387, 0.661154], [-0.253799, 1.304031, -0.828234], [2.129441, 0.07554, -0.798495], [1.334459, -1.379879, 0.215959], [-1.778822, -0.48234, 0.018049], [-0.835956, -0.868245, 1.439696], [-0.95913, 1.787248, -0.385464]];[-1.7112, -1.0592, 1.238];[[27.867858416774336, -11.170303874851603, 12.907051459333829], [-38.694868282729274, 42.72945958495721, -30.578735465339157], [21.792641027133723, -18.014629383512546, 26.02424819649806], [18.028230750985472, -8.490112317664023, -1.9336282680186307], [-27.895418083857013, -14.814737520185483, 13.04909384829434], [13.002061813707485, 5.828877295822754, -7.616701750502137], [-1.8244188923615547, -6.890491893879422, 10.548398838012552], [-11.666802406276584, 13.96926371120099, -30.604472525464036], [-0.6092855291976474, -3.147324416066829, 8.204744481364125]];4;mc_amon00080_001_030;[6, 6, 7, 8, 1, 1, 1, 1, 1];9;C=C(N)O;-131203.33736972229
0;-832.447810979474;['C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H'];[[-1.031857, -0.247206, -0.07556], [0.424849, 0.035863, 0.082956], [1.15798, 1.087868, 0.265493], [1.108586, -1.079038, -0.270654], [-1.225366, -0.071556, -1.262842], [-1.431849, -1.322799, 0.124328], [-1.679517, 0.575815, 0.43927], [0.611853, 1.920217, 0.691633], [2.024316, -0.94684, -0.231733]];[-1.5845, -0.0774, 0.1766];[[-63.619326744025415, 26.635482029685072, -41.611053645051065], [52.15187390071668, 4.785514855407176, -9.534894185879521], [-54.925759550909575, 17.805522884924187, 34.57532713193764], [-64.76134949601445, -25.38843822199663, -5.403029982709628], [8.243171012572512, -10.410434487651814, 61.943498344476644], [25.767453904280785, 45.77821025438743, 0.5613166959792663], [24.39488500907301, -38.15814195791706, -16.765810401708407], [19.217406491308715, -40.721961780290066, -28.485206343308374], [53.53164428717668, 19.67424760927275, 4.719851200442411]];4;mc_amon00082_001_001;[6, 6, 7, 8, 1, 1, 1, 1, 1];9;CC(=N)O;-131208.66829864867
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13;-689.225725791163;['C', 'C', 'N', 'O', 'H', 'H', 'H'];[[-0.164433, 0.245861, 0.119392], [1.268657, -0.073029, -0.044022], [2.335131, -0.414652, -0.319397], [-0.9312, -0.830743, -0.310014], [-0.450345, 1.196229, -0.422387], [-0.302134, 0.485713, 1.190244], [-1.887943, -0.433732, -0.557163]];[-4.222, 2.4763, 0.5417];[[-0.3218448776978657, 34.848258077038224, 11.17697648991439], [-19.171419165069175, 0.24807732165986865, -17.112518389415413], [12.792480986698106, 0.22204262045079218, 4.577724618187169], [-83.12648030878115, 20.846300093596952, -23.93786364630899], [16.94454920896161, -17.482440010047444, 6.323772597184667], [-3.8012833817777776, -3.9305355048653166, -1.6578406800024106], [76.68399753766626, -34.751702597833074, 20.62974901044059]];4;mc_amon00088_001_014;[6, 6, 7, 8, 1, 1, 1];7;C(C#N)O;-130437.17414891259
17;-763.0690281062359;['C', 'C', 'N', 'N', 'H', 'H', 'H', 'H'];[[0.071412, -0.544946, 0.245906], [1.217972, 0.039446, -0.355028], [2.113135, 0.520674, -0.870163], [-1.107368, 0.374688, 0.134348], [0.162315, -0.789306, 1.306601], [-0.18049, -1.438868, -0.428916], [-1.04643, 0.879239, -0.772744], [-1.042002, 1.116647, 0.900945]];[-1.7951, -0.4672, 1.4868];[[-65.77810211201046, -13.07818085289272, -26.783703732150503], [-0.7026558930556055, -10.433746543724201, 23.721152477310532], [44.55686437472912, 25.479510464654712, -27.62009296605129], [10.705069515477511, 28.649023964257147, 18.670591200981274], [8.282728817065045, -9.41458433934938, -5.701292437135123], [6.612031465210719, 16.845783359314478, 32.93873280773404], [-3.4292735302721793, -9.079310038231208, 19.91451037019621], [-0.24666263714415793, -28.968496014028833, -35.139897720885145]];4;mc_amon00089_001_018;[6, 6, 7, 7, 1, 1, 1, 1];8;C(C#N)N;-117981.15252356669
3;-866.8616533784328;['C', 'C', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.635601, 0.728493, 0.249551], [0.665267, 0.463851, 0.230892], [1.153947, -0.775068, -0.175772], [-1.464773, -0.292451, -0.144298], [-1.124586, 1.625501, 0.463761], [1.364865, 1.210615, 0.66974], [1.858299, -0.608027, -1.146021], [1.677467, -1.327336, 0.654785], [-0.897516, -0.974428, -0.746959], [-2.451987, -0.117145, -0.450746]];[0.1626, 0.3875, -0.8505];[[-9.87411964274484, -46.9397338335859, -25.460142449403158], [40.21845860390757, 59.052087155585035, 38.81451406946997], [83.73282500176846, -45.53223065016955, -44.9813005607897], [-27.134185002446774, -39.089490555886236, -42.47565711925555], [-5.62822451551814, 36.29407988194718, 18.153778369104792], [-8.81804520064576, -6.750834191055621, -10.86412843654234], [-51.02281335865324, -22.434696721119014, 95.41398888681265], [-27.142235541572642, 41.59728982009395, -67.12250657139874], [-34.54681762219185, 23.96360307807598, 31.19392519755753], [40.21515727809723, -0.16007398388582222, 7.3275298002656095]];4;mc_amon00090_002_004;[6, 6, 7, 7, 1, 1, 1, 1, 1, 1];10;C(=CN)N;-118713.21721338667
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31;-874.1580986575115;['C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H'];[[-1.181874, 0.525916, 0.058607], [-0.453297, -0.570268, 0.043935], [1.065292, -0.542277, 0.135294], [1.76891, 0.444125, -0.283403], [-2.236197, 0.482841, 0.171786], [-0.693771, 1.489473, 0.190454], [-0.84348, -1.633221, -0.091103], [1.588444, -1.354855, 0.608221], [1.120536, 0.993547, -0.8711]];[-2.4335, -0.7134, 0.0562];[[7.728568551138013, 11.678098537623322, 17.208413366294284], [37.84321516023986, -69.24398786728061, -13.566022890633974], [-21.122692450349977, 33.63957320875817, -11.860095981128977], [-8.420371809920539, -16.872793991249818, -15.622964689908894], [-22.525038498008726, 1.9156512208617376, -9.691243505839235], [-3.6844871230263876, 1.2800274202655564, 0.032983612577110494], [-0.33349319789721704, 36.75579591025831, 10.983880947177775], [0.49757762858281596, -10.400449874389214, 11.886491171938033], [10.016724110884267, 11.248086620973588, 10.628556783702827]];4;mc_amon00098_001_032;[6, 6, 6, 7, 1, 1, 1, 1, 1];9;C=CC=N;-107903.26765622699
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0;-938.3793686126132;['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.405449, 0.833398, 0.233764], [-0.844774, -0.661569, 0.075046], [0.482603, -0.167604, -0.460936], [1.528391, -0.629797, 0.287549], [-0.08538, 1.233014, 1.190766], [-1.012862, 1.602607, -0.374266], [-0.911334, -1.34861, 0.921164], [-1.687455, -0.633568, -0.667523], [0.602218, -0.15024, -1.520266], [2.307653, -0.003584, 0.017623]];[0.4134, 1.2618, -0.9691];[[-28.190075642282707, 13.377767869433931, -21.826145215152906], [-18.79960260239514, 46.5646289891331, -24.317867117529932], [-47.907393458005686, -5.024028530278104, 23.600262764285688], [80.48750433391758, 34.82505630232373, -17.010391922905313], [3.3991192867264903, -5.862132461420902, 1.426969621815268], [24.063797842091454, -31.228400573018764, 20.505554414142246], [3.6917241889101953, 6.06685853704108, -5.299395151820662], [20.163699992003387, -19.468053487189497, 18.394227303933512], [5.571213796773946, 2.646779863210494, -20.487687648343236], [-42.47998892356057, -41.898476509235074, 25.014475323217457]];4;mc_amon00103_002_001;[6, 6, 6, 8, 1, 1, 1, 1, 1, 1];10;C1CC1O;-121125.62591839083
31;-993.4593865220502;['C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.840778, 0.859441, -0.08415], [-0.942253, -0.696893, -0.237311], [0.265583, -0.031807, 0.34939], [1.548806, -0.143304, -0.245528], [-1.395573, 1.501003, 0.541305], [-0.37557, 1.267726, -1.050613], [-0.917655, -1.10233, -1.275103], [-1.701108, -1.2074, 0.455657], [0.156482, -0.047455, 1.425537], [1.974162, 0.738926, -0.051704], [2.170877, -0.839356, 0.442851]];[0.5466, 0.5456, 1.7012];[[63.27802491449707, -25.09310593139202, -106.65211579676573], [-39.232289498678284, 8.65364652738123, 10.016328046652712], [-42.87991181682251, -29.315151825609526, 55.01992085740959], [51.200340256790724, -52.624346511795636, 48.94873170188454], [-12.98371834784535, 11.478779806002846, 17.875353515067665], [-41.009360928053006, 4.196866169987326, 23.459862737482975], [2.444213167727038, 9.833825443378664, 21.16198937421095], [31.614735142839358, 14.988701026060005, -24.141428803118707], [19.094829354926073, -13.031444087747955, 16.11481480280782], [19.064792507664585, 22.122700087262707, -3.4480759088816586], [-50.59165356722462, 48.78952929647235, -58.35538052675016]];4;mc_amon00104_001_032;[6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];11;C1CC1N;-108650.8410086393
24;-813.9112087238082;['C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H'];[[-0.519735, -0.442533, -0.168952], [0.615231, 0.428909, -0.312687], [1.789021, 0.326699, 0.182965], [-1.649374, 0.275106, 0.049638], [-0.639756, -0.947275, -1.172441], [-0.313724, -1.159423, 0.576801], [0.509631, 1.478915, -0.738315], [1.863705, -0.582447, 0.74457], [-1.399119, 0.885669, 0.813966]];[-0.7322, -0.8759, 0.9787];[[-2.5939420487502787, -27.717327920719562, -68.6852693052275], [69.59496599659789, 80.64392361731942, 7.603910298808112], [-2.210926592055819, -41.54372984061272, 22.67894265495805], [-29.859525510389734, 52.518927020222556, 50.901168277617906], [-2.170327636679133, 0.29926921649912297, 21.974702504976218], [5.001363932500418, -32.668275485349106, 25.42215348616317], [-15.365706741660064, -34.09563524229067, -5.771383947910167], [0.48074252709954296, 25.455291255477114, -22.196665675416483], [-22.87664511248388, -22.89244262054616, -31.92755710814825]];4;mc_amon00105_002_025;[6, 6, 7, 8, 1, 1, 1, 1, 1];9;C(C=N)O;-131190.13169639301
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18;-855.2576090543505;['C', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H'];[[1.068523, -0.076958, 0.375311], [-0.252817, 0.537304, -0.227561], [-0.221185, 1.688791, -0.543983], [-1.291363, -0.313445, -0.421728], [1.377728, 0.669223, 1.240087], [0.893962, -1.108748, 0.742803], [1.908965, -0.081814, -0.443136], [-1.303459, -1.182644, 0.10313], [-2.091297, 0.007875, -0.959199]];[-1.0104, -3.3852, 0.7337];[[7.402708483356159, 26.061809078338072, 5.207706282215242], [50.9987103599388, -31.500933082245695, 14.030446148408108], [-14.921748383611105, 42.036838109648414, -18.353727957525237], [-0.6433257083325938, -9.41629429330718, 3.1724519641706928], [-9.516138054291092, -40.91493755510037, -39.5074972201998], [10.491363217026255, 10.957441880989775, 1.2217217849319615], [-38.73421501107445, 1.4183273579841704, 35.507045706075225], [-7.336199337980916, 5.168854041248985, -12.095124527926416], [2.2588420633268353, -3.811105537556178, 10.816977819850226]];4;mc_amon00109_001_019;[6, 6, 8, 7, 1, 1, 1, 1, 1];9;CC(=O)N;-131231.47809672356
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28;-1115.8174030362793;['C', 'N', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.796247, 0.949333, 0.341538], [0.665947, 1.132785, -0.228951], [0.035807, 0.016917, -0.869501], [-1.24365, -0.432882, -0.199569], [-0.884831, -1.05183, 1.043357], [2.319755, 1.800889, 0.803668], [2.311234, -0.003498, 0.308324], [0.730658, -0.838214, -1.003624], [-0.271582, 0.30902, -1.867144], [-1.759834, -1.162937, -0.821938], [-1.876014, 0.446619, -0.025232], [-1.617536, -1.010839, 1.65104]];[-0.7044, -0.5999, -0.0689];[[-21.931283667136526, 14.977036104365919, -18.817343671162575], [17.3961715284733, 11.622356647405374, 21.91710361898995], [6.672875943417856, -17.62071860298711, -11.957006020828842], [10.852669847711397, -3.91096708585588, 33.28675349934623], [9.99114239331727, 3.43340137335616, -14.386084554461988], [-7.183888924526241, -6.938865092076728, -0.918111277559396], [6.326535560237145, -10.597004457136162, 3.4887626150162347], [-5.9554779230367565, -0.2303540402082241, 4.680538860907759], [1.6270555796567567, 8.280990403401985, -11.669031749855408], [-4.161540560831399, -0.04914872516568393, -7.884418640434597], [-2.400693535097883, -0.8169287246071363, -2.6685705108724385], [-11.233565056363869, 1.8502021995074875, 4.927406645094011]];5;mc_amon00126_005_029;[6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1];12;C=NCCO;-155859.13981176206
17;-1300.7849095305953;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[0.472698, 1.379872, 0.232338], [0.045228, -0.106002, 0.305319], [-1.466343, -0.237642, 0.056956], [0.65711, -0.906668, -0.747935], [1.697194, -1.625588, -0.625139], [0.058378, 1.771656, 1.203735], [1.480309, 1.444772, 0.342172], [0.114296, 2.092953, -0.550601], [0.2516, -0.518128, 1.342344], [-1.70957, -1.385515, -0.339484], [-1.793673, 0.434469, -0.758579], [-2.01317, 0.086221, 1.029279], [0.229331, -0.943603, -1.79407], [2.040683, -1.637917, 0.444013]];[-1.4245, 1.7519, 1.445];[[-78.93716900471973, 8.530097017735478, 43.44140638595966], [-41.80371754892455, 15.908612379977196, -3.2822672943856293], [-32.94926527032293, -36.8524853872424, 12.361366256469484], [36.70337194734544, -26.24583664748572, -30.655633588955926], [25.37562542552366, -15.741797003407541, 57.812675292190896], [6.843016362218908, 4.8643565397291, -18.48908705903349], [77.81111807648769, 7.84065354284756, 0.9559176243572906], [1.585357368164342, -27.769436455232448, 2.4787679931987983], [5.333909659376635, 9.531308263016564, -27.79423315926265], [4.883979506506956, 68.31016327495367, 35.44319279985773], [2.3720049663731646, -5.640038850664849, 6.401823338864531], [9.720219043258675, -21.62938192790071, -39.86353406212734], [3.0257670857893877, 12.295334996978422, 25.20833927799613], [-19.964216431256602, 6.598452628337791, -64.0187338051295]];5;mc_amon00128_003_018;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;CC(C)C=N;-133325.26845270442
16;-1234.6841460399;['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.571052, -1.244777, -0.425108], [0.023838, 0.027357, 0.217708], [1.331739, 0.587547, -0.352028], [-1.027061, 0.953828, 0.153194], [-1.000742, 2.087375, -0.315179], [0.31753, -1.9646, -0.476988], [-0.866797, -0.977636, -1.47615], [-1.365075, -1.766957, 0.308082], [0.311841, -0.209065, 1.210438], [1.093456, 1.203577, -1.352223], [1.981413, -0.358966, -0.547866], [2.017076, 1.339517, 0.358522], [-2.139173, 0.637397, 0.38415]];[0.6536, -2.8041, 0.9072];[[27.32394838802568, -39.50220845830536, 16.519682569858958], [48.43683409827094, -26.284748179504607, 0.9383757735266887], [47.63341187545253, 22.035299146583366, -36.081215516443244], [-122.12564924673558, 91.90756821050266, -12.215083371424997], [18.853423462507934, -18.835917186308908, 10.122655877152052], [-30.42737726618969, 13.053668745915138, -4.608557151374925], [-8.17257671367118, -17.505588422814576, 22.986960859183], [32.786450853984626, 32.5573193952816, -49.13711597757931], [-8.019471800111285, -9.419516169107002, 36.06459149110733], [19.83580386947428, -35.696545839380455, 48.38331799416866], [-16.214198465223337, 43.14374039952361, -1.2661295975294882], [-53.01023995618467, -47.510595203217264, -37.508919161490056], [43.09964090039975, -7.942475253347152, 5.801435025024283]];5;mc_amon00129_006_017;[6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1];13;CC(C)C=O;-145789.03261687467
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11;-1259.5406831791295;['C', 'C', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.948573, 1.047705, 0.802589], [-0.322286, 0.056412, -0.201829], [1.197252, -0.052778, 0.133104], [1.963915, -0.898354, -0.793633], [-0.929086, -1.25563, -0.18288], [-0.731563, 0.700825, 1.804297], [-2.083659, 1.058941, 0.697886], [-0.594832, 2.081099, 0.547179], [-0.412688, 0.523536, -1.19485], [1.749656, 0.906679, 0.234769], [1.233151, -0.660487, 1.080272], [2.11387, -0.322524, -1.547878], [-0.311337, -1.956335, -0.591757], [-1.798513, -1.300065, -0.656591]];[-0.467, 1.7059, -1.5741];[[-30.756410591108207, 0.5557291071795775, -29.007302007974037], [18.143698890157985, 20.56293748069694, -10.061846973576491], [8.894331440599405, -46.2924783142851, 4.0810861598779855], [-24.391446128020572, 21.46861186705703, 16.61162283352752], [26.963203836519455, -10.983597535946211, 24.49353583407805], [4.3954200470289, 7.641394102279709, 11.969506946364989], [29.470119664043, -1.1068619719594108, 1.2624808261507443], [-2.7606186842567855, -17.689881615877997, 15.656776005580697], [2.4433617482112955, 2.5974568223500825, -5.39306078512071], [-17.245057608460662, -6.247794670704688, 3.868675963837182], [3.6230758223561237, 20.6117043714837, -12.431717462055039], [2.686359012481974, -2.3507005053427723, -9.002729714656526], [-0.3443292306755609, 6.933809936929641, 0.01611649392541825], [-21.121707033055298, 4.299669740318444, -12.063145305780829]];5;mc_amon00139_005_012;[6, 6, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;CC(CO)N;-156631.13515645266
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25;-1095.9160998811706;['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.89792, -0.653314, -0.342074], [-0.886636, 0.718751, 0.242267], [0.325392, -0.254526, 0.529201], [1.514274, -0.091385, -0.269847], [2.676585, 0.156732, 0.198732], [-1.566344, -1.456585, 0.122745], [-0.705507, -0.687457, -1.436759], [-0.76901, 1.596439, -0.443758], [-1.372865, 1.00389, 1.173786], [0.209738, -0.460785, 1.691524], [1.323782, 0.096599, -1.411846]];[-3.7427, -0.2376, -0.4311];[[-21.853474832951388, -19.499084052493032, 35.906327070147725], [22.757811613164183, 15.67792749569531, -21.649453135036435], [-65.32041550363594, -4.294277811992428, 33.25834834185308], [114.68431145677104, 70.31443327471571, 18.667177222170938], [-93.42278900669196, -35.23594092539558, -41.77359295090518], [19.619070169875823, 28.11691759826573, -24.357769995948765], [-6.1049613391021165, -6.593706972485425, 21.20056650469301], [1.9111107120514637, -21.67025955122475, 12.411154139182498], [-7.178404502158124, -7.71697952199129, -6.0428800495371515], [28.89154334264364, -3.2790311887331782, -64.44479812349525], [6.016195518391271, -15.819995972718976, 36.824922162696566]];5;mc_amon00144_001_026;[6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1];11;C1CC1C=O;-145021.99250616817
7;-1169.3828318782948;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.625715, -1.118959, 0.038868], [-1.09207, 0.156797, -0.492854], [-0.189077, 0.220281, 0.722517], [1.220882, 0.659087, 0.712294], [2.051978, 0.662994, -0.266641], [0.152041, -1.632508, -0.521337], [-1.351681, -1.645094, 0.592483], [-0.681403, 0.606506, -1.445948], [-2.130627, 0.439924, -0.297616], [-0.678323, 0.519023, 1.673473], [1.650248, 1.000155, 1.655086], [1.522193, 0.279929, -1.071586]];[-2.9593, -0.8847, 0.4381];[[26.588636169003475, 26.031807805708166, 4.745393785914673], [2.729169524121695, 47.767429813350326, -28.64044573476289], [-16.691026597028362, -7.119490540624564, 17.835962911343543], [23.99279324910593, 1.5206577857153136, -16.940905180867077], [-24.759423002126397, -10.444552930976231, 0.18785658532638025], [-2.37450823461513, -6.212097899559307, 6.565018403760705], [-12.260174216948803, -26.55145949318449, 10.683505359636609], [-10.81406662916618, -17.862290510352608, 22.940844278448726], [5.598609820551368, -1.0590840559304926, -4.292540584150419], [2.479722579146113, -13.96166022661194, -15.23011521922551], [-6.984317613021565, 1.89159446916834, 5.217364794688389], [12.494586136798905, 5.99914459747643, -3.071940585934185]];5;mc_amon00145_005_008;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;C1CC1C=N;-132565.59431050436
27;-908.8746567535662;['C', 'C', 'N', 'C', 'N', 'H', 'H', 'H', 'H'];[[-0.883567, -0.555285, -0.316584], [0.16618, 0.541238, -0.262073], [-0.850626, 0.392818, 0.787223], [1.522607, 0.203801, -0.047378], [2.627195, 0.040102, 0.272805], [-0.47805, -1.54883, -0.157046], [-1.687814, -0.436829, -1.00787], [0.098853, 1.443142, -0.884942], [-0.524693, -0.085684, 1.605931]];[-2.6853, -0.8759, -0.8611];[[25.249144566235966, 18.40297392001723, 3.1023023481640726], [-29.720975364429027, 3.0532627185352252, -12.750022663910995], [-7.693603431582065, 0.49121451281474926, -15.530360366450893], [32.57802501668045, -5.9047010655659005, 23.701093128385335], [-5.376817408342666, -3.3192886276467255, -7.826697614879916], [-5.341434879776217, -4.3042007625602965, -0.7047417522870683], [-12.186537101226588, -1.9310467355871959, -9.952664871803623], [-10.534964671308039, -6.811357311757513, 5.795382594371988], [13.027163273748192, 0.323143351750425, 14.16570801259005]];5;mc_amon00146_001_028;[6, 6, 7, 6, 7, 1, 1, 1, 1];9;C1C(N1)C#N;-141865.78800872283
21;-1442.210191423098;['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.585824, -0.231968, -0.40597], [-0.4418, -0.216118, 0.610407], [0.763743, -1.025287, 0.014692], [1.263765, 0.394811, -0.469525], [0.404407, 1.09191, 0.564928], [-1.999566, -1.219359, -0.305394], [-1.234908, -0.187257, -1.454282], [-2.339947, 0.585766, -0.205941], [-0.842842, -0.476661, 1.597987], [1.394941, -1.381313, 0.860271], [0.533603, -1.854228, -0.707222], [0.993982, 0.618942, -1.459364], [2.394926, 0.477318, -0.510365], [-0.072123, 2.065589, 0.282669], [0.884402, 1.233923, 1.565138]];[-0.0642, -0.0603, -0.0086];[[-2.454019907831755, 16.9982076115902, 4.46984929121423], [-11.286139618550415, 10.090330395259116, -14.999858416343594], [-4.9371019180197875, 20.50760114127897, 17.54262754339146], [68.17479112941383, -35.35012363454712, 11.817967316594483], [-5.094042962684731, 5.607331534392987, 22.694861116767687], [-22.051330261392998, -10.68691696680484, -0.7800911936091878], [-0.9295224335482343, 8.906442231009258, 8.70881566603079], [13.354050262561568, -22.330981254398477, -6.496212323006643], [3.6984228920361377, -4.072290925131107, -1.3101117003691443], [-3.3630086640337646, -0.2820178918263995, -16.405913712254762], [5.9948282088450915, 18.393546642649333, 12.767266873657404], [-20.62957469474586, 5.813441463181509, -34.75068160590681], [-24.448243398975304, 6.6821348341962885, 12.738636410164261], [3.563823901822581, -19.372880675331636, 2.5356458999851044], [0.40706627928259337, -0.903825691339139, -18.532801166315263]];5;mc_amon00147_003_022;[6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC1CCC1;-123277.71979670593
20;-1114.8677207854703;['C', 'O', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.482367, -0.04205, -0.917104], [0.101816, 0.264539, -1.025315], [-0.61422, 0.027866, 0.100917], [-1.592349, -0.835409, 0.15869], [-0.156903, 0.768744, 1.184433], [1.639263, -1.180376, -0.889103], [2.000478, 0.358497, -1.859979], [1.962226, 0.385333, 0.058345], [-1.839189, -1.416318, -0.707084], [-2.178968, -0.89106, 1.061217], [0.16453, 1.686569, 0.921905], [-0.755337, 0.745917, 2.007]];[0.8053, 1.0777, 1.1958];[[38.09771726036252, -11.905867487936955, 4.9881396561222076], [10.180323540759368, 0.9673999296092827, -9.166866321468438], [26.96241170805634, 23.08059091785147, 10.624868880229347], [-27.19590698823281, -17.92649204795956, -2.4185769023916235], [2.2474842692853625, -1.4379562538672876, 11.917174291673167], [-5.83523922576977, 32.80913561072021, -0.5536859375060069], [-17.897858027003256, -9.758720281193373, 33.81929980494816], [-18.19552401343931, -13.111433646848763, -42.253914511531065], [-4.065101292089401, -8.195339734596228, -4.310243706644171], [-6.465491256997828, -5.206459984288996, 1.5769332954069164], [-2.9075691865538653, 6.919020376762043, 3.429725328093207], [5.074752025801594, 3.7661237875692097, -7.652855062752756]];5;mc_amon00149_001_021;[6, 8, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;COC(=C)N;-155858.19012951123
12;-1179.7178380649088;['C', 'C', 'O', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.186246, -0.963045, 0.073021], [1.263662, -0.520598, 0.084417], [1.564121, 0.464763, 1.006793], [-1.139072, 0.208544, 0.357776], [-0.707747, 1.447754, -0.267572], [-0.362543, -1.468021, -0.888952], [-0.333368, -1.65031, 0.890034], [1.905073, -1.443294, 0.312496], [1.71334, -0.235561, -0.934552], [1.077257, 1.209747, 0.608896], [-2.141412, -0.112277, 0.243727], [-0.919621, 0.399533, 1.427568], [-1.594812, 1.959946, -0.133219]];[-3.0948, -0.1313, -0.6085];[[-3.84022100185982, 18.96021613485988, -25.418383761037067], [62.58748099767235, -46.74811345223867, -32.30482726184303], [-8.325946065325795, 17.804484105682143, 3.4393067621979365], [76.26857596324729, 0.5088429285821885, 38.35041809830635], [-90.98837783578543, 5.854602497737111, -0.9212703048434308], [-5.69170033064092, 0.39650772863054984, 4.9718784920283765], [-4.822702203615631, -13.89041016866854, 6.3171924761639815], [-17.928339557159454, 25.070151993277513, 1.9961056218151514], [-27.816472047282463, -3.141197278688223, 19.733665544753652], [6.5586790044136904, 7.866130908161931, 14.840569445994571], [-32.14885977626224, 4.5800037662502, -13.77947898084314], [-17.89153997243519, -4.950863371334809, -1.7186270529779726], [64.0394228250336, -12.310356978072322, -15.506549079715377]];5;mc_amon00152_001_013;[6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1];13;C(CO)CO;-169081.1772389994
26;-1446.8860387365467;['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.186125, 0.110877, 0.390751], [-1.268052, -0.309466, -0.74484], [0.091452, 0.238647, -0.531288], [1.16836, -0.429623, -0.108974], [2.506058, 0.209149, 0.027895], [-1.766953, -0.386467, 1.329004], [-3.231649, -0.217467, 0.252265], [-2.235752, 1.234811, 0.599605], [-1.595001, 0.047876, -1.696366], [-1.122414, -1.401755, -0.779619], [0.205528, 1.309465, -0.645909], [1.051605, -1.485846, 0.136333], [3.101691, -0.026133, 0.935536], [3.156137, -0.051336, -0.807946], [2.356416, 1.327076, -0.004355]];[-0.0069, 0.0037, -0.0463];[[-5.016336109110111, 5.84414237023243, 38.989698971028645], [17.968790284904568, -8.891232890189052, 14.522212068012301], [21.715732231127475, 6.262866456282796, 11.624648839499985], [-12.684806063483048, -4.727640858936714, 2.398864999034827], [9.790968684717894, 30.465590349608615, 8.016347161637775], [-17.245516521208007, 16.727423002594755, -21.12911722881278], [7.660961335468093, -0.9624360826832434, 0.18859772348423373], [7.768949315441027, -31.26172333041691, -11.35936051108318], [-15.115628939884516, 2.299154050008801, -21.186614134188524], [-15.249984836782295, 2.77662252518221, -1.9916777660048717], [-0.7692705765045272, 8.334004905199032, -6.308214624975007], [4.563201867756399, -2.43990626566412, -4.102936098592557], [-14.36169458705282, -1.213832517469243, -4.81297254187933], [2.349799281342823, -1.76299336183866, -5.914286057133788], [8.624833447445994, -21.4500383519107, 1.0648080141512264]];5;mc_amon00154_003_027;[6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CCC=CC;-123282.39564401939
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29;-1396.2063188879788;['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.807999, 1.389087, 0.333623], [-0.170569, -0.005823, 0.44837], [-0.920883, -0.966665, -0.454818], [1.308456, 0.006309, 0.088971], [1.927043, -1.229875, 0.278944], [-1.86674, 1.310994, 0.518407], [-0.654392, 1.854474, -0.663716], [-0.422921, 2.086434, 1.074528], [-0.22991, -0.411484, 1.486748], [-0.992335, -0.490755, -1.480144], [-0.406951, -1.964844, -0.528615], [-1.934829, -1.179226, -0.064792], [1.428721, 0.273565, -0.960949], [1.779875, 0.828748, 0.697863], [1.964554, -1.420941, 1.228264]];[-0.5747, 0.7666, 1.3826];[[13.4652956929659, -0.17509359333761734, 0.6018207856717473], [-4.4567435969412745, -5.838750441906416, 2.721385794732655], [-3.1608902089081785, -17.819729021133924, -19.856745469262588], [-0.4145476243032294, 28.564739361303946, 18.018772642270207], [10.02491457689434, -11.018131016639023, 3.5048921529732313], [-14.982921334249802, 0.033576523103393256, -1.2790787634235041], [-1.0030682410494016, -9.429043055443312, 8.210790982911156], [5.961210182004859, 3.666838548301054, 4.297318257171206], [-3.109515697626829, 12.011987799752097, -6.9584429976545845], [-2.0331708304551928, -17.155494916002493, 19.77100349223578], [-6.446206249219954, 21.93343948981009, -1.7686022954172949], [5.342110797776179, 6.285080442060506, -6.784166435022185], [2.4782877356725086, -1.0399543907105053, -4.708218295916744], [0.2930306119415757, -12.904825673218165, -9.916854261837198], [-1.9577846286804432, 2.88536231570247, -5.8538779610739935]];5;mc_amon00162_001_030;[6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC(C)CO;-146578.82685427053
26;-883.9635059776024;['C', 'C', 'N', 'N', 'N', 'H', 'H', 'H', 'H', 'H'];[[-1.979202, -0.474844, 0.285104], [-0.777389, -0.037128, 0.724711], [0.382034, 0.330815, -0.027388], [1.584041, 0.287249, 0.641408], [2.531984, 0.216761, -0.139262], [-2.750073, -0.821606, 1.038215], [-2.256451, -0.320254, -0.709561], [-0.359323, -0.276366, 1.813235], [0.570437, 0.030638, -1.018537], [3.494942, 0.2672, 0.35246]];[0.0216, -0.6524, -0.012];[[14.635522012869147, 15.064387240561054, 63.04245800494176], [44.15755810841452, -50.65000070629507, 43.46755611181084], [5.082595046243262, -14.987710865481114, -18.872199753054257], [-16.994881383537756, 9.613033864138329, 23.494225459944225], [50.47824164175726, 0.9752346493035834, -16.70892300835368], [24.8769414258988, 10.79363730407258, -25.11553692242235], [-14.07717105534235, -0.45930288246915796, -37.174610118708664], [-34.74327971089671, 21.516572399528044, -49.93389760250336], [-21.962328462292696, 12.009319702383825, 22.906453096282217], [-51.45319880893454, -3.875169519921031, -5.105526453757775]];5;mc_amon00165_003_027;[6, 6, 7, 7, 7, 1, 1, 1, 1, 1];10;C=CNN=N;-152658.12286038563
21;-890.6840944185598;['C', 'C', 'N', 'O', 'O', 'H', 'H', 'H', 'H', 'H'];[[-1.089533, -0.593776, 0.224315], [0.338352, 7e-06, 0.345445], [1.101287, -0.218465, -0.617323], [2.345137, 0.56414, -0.388146], [-1.930836, 0.555306, 0.234529], [-1.199678, -1.167607, -0.645353], [-1.437065, -1.279209, 1.069457], [0.485662, 0.62867, 1.275409], [2.892225, 0.225038, -1.085004], [-1.46874, 1.224849, -0.350694]];[0.9006, -0.4043, -0.5042];[[8.46205934902348, 23.797313020232608, 53.80953315009805], [-61.348892094088704, -20.2013758984855, 50.70086768616591], [70.49272858489526, 33.9565265746142, -5.428453986076633], [-46.996270223909065, -20.15342603840396, 4.607524301238141], [12.529880914607466, 18.923284923998782, -20.161267873024574], [0.3022705295831664, -18.78478339670123, -40.328230058743564], [17.379385045653187, 26.04069434867609, -15.909800572671868], [8.428418791583248, -12.592906117730271, -29.75968412104793], [13.649869925618777, -6.32360302477415, -17.058217271776332], [-22.89945082296682, -24.66172320560552, 19.527728745838804]];5;mc_amon00166_002_022;[6, 6, 7, 8, 8, 1, 1, 1, 1, 1];10;C(C=NO)O;-178352.84536869626
25;-1313.2812532505739;['C', 'N', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.226818, 0.495902, 0.275812], [-1.141315, -0.486134, 0.14084], [0.113779, 0.191392, -0.178967], [1.282262, -0.734448, -0.093972], [2.625329, -0.195732, -0.107788], [-2.064098, 1.068427, 1.181619], [-2.224555, 1.27385, -0.55468], [-3.252935, 0.054637, 0.467925], [-1.336505, -1.150893, -0.628118], [0.297612, 1.016998, 0.592427], [0.053122, 0.695541, -1.149342], [1.211228, -1.574632, -0.834634], [1.074275, -1.095801, 0.924238], [2.821542, 0.068715, -1.17415], [2.723075, 0.599231, 0.528119]];[-0.9692, 1.4635, -1.3515];[[-11.860336702802648, 5.07762052692775, -7.4181099271868804], [-9.493143798260792, -1.5035452021057403, -7.7609307934835785], [-10.702695501730275, 42.17973547558783, 4.604160126912013], [-3.884297970383681, -28.16486627252622, 28.200270145871613], [10.66662638277439, 6.7151077743839265, -80.82459056960408], [8.871724948053297, 5.165048741491302, 9.44773396687385], [-9.655872835483311, -20.385915742327853, 11.883274039422423], [26.930673207584423, 2.115543889871658, -18.60435360862707], [-1.3594964039242887, 12.436907800802118, 13.370979043907992], [-9.210642091444948, -20.905033810330522, -19.040206879781746], [0.5658761779263807, 7.5752976226307585, -8.434990611856565], [1.677144660917125, 12.85910278507334, 15.04313732729908], [13.172983688582176, -21.920410873905553, -3.8377663522810095], [-4.408907575680781, -1.781394932932372, 77.44487961604494], [-1.3096409294112756, 0.5368022173595789, -14.073485523510975]];5;mc_amon00170_003_026;[6, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CNCCN;-144155.01079886314
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30;-1046.5408548317043;['C', 'N', 'N', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.561769, 0.292432, 0.002656], [-0.389446, 0.794217, -0.664231], [0.198465, -0.387993, -1.148491], [1.142348, -0.862748, -0.386032], [1.582657, -0.268622, 0.814112], [-1.247446, -0.25169, 0.966702], [-2.137074, -0.407871, -0.652566], [-2.325397, 1.06496, 0.32218], [-0.765606, 1.225288, -1.541888], [1.671484, -1.695251, -0.793738], [2.54441, -0.40845, 1.033482], [1.353538, 0.72345, 0.90823]];[1.3027, 0.4864, 0.8082];[[-48.054647530492225, -13.579946801433197, 49.886618917137575], [-19.078889548337486, 24.764434281894538, -20.709110084383536], [50.29180567005184, -38.54406386201135, -0.0667617252594399], [-20.55397741682376, 64.2558980156426, -2.930319163447335], [-15.643707071760373, -5.805819005455618, -18.672373490023283], [-10.751372270117038, 14.873874416076928, -32.587474824648346], [9.72821266297402, 2.0909179440730292, 11.321730851622116], [26.310026326882145, -5.664278218800342, -8.832368733139699], [13.936857593476478, -4.228314144301365, 22.414875722225386], [7.174747430032012, -18.337910290505064, 5.4202362461823546], [15.469818272612162, -10.27669521770137, 2.6229009846749816], [-8.828874118497788, -9.54809830329984, -7.867955886761829]];5;mc_amon00180_004_031;[6, 7, 7, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;CNN=CN;-153448.9722737875
2;-1063.2279438209628;['C', 'C', 'N', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[0.548457, 0.486155, 0.674665], [-0.645259, -0.359109, 0.27487], [-1.305256, -1.035563, 1.145466], [-0.856909, -0.315287, -1.114232], [1.779155, 0.136348, -0.067312], [0.242215, 1.569703, 0.582608], [0.637107, 0.307651, 1.764665], [-2.065807, -1.605014, 0.812763], [-0.823743, 0.69148, -1.390713], [-1.665744, -0.776981, -1.445345], [1.436461, -0.104728, -1.020786], [2.486641, 0.948325, -0.18813]];[-1.6338, 2.2891, -3.2026];[[0.7934625117979168, 20.24164163814641, 27.200064476843107], [-17.166505264475568, -23.623483512137028, -0.2875153582260933], [36.29121968156839, 18.01226604215478, 4.89464478105373], [26.42323903441268, 45.9955510943648, 9.097444799588095], [7.016764048661863, 25.024842956680036, -26.31443876701874], [4.761746258229552, -14.421672230070532, -2.817803718695706], [8.438786425045828, 2.247861360380078, -11.25126817885762], [-10.359032702486257, 0.02235391266191299, -15.388042867006188], [-3.343555269666427, -30.069081435157013, -5.710682954050389], [-24.716696683781407, -10.245401400124162, -7.7433628545898205], [16.625736475695156, 4.277392906024947, 16.911733982973967], [-44.765164515001736, -37.46227251874528, 11.409226657985666]];5;mc_amon00182_002_003;[6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1];12;C(C(=N)N)N;-153465.65936277676
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15;-1130.0120005488575;['C', 'C', 'N', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.825491, -0.124446, 0.084984], [-0.347048, 0.056417, 0.342986], [0.540592, -0.495649, -0.378885], [1.943802, -0.312526, -0.213765], [0.04989, 0.86209, 1.42365], [-2.383927, 0.849938, 0.136073], [-1.950923, -0.603552, -0.949815], [-2.213223, -0.858314, 0.887255], [2.496678, -1.004973, -0.790656], [2.252461, -0.329315, 0.819653], [2.171083, 0.713877, -0.675179], [-0.720439, 1.024628, 1.997224]];[-1.8543, 0.7135, 1.4449];[[-10.005055631727021, -23.803941759916448, 0.10957460854126615], [39.89927708029378, 6.179832894540052, 4.884670840180601], [-42.06560375674156, -5.809876885097497, -8.668708826390919], [-10.424897947029956, 62.98181511631355, -6.262960136145948], [-23.8395567094092, -13.27162028373458, -11.36281362198825], [9.692143544018135, -20.3262665717417, 0.3173138554560128], [2.7295632167111465, 16.402489061054958, 36.91571099412309], [4.2599210186364465, 26.23145619558126, -27.65996975640697], [12.168865995901255, -25.523997727262763, -14.072151474826839], [8.541549677461157, 2.594636939887082, 13.065707201240784], [1.805642601815232, -25.92706660377716, 19.34858438778562], [7.238150910070586, 0.2725396241532431, -6.614958071568451]];5;mc_amon00209_001_016;[6, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1];12;CC(=NC)O;-155873.33440927463
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22;-1295.6304990192882;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.571455, 0.458878, -0.551194], [-0.533239, 0.77396, 0.668227], [0.493489, -0.353885, 0.841848], [1.194568, -0.932403, -0.359258], [2.416771, -0.717022, -0.784948], [-1.059949, 0.640855, -1.561319], [-1.858816, -0.73707, -0.585288], [-2.417391, 1.235535, -0.349777], [-1.236121, 0.796761, 1.557608], [-0.08793, 1.890764, 0.579237], [-0.039062, -1.228497, 1.323269], [1.229364, -0.12938, 1.614138], [0.573532, -1.732991, -0.946427], [2.849624, 0.149662, -0.243528]];[-1.7218, 1.0111, 1.8397];[[19.980427790866226, -8.122522021221338, 6.884046956458729], [-35.156486171589485, 26.86250272691454, -20.547836049592522], [-9.744901908467826, -20.169415649476754, 26.105871817009305], [30.632197021673022, -15.407798645741929, -41.9347519610541], [-39.81339991966697, 41.109751352542155, 37.36980930799254], [-19.430651505370523, -0.05038672234456235, 30.489279496775715], [4.903361751611139, 75.30939614517439, 10.580904564705481], [22.651296422938536, -44.02361962052725, -21.286282393656656], [26.614401688833617, 0.2811024379738189, -13.113110397817092], [-18.333652007105304, -62.208325388504, -1.225530642152802], [3.556363901580891, 16.23681681597997, -14.53116857442233], [7.965797981809012, 11.725060608768077, -1.1449007396836082], [29.95540151413176, 30.99208422455824, 22.953046377079623], [-23.78015774706514, -52.53464744991642, -20.599378947463332]];5;mc_amon00216_006_023;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;CCCC=N;-133320.1140421931
10;-1275.564873293399;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.773398, -0.450556, -0.17705], [-0.306021, -0.197133, -0.481976], [0.273701, 1.166317, -0.172374], [0.706473, -0.026461, 0.568012], [2.031507, -0.345153, 0.351545], [-1.968882, -1.572745, -0.167548], [-2.054823, -0.069463, 0.759832], [-2.411699, 0.122273, -0.947703], [0.009768, -0.662307, -1.40938], [-0.56181, 1.700245, 0.185762], [1.022759, 1.817852, -0.659612], [0.299554, -0.015896, 1.549569], [2.641317, 0.475892, -0.228657], [2.193949, -1.358643, -0.25167]];[-0.4099, 0.0813, -1.2786];[[-2.1477958508593353, -13.91364158890935, -54.26822533472514], [-4.1812168895566195, -4.864234400160686, -44.02235672110626], [-16.631384541368522, 20.814789270767125, -20.07103874913486], [-21.273769609909987, 20.07346493900841, 5.328651728829559], [122.64492977222245, -45.95407937469342, -87.04499277399452], [-0.998449468049659, 32.09550968710732, -5.771474070310162], [-8.280481686170434, 13.750271022497396, 38.087514456026256], [16.160793828299994, -28.548532744978534, 21.78221766008167], [6.45739921413512, -6.2802138324607775, 0.07819422602722426], [-11.246771545426292, 30.37252237011906, 24.599602783945826], [-12.032954301782508, -19.661335203831367, -8.934651728028738], [4.1215772055388875, -15.518224673798938, 31.645213115532393], [-56.72178158652534, -73.87213833990707, 46.7773368262581], [-15.870095726368815, 91.50584286924082, 51.81400858059865]];5;mc_amon00218_002_011;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;CC1CC1N;-133300.0484164672
6;-1436.4504639377053;['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.024244, -0.54015, 0.075205], [0.578048, -0.054668, 0.385797], [0.007298, 1.213146, -0.176297], [-0.563899, -0.02818, -0.619322], [-2.031242, -0.335686, -0.14615], [2.096889, -1.634371, 0.113308], [2.332379, -0.14762, -0.895749], [2.79215, -0.155008, 0.861755], [0.248787, -0.162445, 1.426488], [-0.610117, 1.972974, 0.333823], [0.570449, 1.703181, -1.044105], [-0.34486, -0.357598, -1.614958], [-2.662146, 0.373568, -0.715076], [-2.068984, 0.023752, 0.902249], [-2.325143, -1.360277, -0.150178]];[-0.0823, -0.044, -0.1082];[[0.24546851534422448, 22.50115013290479, 36.76898935528915], [9.794883080012411, 3.4601783985441426, 13.738807690382245], [34.87398920805784, 73.7576615471345, -50.97974789548722], [-47.828880246115325, -58.36189187014978, 21.612357095049028], [42.956436406807725, 52.88918185657036, 8.657098452465247], [-2.154683099532636, 2.381490348972637, -5.883900578482848], [2.596350451308039, -4.819681917394747, -3.1144914027633943], [-31.871581611182947, -9.59137128515006, -28.54673266862074], [4.42875466263757, -10.760670292990206, -6.0396558020952265], [9.675459041808537, -15.019269121153041, 6.734031106740767], [-8.158942143208781, -9.172872505099683, 34.92336323922352], [4.240664470563835, -3.747475565696564, -13.222149015242596], [-5.842973150674601, -18.386681924576035, 1.2818417264759818], [-4.796908224080226, -5.907813845828885, -6.021002836938371], [-8.15803973338778, -19.221935141908467, -9.908807280174488]];5;mc_amon00219_001_007;[6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC1CC1C;-123271.96006922054
27;-1045.068595670898;['C', 'C', 'N', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.788836, -0.625625, -0.773406], [-0.319743, 0.505941, 0.086165], [-0.830909, 1.683233, 0.117937], [0.973975, 0.206926, 0.853669], [1.650561, -0.891022, 0.559466], [-1.21842, -1.408846, -0.049919], [-1.668478, -0.434213, -1.473705], [0.072797, -1.117418, -1.393025], [-1.679613, 1.680719, -0.375161], [1.433728, 1.018007, 1.368677], [2.597657, -0.812687, 1.073653]];[-0.0541, -0.4533, -0.0365];[[-19.54517217352204, -56.23378776368935, -13.473531220175966], [14.96033144319843, 7.943802187104973, -7.506005355245144], [46.20995584141601, -18.914252525041388, 45.68104882062441], [19.79542547681337, -50.2659452845375, -61.88363928356419], [1.554926828313405, 57.30395213153503, 43.93405099896381], [20.34171426259347, 13.925172512824497, -24.114304332362323], [27.888045834373216, 9.381696778277528, 18.95170549716562], [-35.85701588749784, 20.62104271227265, 30.98940189733734], [-34.4274030705564, 4.44527433572086, -32.03969190434201], [-0.8726409692987704, 18.750354268261045, 20.191010636665023], [-40.04816758583285, -6.957309352728332, -20.730045755066584]];5;mc_amon00221_001_028;[6, 6, 7, 6, 7, 1, 1, 1, 1, 1, 1];11;CC(=N)C=N;-142630.2540121879
7;-1001.3859582941383;['C', 'C', 'O', 'C', 'N', 'H', 'H', 'H', 'H', 'H'];[[-0.595802, -0.752881, 0.085645], [-0.613521, 0.778132, -0.064675], [0.791218, 1.105009, -0.001257], [1.436698, -0.057963, -0.04899], [0.792648, -1.151686, -0.034105], [-1.114743, -1.29915, -0.700095], [-0.975806, -1.041761, 1.116659], [-1.141607, 1.264859, 0.789522], [-1.034228, 1.116015, -1.030425], [2.538026, 0.02388, -0.014364]];[-1.3673, 1.1672, 0.0337];[[-15.531394402408733, -13.615369647915436, 19.938926425668537], [-10.03401575347278, 2.2266304202549447, 7.961384355851362], [-11.45588397311991, 21.65606052994133, -2.5911197946451727], [27.922816479276538, -18.927552693966966, 7.741888879021482], [18.947479230934277, 7.439657481533049, 5.7189706573867705], [-15.397865022784588, 2.556613587836568, 3.214744272010442], [5.4685299943691374, -0.037926114724203666, -28.292241240887545], [9.870412766134523, -2.0902692999572756, -16.94559510312997], [5.716891913081622, 0.8994606840446453, 9.005326662761645], [-15.506968860367987, -0.1073049470466557, -5.752287485679652]];5;mc_amon00222_001_008;[6, 6, 8, 6, 7, 1, 1, 1, 1, 1];10;C1COC=N1;-155116.43630247214
2;-1284.8700600556447;['C', 'C', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.847682, 0.45509, 0.152305], [0.73242, -0.39428, -0.547378], [-0.532963, 0.380861, -0.50977], [-1.716202, -0.547297, -0.341657], [-1.337237, 0.479585, 0.71535], [1.840136, 0.411314, 1.277427], [1.907607, 1.567399, -0.146893], [2.757504, -0.18021, -0.096237], [0.80121, -0.683626, -1.667269], [0.656048, -1.294114, 0.023837], [-2.575835, -0.538894, -1.066061], [-1.597625, -1.62677, -0.21379], [-1.039485, 0.17943, 1.68828], [-1.966412, 1.4482, 0.63878]];[0.0998, -1.1782, 0.9756];[[27.9987398579881, -16.745824573688466, -17.002461151705756], [-19.14875693893359, 52.536021816516346, -5.364163511890739], [-25.417487280321325, -47.285057968124555, -1.578383554554204], [-8.579001463764335, 15.762063871016938, -18.51136152168488], [-46.896760864461974, 29.761002754058378, -60.80033008935084], [-15.943693709996294, -0.19370386893658093, -22.17496277851243], [1.0666009755827055, -44.43990447267248, 1.627412511793579], [-6.32264132390052, 34.18458605108571, 2.628413866748359], [17.41283231426185, 15.762624764374802, 41.9158926630341], [-1.6032632660580817, -26.063396892727464, 10.197744437842607], [15.069709205444967, 28.78644995186002, 17.18857813754802], [23.297600913755176, 4.160504153231456, 17.08694260095368], [13.61156790562091, -8.99823901033046, 19.287828846157428], [25.454553674782417, -37.22712538984259, 15.498849543621068]];5;mc_amon00225_003_003;[6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;CCN1CC1;-133309.35360322945
17;-987.5376316068734;['C', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H'];[[-0.715256, 0.752272, -0.044248], [0.705899, 0.709439, 0.005603], [1.084548, -0.579604, 0.014917], [-0.012254, -1.367054, -0.014948], [-1.066109, -0.573978, 0.027283], [-1.334188, 1.6353, -0.072742], [1.308604, 1.661976, 0.211353], [2.079876, -1.041253, 0.097579], [-2.035417, -1.064412, -0.005545]];[-0.0171, 0.583, 0.2054];[[-0.18846253988424125, -28.379476166619526, 10.845661645290736], [22.245285524392727, 71.412516613423, 14.950669373262125], [28.94123873131456, -6.637738879809288, 3.104321801416592], [22.964730271910554, -23.768234316381594, 8.764824365985566], [-43.41525191682428, 30.400310900664884, -20.23243136603114], [-3.573693490443084, -2.4888213840824482, 1.9856952987946788], [-12.977716907498316, -42.2055377558706, -16.99684747484291], [-19.553252358174223, 0.8152389296072304, -3.130462040699347], [5.55712268520631, 0.8517420590683555, 0.7085695826447498]];5;mc_amon00226_001_018;[6, 6, 6, 8, 6, 1, 1, 1, 1];9;c1ccoc1;-144285.3419733461
11;-1170.3256968661653;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.833087, -0.139068, 0.688898], [0.812927, -0.656152, 0.014497], [-0.464567, 0.055425, -0.242903], [-0.683716, 1.370101, -0.340168], [-1.52722, -0.867656, -0.506074], [2.820485, -0.654142, 0.672317], [1.805137, 0.705961, 1.373675], [0.914714, -1.612775, -0.50121], [0.107798, 2.11686, -0.287147], [-1.638221, 1.741231, -0.689195], [-2.495267, -0.504945, -0.473343], [-1.503925, -1.786684, -0.021569]];[-0.5064, -0.9046, 0.8964];[[34.13160949556235, -19.490095528914583, 13.764847134875533], [-7.524466217391484, 22.04096262793042, -9.96817066788697], [-31.997256112154894, -38.01619917792496, 5.650659064011626], [15.298528793211172, 12.37121924359525, -6.41546265261114], [-11.37253379715613, -11.640900517025395, 8.804901560099124], [-18.762461501207735, 5.042508365561285, 3.0991456925221437], [-7.4946772067299845, 6.449952257925009, -10.913056598992243], [1.9599214782171663, 4.073495719320513, -1.220347418332038], [0.38909278958885746, -7.449930249311425, 1.4646728021815894], [-6.2360977318421815, 0.2403564407866144, 5.505120874588153], [24.92821158492752, -0.7391246337062061, -0.8858616882138237], [6.680130796617452, 27.117754265942427, -8.886448102241951]];5;mc_amon00228_003_012;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;C=CC(=C)N;-132566.5371754922
19;-1166.154575073233;['C', 'C', 'N', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.084907, 0.158541, 0.176199], [-0.747341, -0.546257, 0.216936], [0.392942, 0.280694, 0.231983], [1.558381, -0.229338, 0.650716], [2.678785, 0.098594, 0.136522], [-2.228234, 0.459047, -0.894177], [-2.03459, 1.041643, 0.936498], [-2.904602, -0.549827, 0.554565], [-0.732532, -1.296046, -0.645261], [-0.621848, -1.113741, 1.178379], [0.552197, 0.936692, -0.56958], [3.597786, -0.329177, 0.599837], [2.835717, 0.815486, -0.630657]];[-0.5739, 0.6617, -1.6097];[[-7.697437191045008, 18.988133919900434, 27.862570840700947], [-4.55449912705162, -64.47270879360947, 13.844407426755312], [36.39871910326767, 70.17256401562888, -37.484743827691396], [3.9733709187471415, -31.18924950514726, 11.013589322007697], [13.186288600791965, -18.380081644597453, 36.07832211307498], [-12.980568807129737, 5.499484667125309, 24.865491137815223], [-7.716102014412391, -27.663555679269926, -37.56719989458154], [24.10392128322606, 22.566025216869598, -20.574066411275272], [3.039398098788629, 11.93282712956703, 21.404984266839524], [-8.289651640369923, 2.1972849066671056, -19.52889440793347], [-17.637457652965125, -16.147861263900715, 12.496484636304062], [-19.203899989519993, 6.310993003701168, -8.104439435990763], [-2.622082768148711, 20.18614521288635, -24.306505766025303]];5;mc_amon00229_003_020;[6, 6, 7, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1];13;CCNN=C;-143379.61205613802
10;-1143.1114099899378;['C', 'N', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.880905, -0.024308, -0.918489], [0.635062, 0.310822, -0.387576], [-0.181323, -0.599234, -0.084244], [-1.429226, -0.274416, 0.655618], [-1.537972, 1.086328, 1.068086], [2.713326, 0.850394, -0.644516], [2.483449, -1.186978, -0.531014], [1.614224, -0.064206, -2.168231], [0.118615, -1.615634, -0.192167], [-1.348153, -1.016202, 1.514262], [-2.268587, -0.697992, 0.143333], [-1.473631, 1.722671, 0.281878], [-0.891074, 1.554158, 1.816591]];[0.5364, -1.0339, -0.1766];[[80.95015953250235, -21.05419705471169, -55.6272248796284], [-8.763089509785662, 11.016834914228571, 17.61327994752437], [13.131179939016086, 19.744635575310934, 6.4049503489801465], [39.0234936852057, -30.110416785407345, 40.17361559498376], [-2.4623597872944485, 51.43858949356694, 40.26552739894706], [-50.3613244292585, -54.22975611395886, -24.44029484045996], [-49.08994164446615, 75.87941558185844, -28.689523310665418], [39.428802577688394, 1.599798296942485, 77.02327872812106], [0.04616875686058672, -32.647294753466056, -4.696724132454226], [-6.142720253057908, 26.623155419843656, -5.067916953254607], [-26.176711580868517, 9.24055324167486, -14.586988728829748], [-0.45769728076398425, -5.026183167130615, -4.0277064251967465], [-29.125958819956903, -52.475138206214474, -44.34427156224623]];5;mc_amon00231_002_011;[6, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1];13;CN=CCN;-143356.56889105475
10;-1070.7285023164168;['C', 'N', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.692129, -0.407119, -0.268239], [-1.210162, 0.712865, 0.529948], [0.09936, 0.765384, 0.68098], [1.146893, -0.116667, -0.128648], [2.405133, 0.37111, 0.114613], [-2.658749, -0.934957, 0.260488], [-1.950079, 0.088419, -1.348256], [-0.793424, -1.269333, -0.339238], [0.48805, 1.477601, 1.311695], [0.955236, 0.232028, -1.232824], [0.944393, -1.221096, 0.048882], [2.864366, -0.325641, 0.906474]];[1.323, -2.3625, 0.279];[[2.928335284826393, -31.23194262050278, -21.88314644732868], [63.4447157798562, -10.703230307024985, 23.000820735645387], [-79.86369724011023, -69.09385580709949, -63.72998875047189], [-60.97389041606748, 37.1718720578983, -23.719322755426425], [84.90785271111353, -83.17595039145208, 96.54229524668666], [53.157893650365914, 35.700173265980254, -35.552429449399014], [8.34218469881963, -41.38125931237967, 54.88149640848046], [-69.05605064612264, 44.87375014878516, -8.576328623111852], [24.280505453626752, 45.38979812608274, 32.592993635826986], [0.16359587241194185, -31.390600734051837, 37.657694642387035], [16.550256594057252, 26.478973809704318, -11.485952837549814], [-43.88170174277725, 77.36227294988112, -79.72813180573883]];5;mc_amon00232_002_011;[6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1];12;CN=CCO;-155814.05091104217
5;-1293.562149981329;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.041304, -0.042857, -0.099742], [0.581835, -0.553184, -0.368175], [-0.602112, -0.068364, 0.38769], [-1.593335, 0.862065, -0.067625], [-1.936337, -0.631553, -0.023995], [2.169532, 1.112445, -0.237677], [2.827112, -0.543913, -0.633291], [2.181483, -0.053006, 1.019915], [0.190468, -0.335419, -1.433285], [0.63221, -1.69418, -0.377176], [-0.377335, -0.093696, 1.465383], [-1.404695, 1.27484, -1.054367], [-1.978018, 1.549379, 0.598017], [-2.463417, -0.747409, 0.875555]];[0.5936, 1.1668, 1.5344];[[-41.88681395918309, 74.89140371071348, 45.90343058589624], [6.723113252309796, -28.106944843213654, -84.5364215402816], [22.650447375064896, -35.74721241549342, 59.62432407763738], [14.935272672715614, -30.45440094215661, -49.827548427225075], [8.416176375036562, 41.77905840013646, 28.893830791454043], [-9.404603283549935, -43.92772820111153, -10.345344770076492], [4.808735603258515, -11.314084677475176, -4.876014346496873], [7.0585974437542705, -16.7698504940345, -20.55462013183425], [31.932962080505845, -8.15181891614602, 20.32429336551023], [-5.764719633594749, 29.565152549016656, 9.89984128719604], [-11.118712358317634, 3.4862391878163757, -0.5244933948339485], [-10.065021416534208, -2.839735479062906, -5.7948525323614914], [-27.83582939014454, 29.132610090240743, 36.327469045324264], [9.550394052857605, -1.5426879692298763, -24.513894009908487]];5;mc_amon00233_003_006;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;CCC1CN1;-133318.04569315515
16;-1066.2014837373094;['C', 'O', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.610658, 0.544859, 0.154474], [-1.082372, -0.759874, -0.212711], [0.212173, -0.656016, -0.716411], [1.352174, -0.354682, 0.251529], [2.390245, -0.012222, 0.826926], [-2.589087, 0.487911, 0.530533], [-1.594031, 1.238506, -0.760167], [-1.086347, 1.033881, 0.972518], [0.453662, -1.576726, -1.344654], [0.149042, 0.26125, -1.346636], [3.202922, 0.469827, 1.405826]];[0.0947, 1.6311, -0.2212];[[37.83754456396649, 3.984747685925455, -40.63180380566351], [-19.696048929324167, 18.65766456568726, 29.792334517909268], [19.8042444279813, 13.578418278096441, -11.599012574164568], [31.88424143674014, 8.875361861221513, 10.33051133452995], [-36.61298155179258, 1.777117676395768, -9.216112283960433], [-39.056882848582795, -19.008546643499294, 1.4935143418220884], [-0.7449707314953543, -18.909926649841633, 25.599145579005945], [19.558669188742346, -1.4438628285301165, 0.6376895008697497], [-8.831633524087108, 26.372079156741847, 20.31705392798432], [17.850012519174342, -14.251857912058936, -9.275473300030812], [-21.992195737143664, -19.631195190138307, -17.447846052480948]];5;mc_amon00237_002_017;[6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1];11;COCC#C;-144992.27789002433
17;-1252.4255923329745;['C', 'C', 'N', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.273639, 0.328733, 0.109368], [1.06171, -0.298531, -0.256156], [2.072433, 0.167697, 0.655122], [-1.401482, -0.368891, -0.61599], [-2.734655, 0.058822, -0.225097], [-0.250118, 1.381663, -0.022649], [-0.363441, 0.15885, 1.217461], [1.240424, -0.076148, -1.306124], [0.975045, -1.431895, -0.271091], [2.453944, 1.144187, 0.383033], [2.93066, -0.46035, 0.648452], [-1.324983, -0.377012, -1.754691], [-1.31745, -1.424347, -0.296497], [-2.805749, 0.969927, -0.562414]];[2.2501, 1.0436, -1.9117];[[0.10530921021518791, -34.579630476537396, 33.035014362276044], [-11.362704526451415, -18.4264638492475, -18.60324130847976], [70.32665908976767, 19.80771651202321, 2.182150272573211], [-28.39013669788209, -14.793327521081414, -9.18142227488868], [28.67603341037143, 5.927299257364642, -12.512071068218985], [0.4215000931344211, 30.080452273230062, -9.343331909763874], [-7.597123844924281, 4.028838884301947, -20.19395265869644], [9.400206259087025, 5.078179048643508, -13.034994435979335], [4.354206836346985, 26.272173733063198, 13.744950243434536], [-23.738815281888495, -49.667706864265554, 10.095880037785122], [-34.37240113267525, 23.956623335360575, -2.760572437235736], [4.262555913015247, 5.93333034323799, 27.506713057752343], [-9.222358003444295, 5.4671022658218495, -6.3757661070554565], [-2.862931324672141, -9.084589313557231, 5.440644226497008]];5;mc_amon00242_007_018;[6, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;C(CN)CO;-156624.0200656065
23;-1124.7644628625198;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.413453, 0.864617, -0.427099], [0.004875, -0.490193, -0.810299], [1.177319, -0.284274, 0.185619], [-0.099907, 0.191909, 0.893052], [-0.797854, -1.037334, 0.466195], [-1.539351, 1.161239, -0.612711], [0.079982, 1.860372, -0.609689], [-0.216191, -1.097792, -1.720556], [1.920749, 0.47741, -0.116809], [1.641513, -1.328969, 0.458014], [-0.225838, 0.551617, 1.952672], [-1.788974, -0.88994, 0.497845]];[-0.208, 1.4334, -0.6515];[[-94.60529331777347, 113.00065426663323, -3.4685834981647274], [-32.10937905013812, -48.34962170313895, 11.581173082249775], [36.81089508546577, -69.9544535777884, -7.853206644510019], [5.288404962305486, 1.5202273326732323, 36.833396039938194], [50.02318755611944, -16.233635258095937, -8.548597011976556], [37.84037037553475, -21.175621573031243, 10.766517576600407], [11.632784757741636, -27.52471500715134, -11.074120743456959], [21.81601000261663, 18.62132270788928, 7.3839487943045725], [-6.03734226522167, -9.526052704111594, 5.541529138365073], [-15.674922625148106, 50.328135669639295, 2.0516648955910046], [7.183998020063076, -1.1156655074536574, -24.13089989799298], [-22.16871350156541, 10.409425353936081, -19.08282054512674]];5;mc_amon00243_002_024;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;C1C2CC1N2;-132520.97594148858
27;-1200.244701003374;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.589271, -0.052521, 0.225894], [-0.186323, -0.54825, -0.043232], [0.835343, 0.592564, -0.245031], [2.197891, 0.061075, -0.268698], [3.295957, -0.313749, -0.376714], [-1.704502, 0.393053, 1.231755], [-1.936261, 0.62944, -0.534895], [-2.297799, -0.908574, 0.208406], [-0.182118, -1.214645, -0.932958], [0.152272, -1.188223, 0.808059], [0.775026, 1.277263, 0.625163], [0.565052, 1.098589, -1.181498]];[-3.9687, 1.0505, 0.2657];[[-17.768781405431497, -19.94047629378424, 15.46733634914914], [12.197647058668075, -21.9575934788298, 7.581957193661966], [-11.928355398377807, -11.16907299259904, 17.0731550595755], [24.283248257721336, 1.9459418338284715, -18.618965295636784], [-21.284536865067285, 3.981577986251948, 6.804306419778958], [4.421726301259015, 2.80145717548609, -10.062297585576465], [-2.4771778071673074, 12.654396868411059, -6.590048714538259], [7.970242439114027, 7.54673830840077, -0.11004300785702953], [1.4153711061001244, 9.130358448723104, 7.865243914014611], [-4.978651901880631, 8.825268036676936, -11.532716876578789], [-2.121915306387092, 0.24317276578645758, -12.795139597497958], [10.271183521449043, 5.938230155827191, 4.917213327326158]];5;mc_amon00247_002_028;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;CCCC#N;-132596.45617962943
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14;-1138.9262143956716;['C', 'C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.152808, 0.981422, 0.071192], [0.458439, -0.320936, 0.537587], [-0.790874, -0.696964, -0.249427], [-0.934263, -1.803987, -0.883225], [-1.795387, 0.248038, -0.242624], [0.537549, 1.838022, 0.387068], [2.110595, 1.092238, 0.579749], [1.345185, 1.001908, -1.037529], [0.239051, -0.209769, 1.614801], [1.199504, -1.119718, 0.394815], [-1.862327, -1.82288, -1.351533], [-1.477886, 1.062586, 0.221978]];[0.7602, 2.8452, 1.4592];[[-12.241086055465654, 0.3906011539677208, -12.180517873563765], [15.563666522354302, -5.482865385073603, -11.66706921601341], [-11.39640200330217, -8.257353432361196, -9.565069774204158], [-2.170729630015953, 25.164365475903843, 11.173892169356666], [18.28390207066597, 14.136322181086426, 12.190784712236878], [4.854449004834916, 3.891438984762231, -9.5636337449095], [2.3731872299625727, -1.2711645937186817, 1.2860217456862755], [-7.856468838225625, 0.6479148358060225, 22.97030363085761], [-2.03981617163377, -6.054986096662795, -6.838662027313887], [-10.122057037520506, -3.135198209983294, 5.544549424585957], [14.050339482385949, 2.1809419209206475, 8.766246165427592], [-9.298984574040029, -22.21001802046837, -12.116844026325206]];5;mc_amon00252_001_015;[6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1];12;CCC(=N)O;-155882.24862312144
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22;-1301.2229147109156;['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.498664, -0.920969, 0.265216], [-1.193643, 0.303143, -0.238753], [-0.044967, 1.399598, -0.102718], [1.114676, 0.718828, 0.18248], [0.983126, -0.770168, -0.088212], [-1.040921, -1.851984, -0.141411], [-0.534087, -0.911427, 1.391208], [-1.274185, 0.2141, -1.359313], [-2.071433, 0.49937, 0.260688], [-0.143186, 2.499901, 0.135168], [1.94617, 1.342301, 0.503629], [1.264972, -0.982542, -1.216518], [1.65264, -1.339791, 0.568154]];[-0.0717, -0.0954, 0.269];[[-14.51254169732863, -50.386035754172916, 11.321665631464226], [85.64321947790415, 38.061726405596104, -71.4466552157053], [10.328003323003774, -32.40376742718489, 57.159035312343086], [-39.91054712357736, 51.985420199568054, -27.33675169793023], [21.452297341015832, 10.202383369800243, -24.778320246420076], [24.06413461527038, 23.367642620046013, 16.70725930141693], [-4.613949079700941, -6.290213861397063, -20.500073549237282], [-20.826262089450697, -2.2538544999797447, 19.307632057735272], [-53.030372826015125, 17.024035979936134, 19.24825918345437], [-4.72012749674766, -30.997567461105305, -15.73805692380775], [14.07714022399498, -16.667303061050735, -5.4548752649488454], [-14.695368029750027, 4.253406117773651, 48.18782946454797], [-3.255626638618692, -5.89587262782955, -6.67694923873342]];5;mc_amon00283_001_023;[6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1];13;C1CC=CC1;-122508.46045544598
17;-1144.9723077654276;['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.959128, 0.029285, -0.114372], [-0.515278, -0.299649, -0.342757], [0.504779, 0.389576, 0.181876], [1.875147, 0.069959, -0.052634], [3.04104, -0.183961, -0.239013], [-2.479097, -0.815546, 0.354256], [-2.469404, 0.233884, -1.065871], [-2.072728, 0.903154, 0.533756], [-0.297877, -1.156442, -0.975867], [0.306978, 1.249707, 0.822739], [4.071235, -0.413301, -0.400453]];[-0.9706, -0.1053, -0.0784];[[0.6118148855027697, -0.8693147412463241, -0.8732172783303174], [-1.944799888154851, 1.6817717346642358, 1.0432035403945348], [-0.9437522861790207, 0.9540096382837127, 0.12828686475075038], [2.4138834226655694, -0.6680062018996404, -0.06090969836502896], [0.13677022856080423, 0.12704412428766165, 0.502012599319411], [-0.18922265117893575, 0.2550890815436887, -0.4687787785002092], [0.8187548890280872, -0.4803796658574579, 1.6126988441733456], [-0.18302910782138593, 0.27960356016337606, -0.10620213346776974], [0.24973747113346037, -0.6368274089645347, -0.8313435653221231], [0.14544925284453142, -0.8878194787716094, -0.7973780929134882], [-1.1156038447589238, 0.24483054361794418, -0.14836993009700034]];5;mc_amon00291_001_018;[6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1];11;CC=CC#C;-121723.93778395273
6;-1131.9767408700136;['C', 'C', 'N', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.687266, -0.52712, 0.636332], [0.491685, 0.222882, 0.180869], [0.546018, 1.464486, 0.026494], [-0.499892, -0.656309, -0.113638], [-1.731099, -0.149146, -0.59392], [1.524951, -0.939953, 1.685304], [1.882155, -1.44301, 0.037133], [2.581534, 0.182049, 0.600791], [-0.367656, 1.823393, -0.315858], [-2.378625, -0.972209, -0.78175], [-2.188524, 0.467664, 0.164563], [-1.577467, 0.52205, -1.480223]];[-2.121, -1.0498, -0.4986];[[35.11775369854953, -10.964159557252556, 28.274789512456938], [9.865038625124292, -34.40321943601038, -11.064851180289054], [-30.87867348491193, 34.83748963605988, -7.968910762071996], [-10.086018749911986, -2.186204594751933, -0.7284356427383804], [23.53253103740525, 34.87111833528959, -4.657986916130068], [6.266959910556253, 16.951303645677026, -23.434042669884416], [-3.0849786884071433, 15.56893512529085, 0.15736794024386763], [-26.267028455516122, -25.99833682067845, 5.692289683704046], [16.519989697511573, 0.2475923208493693, 5.337564359860642], [-8.35755886876614, -18.03461402571143, -10.75677131336937], [-8.181644687260148, 8.125896867936937, 11.960910929554942], [-4.446366476910273, -19.01580149669889, 7.188077244483901]];5;mc_amon00292_001_007;[6, 6, 7, 8, 6, 1, 1, 1, 1, 1, 1, 1];12;CC(=N)OC;-155875.29914959578
9;-1011.6485515189734;['C', 'N', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.473546, -0.118571, 0.390055], [-0.05156, -0.520795, 0.232254], [0.902997, 0.18918, -0.449078], [1.954438, -0.27955, -0.976202], [0.56035, 1.476457, -0.50764], [-1.977586, 0.046602, -0.581404], [-1.945479, -0.927879, 0.990532], [-1.434872, 0.875603, 0.928564], [0.037992, -1.48959, 0.059702], [2.099185, -1.266118, -0.728256], [1.374019, 1.87665, -0.908568]];[-1.8757, -1.1047, 0.6123];[[30.66580793358694, 23.312243432112254, 10.17210698668614], [-25.595901172606126, 2.1117184311560813, 9.29758886266116], [-32.104430618885765, -18.108319919054694, 9.620546040506332], [24.729526081749114, -0.6538261537530616, 0.3774646283473998], [35.38645837741878, 23.095104181713822, -19.05787917092813], [0.7389953792114764, -6.08866104291355, 7.866063316361933], [0.670384958931087, 18.46887355337146, -8.28289720365451], [-11.961902275954886, -27.29140945834328, -7.942236903315586], [2.9745989073711843, -24.921052783233183, -2.253383729021876], [-3.5109528843728937, 10.223864518167467, -6.965365820959462], [-21.99258350062785, -0.14853475922330694, 7.1679929933166]];5;mc_amon00294_001_010;[6, 7, 6, 7, 8, 1, 1, 1, 1, 1, 1];11;CNC(=N)O;-165943.94489813573
20;-1102.2719057163124;['C', 'C', 'O', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.318741, -0.802614, -0.096534], [0.650789, 0.414749, 0.427857], [0.630286, -0.838822, 1.170827], [-0.7734, 0.856399, 0.086091], [-1.566102, -0.184121, -0.518562], [2.375764, -0.86336, -0.017157], [0.795977, -1.329011, -0.902819], [1.259984, 1.191438, 0.951576], [-1.258792, 1.023495, 1.147839], [-0.870315, 1.770008, -0.551679], [-1.445909, -1.091105, -0.03062], [-1.099813, -0.248791, -1.505348]];[1.8584, 0.6255, -1.5572];[[-42.62460928748936, 19.965646531445994, 11.532996730347193], [8.108974015695773, -0.2678912056271862, 27.685302451552925], [9.68732555308156, 12.494616968146273, -21.71636545956955], [-20.501741999458247, -0.11056595494121092, 54.12021115094391], [22.600992708067654, -9.708114181954084, -68.94063942636066], [21.969789648355434, -5.4407189332233195, -4.012111692534457], [10.08788286060662, -2.449518531116216, 3.353320506034304], [-6.1213197405222575, -13.579229379696397, -13.490075795501362], [20.485340908480207, 7.2378995160074435, -44.75412570682341], [8.116966449590066, -11.905292364726462, 16.36727491907797], [3.853457136448556, 18.154802918494212, -8.735285563566158], [-35.663058252856004, -14.391636568630101, 48.58949670057823]];5;mc_amon00298_004_021;[6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;C1C(O1)CN;-155845.59431444207
6;-1027.9231677376665;['C', 'C', 'O', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.57542, -0.104518, 0.34825], [-0.364361, -0.181828, -0.492899], [-1.33054, 0.790763, -0.870181], [0.938756, 0.124984, 0.172179], [2.009703, -0.001359, -0.741845], [-2.477193, -0.682473, 0.296795], [-1.607686, 0.475021, 1.310412], [-0.18463, -0.872294, -1.282056], [0.930067, 1.176758, 0.555395], [0.912582, -0.620276, 0.991507], [2.880566, 0.00502, -0.236466]];[1.0791, -1.4102, 2.9161];[[-2.030324859929035, 51.572595573254205, -21.77646642797673], [-18.79607004147955, 15.457697995633886, 1.429510836330916], [3.1787130993282386, -18.928625862019537, 48.762779545168584], [4.632631690384111, 29.02563361562565, 9.697080117059963], [33.01094693819318, -10.007186552158483, 20.61524641896771], [-2.7635974667408303, -18.245750649941776, -14.653545307047093], [16.75581274441423, -9.813136423474553, -20.971445718379456], [-7.647004221679397, -30.071272832462153, -9.7964033026018], [-4.769117321892299, -16.93394441128852, 6.216168823232765], [19.95512948453079, 7.222295296776733, 0.5789581557782837], [-41.52712004512943, 0.7216942500545452, -20.101884326354195]];5;mc_amon00299_003_007;[6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1];11;C1C(O1)CO;-168301.1105041244
22;-984.909559429258;['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'];[[-2.062705, 0.082508, -0.153925], [-0.606304, 0.111864, -0.020223], [0.615313, 0.002807, 0.070168], [1.973322, -0.143253, 0.312443], [3.161949, -0.235279, 0.578727], [-2.372618, 0.261276, -1.177225], [-2.518413, -0.792904, 0.233428], [-2.517505, 0.965347, 0.34707], [4.164027, -0.484931, 0.834558]];[-1.2619, -0.1671, 0.0045];[[5.851375878653081, 53.99018350088799, -1.426262872467939], [39.19285857703838, -14.130416792244649, 0.5682039446525669], [-32.844446990023506, 2.291300357177659, 4.27526791469875], [16.943006455772224, 5.414111480445853, 4.052460439669053], [-34.38805634221122, -5.141153261461054, -7.714274664170388], [1.6590063420970826, -9.92434865088941, -13.202654117138419], [-7.637287603974675, -25.073102316056293, 8.864366928422127], [7.122567746255971, -10.940471595906507, 5.004157726900264], [4.100974750571614, 3.5138960922253615, -0.4212653005660132]];5;mc_amon00300_001_023;[6, 6, 6, 6, 6, 1, 1, 1, 1];9;CC#CC#C;-120935.60297106879
11;-1463.5255181521345;['C', 'C', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.417314, 0.500529, 0.420369], [1.247738, -0.348257, -0.063619], [-0.035336, 0.232458, 0.297626], [-1.163836, -0.555823, -0.177565], [-2.468007, 0.083137, 0.250619], [2.406108, 1.464074, -0.137089], [3.37847, 0.001129, 0.259685], [2.309258, 0.726544, 1.489145], [1.316071, -1.336787, 0.418946], [1.372159, -0.511702, -1.156933], [-0.121, 1.166227, -0.111921], [-1.075055, -1.532591, 0.279879], [-1.166951, -0.675228, -1.266906], [-2.494985, 0.13053, 1.344621], [-2.563479, 1.110074, -0.132427], [-3.334824, -0.479537, -0.074597]];[-0.0068, 0.0444, -0.9417];[[-7.556363617884444, 16.01464731267655, -3.3220907227939382], [7.872968352351023, -6.531017356720493, 0.12262694086685504], [0.25257039762803946, 5.238251846708279, -4.199680123345065], [0.011360165683577872, 11.515144194400818, 1.2425614041097484], [1.1749186138082521, 8.64001077109778, 12.265723859474809], [5.498113857988543, -8.953952151480296, 7.775017161767004], [-1.4683037862445452, 1.15633205463034, -2.1180056543767836], [0.4422744921543168, -0.9260420487589544, -2.5634000417204006], [-2.851717014978028, 1.924014816745482, -3.2201907481048764], [-3.6915403866470475, -1.567744368070586, 3.6634115254591406], [4.402004911333798, -3.3847364631799226, 2.7928267698655187], [-0.43794031620718976, -12.370546883058445, 0.7212222932756241], [2.7131988861857423, -4.97240736821782, -7.1791586843475566], [-1.1531706557042003, 2.6682195078408784, -0.2304358618608511], [0.37379806965286716, -3.018562037074, -0.25627490259625424], [-5.582170783299651, -5.431611827539615, -5.494153215672974]];5;mc_amon00303_002_012;[6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];16;CCNCC;-134116.28112587373
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13;-1198.8340082497343;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.129566, -0.684447, 0.069221], [-0.034642, 0.266659, -0.341931], [1.36125, -0.199117, -0.040702], [-0.361668, 1.552662, 0.30764], [-0.642628, 2.565565, 0.77584], [-0.94914, -1.032415, 1.10603], [-1.134651, -1.568385, -0.593516], [-2.160426, -0.254446, 0.001777], [-0.051937, 0.406235, -1.403791], [2.089407, 0.616538, -0.280562], [1.644076, -1.094034, -0.550718], [1.476361, -0.457012, 1.036348]];[0.9405, -3.5626, -1.6178];[[-24.322802504750708, -29.40332117833093, 3.1387793895620413], [-12.553447922206155, 13.737095364782341, 8.938014716533814], [28.63293474421594, 20.864243937764375, 40.243146212400944], [16.36668319437274, -12.79757290229782, -17.123252441583237], [-5.348923339723167, 16.91360876605807, 10.859788331489948], [-5.734868960238517, 3.1886751819908414, -8.84821841732829], [2.9461380162885593, 2.9004767908384705, 6.322182411153177], [19.923048281774683, -2.317223591207794, 2.4423454995692473], [-9.405440473213046, 9.870951128892385, -20.690217583374064], [-9.227770090728205, -16.685374973891832, 3.6501113565335648], [-0.13941698115013051, -15.0160377587848, -19.308307975735236], [-1.1361351504630437, 8.744479234186699, -9.624370313400854]];5;mc_amon00313_002_014;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;CC(C)C#N;-132595.04548687578
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20;-919.5850951348084;['C', 'C', 'C', 'N', 'N', 'H', 'H', 'H', 'H'];[[1.28498, -0.302759, -0.067866], [-0.017986, 0.03299, -0.159878], [-0.339467, 1.411222, -0.556101], [-0.538294, 2.500299, -0.885138], [-1.13363, -0.780274, -0.029458], [2.046852, 0.472501, -0.079765], [1.675825, -1.317562, 0.173536], [-0.941121, -1.52307, 0.686037], [-1.953738, -0.317001, 0.27023]];[0.0503, -3.2553, 2.5913];[[5.881786259546123, -10.770229196494936, 14.44100585651156], [10.44216231573426, 25.005370589175858, -10.105390322626699], [12.71159613270261, -22.7766531238684, 8.076837079350195], [-4.847450288982674, 9.645643943083883, -1.992367913857465], [25.125582012558635, -52.506746266370605, 28.468357011972476], [-4.140812408832553, -0.7458043636953077, -9.17368479252069], [-16.77958489905501, 16.64950981615699, -3.9471678309486014], [-6.120302306059156, 16.393469706129142, -27.726277312203273], [-22.272978003433284, 19.10543889588337, 1.9586905959646033]];5;mc_amon00317_001_021;[6, 6, 6, 7, 7, 1, 1, 1, 1];9;C=C(C#N)N;-141876.49844710407
12;-1037.4723690890592;['C', 'C', 'O', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.353032, -0.961917, -0.176659], [-1.031406, 0.228815, 0.262955], [0.086426, 1.034378, 0.688309], [1.295751, 0.536341, 0.156001], [0.799787, -0.425436, -0.922847], [-0.857816, -1.567844, -0.882758], [-0.080572, -1.66554, 0.605643], [-1.620485, 0.767766, -0.534041], [-1.69541, 0.031663, 1.137751], [1.984542, 1.281886, -0.420122], [1.877397, 0.009579, 1.147905]];[-0.9536, -0.9643, 0.6195];[[43.46380417400052, -33.82413202573737, -57.39767705588769], [-19.91878406926966, 48.14898671015013, 24.39469883516776], [4.6115157749010764, 21.634209405405706, 1.3887897413858155], [3.934423812096679, -40.47405047357755, -10.618627904029694], [13.369914176602789, 14.698231787591972, 89.34505990621378], [-22.032293090215113, -11.149872178115897, -22.855099929779815], [12.826953990517236, 5.422903157729574, 13.55797353732916], [13.96893523876943, -12.73345911544876, 14.012689663966993], [9.343749318774377, 8.506793262410461, -10.705541472256433], [-33.43075486468559, -24.007699019736677, 30.457581314219585], [-26.137463275670704, 23.778088489328415, -71.57984663632945]];5;mc_amon00319_001_013;[6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1];11;C1COCO1;-168310.6597054758
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18;-1125.6925154892563;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.323482, 1.197579, 0.612787], [-0.138542, 0.08524, -0.507032], [1.08428, -0.67321, -0.324669], [2.22212, -1.103417, -0.140774], [-1.250826, -0.95183, -0.482919], [-1.288503, 1.80615, 0.439492], [-0.448539, 0.883776, 1.681549], [0.543564, 1.831269, 0.688578], [-0.201571, 0.569029, -1.448269], [3.251314, -1.408451, -0.21237], [-1.42811, -1.201755, 0.580778], [-2.156653, -0.612604, -1.160734]];[-0.7764, 1.5387, 0.3164];[[-37.354503915667074, 3.319650303067758, 5.905984123944776], [-55.691556857551134, -25.68989290669563, 63.93725011150245], [75.2118493195693, -4.459550435372697, 7.033795996439863], [-44.49570565394306, 19.473630403599714, -17.457667022438297], [-45.29082950103562, 24.822314207470264, -8.180240675133911], [36.08325631447471, -16.62713455871613, -4.791714327869989], [2.372462693299455, -18.503346557190593, -21.708631534664715], [9.176431154078433, 15.785183824078809, -11.17982838954581], [7.159873676569684, 10.7328663467707, -26.265361191116217], [-8.567126651743942, -3.630620015892545, 6.759764609402493], [-9.414466943065177, 20.91990756379285, -73.53796685236779], [70.81031755083546, -26.14300936073355, 79.48461515184714]];5;mc_amon00323_001_019;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;CC(C#C)N;-132521.9039941153
31;-1238.36732607606;['C', 'O', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.74862, 0.792326, -0.782936], [1.084941, -0.004007, 0.157927], [-0.270461, 0.224294, 0.258751], [-1.219404, -0.543832, -0.645921], [-1.1141, -0.885301, 0.810236], [2.82079, 0.525261, -0.724779], [1.558673, 1.876083, -0.580894], [1.36866, 0.607372, -1.803233], [-0.570548, 1.256877, 0.525763], [-0.748548, -1.280422, -1.33055], [-2.105138, -0.043987, -1.023943], [-0.568331, -1.793229, 1.046801], [-1.907529, -0.670708, 1.52258]];[-0.4263, 0.7595, -0.7332];[[-6.376112366802805, 10.132534952340976, -5.8694003586520775], [6.138156027826583, -7.211500767735228, 11.371492646271976], [-19.122097310029815, 4.994749422669208, -3.4531678244813753], [10.891609839435544, -6.806819174589345, -12.75727633128954], [9.543423796710625, -2.6845375913452334, 10.684277329141828], [-10.921736809097023, 8.116993723474275, -0.5858560768410576], [10.591459557894364, -10.910654125539747, -0.14794659198123444], [3.131839964762428, -2.444175221453356, 1.2523705158565703], [6.307963230911863, -9.383036756066927, -3.65101969545983], [-8.769681489016873, 14.556375572536714, 8.620866876025161], [-0.7176245122021403, -0.7901007091138935, -0.6837788077198147], [-0.02698217223007629, -1.4326283598781109, -0.44351367515424783], [-0.6702177581626751, 3.86280022052172, -4.337048005716362]];5;mc_amon00324_003_032;[6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1];13;COC1CC1;-145792.71579691084
2;-1100.692272351993;['C', 'C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.710205, -0.078825, 0.034127], [0.400612, 0.551055, -0.391294], [-0.850203, 0.142032, -0.035091], [-1.136832, -0.909048, 0.775699], [-2.056522, 0.824124, -0.440062], [1.786457, -1.208063, -0.337034], [2.564137, 0.636587, -0.332688], [1.832703, -0.083141, 1.290893], [0.370558, 1.147879, -1.347755], [-0.690232, -1.778523, 0.534516], [-2.197551, -0.877541, 1.0517], [-1.882177, 1.855097, -0.493356]];[-0.5383, -0.3598, 0.0558];[[20.07419421895574, -3.2150478421998994, 48.44134614737595], [-28.26822124964678, 1.6822674078642084, -33.72279413022722], [-0.5629471999265439, 45.96727637718742, -18.87441012349624], [-74.86381439810447, 11.433224118626434, 28.266734230046865], [46.63668421957119, 42.876213240959565, 9.846112921125348], [9.204520883171604, 54.54573117744652, 15.917131318418829], [-30.151352513962955, -43.45175860374857, 10.964533090884116], [-10.506324721246473, -4.051400315648059, -79.21072962079923], [9.72132660012177, -5.284695714053061, 28.815394657932092], [-7.578896589525295, -6.676224702070302, 3.0574107205770997], [69.21343993114546, -17.871805538478394, -16.962488309844822], [-2.9186091805532506, -75.95378079170692, 3.46175791218616]];5;mc_amon00327_001_003;[6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1];12;CC=C(N)O;-155844.01468107777
8;-1300.1784090736369;['C', 'C', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.013021, -1.120527, -0.273279], [-0.008695, -0.008094, -0.077489], [-0.594772, 1.287855, 0.150179], [-0.099243, 0.944915, -1.194911], [1.32042, -0.322263, 0.557527], [-0.428877, -2.026146, -0.670788], [-1.556108, -1.39457, 0.626726], [-1.652128, -0.607032, -1.135732], [-0.01707, 2.063855, 0.707631], [-1.67767, 1.314052, 0.468452], [0.763048, 1.384271, -1.361887], [1.937572, 0.586642, 0.88234], [1.086963, -0.838478, 1.524151], [1.942075, -0.944645, -0.086558]];[1.1668, 0.1093, 1.5382];[[13.516063063868334, 3.209431793694949, -62.692117847350744], [18.449038324625192, -7.507121212855608, 3.4341508122613815], [-14.362891080494858, 44.97483665023217, 36.93050174011174], [-47.43666993297928, -17.166408027149256, 7.297177524604141], [9.618470853664341, 13.951162152833577, 33.390014796603644], [-27.645626064955135, 22.798722439477693, 7.726284659790772], [-5.6004430998986345, 0.38078611311563587, 1.9579352279541193], [15.620806495593225, -44.3585168305507, 43.395598118699056], [-7.657375412605136, -16.1925726466877, -8.010172591417067], [20.038412068694576, 5.497314614599114, -28.989792174311855], [34.347679135371365, 21.791234643365378, -2.6029957924866167], [-21.152997293169342, -21.23093419602816, -17.164342326875683], [10.181172588633004, -0.06083380581766477, -16.540651443531473], [2.0843603536523414, -6.087104059871532, 1.8684104817696312]];5;mc_amon00328_001_009;[6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;CC1(CN1)C;-133324.66195224746
22;-1092.7168846444058;['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[0.608259, 0.645439, 0.559858], [0.790036, -0.421738, -0.578465], [-0.747124, -0.577539, -0.576771], [-0.904066, 0.375838, 0.526907], [-1.074978, -1.002196, 0.768608], [0.8589, 1.636688, 0.151244], [1.02438, 0.533554, 1.54153], [1.186402, 0.00954, -1.498909], [1.273646, -1.362413, -0.29532], [-1.516084, -0.771005, -1.361158], [-1.71162, 1.050467, 0.794022]];[0.5001, 1.5547, -1.2903];[[-14.844991372699589, 15.225976703752055, -19.23596103331821], [-16.756626217656287, -5.988069028845468, 7.613411097081267], [-21.7218890140324, 0.9006725931603673, 0.9750591477878037], [14.188871841030865, 7.726132874696042, -1.8442707226025545], [-5.07594733342258, -4.351510279273451, -12.101410565326065], [-1.7947259332053136, -2.6484838880630304, 6.165758384467152], [15.900407684114498, -7.917781715748527, 10.875977160499573], [4.086187562046122, -2.555670860099778, 0.6449811145219753], [4.776541747502413, 4.278499277066991, -4.586106001386702], [22.385507678037545, -3.632951340081889, 12.657706494968767], [-1.1433378275363268, -1.0368119649212069, -1.1651450766930072]];5;mc_amon00329_001_023;[6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1];11;C1CC2C1O2;-145018.7932909314
16;-1290.1258403299264;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.154673, -0.149064, -0.509479], [0.29021, -1.011886, 0.433538], [-0.70675, 0.213723, 0.509835], [0.574892, 1.055555, 0.214025], [-1.74599, 0.253743, -0.435314], [2.234716, -0.264847, -0.496612], [0.773911, -0.188608, -1.52919], [0.894217, -1.229027, 1.383599], [0.031984, -2.057169, 0.100664], [-1.193938, 0.404628, 1.430321], [0.382712, 1.902869, -0.424905], [1.154405, 1.452083, 1.120928], [-1.233438, 0.434538, -1.432085], [-2.100502, -0.852208, -0.605354]];[1.2309, -0.9484, -0.4547];[[7.882642280497851, -6.893405456205576, 16.023188781718186], [25.7287273603461, -36.68621548835692, 14.955139918630296], [53.01205070493194, -26.111241214735323, 41.040089108988134], [-7.584353738009202, 31.31109854740364, 5.424544334066325], [-9.428877040495951, -68.5398520695514, -131.53015529295922], [4.669967266224138, -4.415962025122493, -2.799491084180937], [4.25404764696309, -1.467051559213036, -4.893590586137999], [-22.82945417787598, 18.069623020646326, -20.182343470591825], [-11.735644061662224, 23.269108005504126, -1.0280309600269588], [-2.876150857766141, 0.10567444309937808, 36.0440756010769], [-1.5976258727741852, 16.954100997540024, -6.1069760490704255], [-20.8527236862387, -23.09006088477726, -24.721808758339016], [-42.54315405356759, -11.185451552977074, 61.44684209885167], [23.900548229426857, 88.67963523674558, 16.328516357974866]];5;mc_amon00331_002_017;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];14;C1CC(C1)N;-133314.60938350373
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13;-1171.6783801339848;['C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.758193, 0.757537, 0.137945], [-0.307798, 0.501229, -0.076345], [0.219788, -0.698186, 0.15622], [1.636623, -1.037034, -0.137104], [2.583334, -0.374016, -0.779095], [-1.966176, 1.597143, 0.884459], [-2.300606, 1.00655, -0.813837], [-2.199997, -0.218422, 0.503377], [0.270385, 1.369822, -0.26033], [-0.40688, -1.543975, 0.563757], [2.029909, -1.988683, 0.238125], [2.101686, 0.528844, -1.054897]];[-3.1063, 0.7346, 0.7902];[[-31.831562522300967, -6.497940064280232, 11.546724980672744], [-26.839592664178973, -6.283574449323748, 21.666492197740748], [14.312887378350274, -25.462889996781957, -3.070951611176345], [56.72079972669381, 10.312759593373045, -14.335814042580578], [-76.31965520508655, 7.725480673117131, 24.33824308067617], [6.318409128563913, -24.690855271403894, -20.472882672501957], [12.09724833343156, -0.5863564933252402, 15.364839906470635], [1.029239311679523, 27.8070839020093, -3.675389503911105], [21.0460196327332, 15.163348750681857, -15.753238990743743], [14.336390351612122, 22.30655452653668, -14.881473157381768], [-12.163523872059447, -2.3107596806502597, 1.9078082004200685], [21.293339214740474, -17.482852675773735, -2.6343595735059226]];5;mc_amon00366_003_014;[6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1];12;CC=CC=N;-132567.88985876003
23;-1298.842960783374;['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.319263, -0.802296, 0.393482], [-1.145789, 0.664093, 0.196444], [0.009835, 1.223847, -0.234153], [1.223478, 0.476742, -0.66573], [1.74177, -0.554821, -0.049106], [-2.351088, -1.132296, 0.171417], [-1.161707, -1.157901, 1.3895], [-0.683722, -1.38543, -0.297546], [-2.006491, 1.342829, 0.420605], [0.121246, 2.323547, -0.342048], [1.783478, 0.885973, -1.473265], [1.378459, -0.924071, 0.923525], [2.689068, -0.975839, -0.390456]];[0.0137, -0.0392, 0.099];[[-26.008426972014732, -16.088851250861897, -34.35880569430759], [10.313347760615116, 26.701482457828767, 1.532100958872571], [-1.0060304220387104, 2.346344984616699, -6.366677974508594], [-30.287732607397466, 29.418317071361678, 12.537715634301765], [26.62745046369605, -31.354488925538057, 33.11583043865049], [2.463971318104885, 7.86607991785667, -0.7421152744007764], [11.286711184297753, -1.259762924298264, 22.28293059952747], [-0.09968367514181697, 5.482270102905216, 8.762170498469924], [17.754547995337553, -15.087494149591347, -1.6027936809212657], [-10.069431485028701, -15.546432984997368, 0.44318876018584485], [4.428504454395479, 9.386929806582499, -21.21551733652376], [-0.951953424578564, 0.3791852546946724, -14.501096152529268], [-4.451274590246842, -2.2435781747382113, 0.11306922318317679]];5;mc_amon00367_004_024;[6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1];13;CC=CC=C;-122506.08050151845
22;-860.092509669391;['C', 'C', 'O', 'C', 'N', 'H', 'H', 'H'];[[0.129765, -0.5092, 0.183287], [-1.117104, 0.405626, 0.017531], [-1.929388, 0.476447, 0.919726], [1.285447, 0.042903, -0.573985], [2.325677, 0.361789, -1.043335], [-0.116178, -1.540828, -0.089751], [0.431944, -0.598587, 1.189177], [-1.231527, 0.952777, -0.956224]];[-1.3605, -1.583, 0.0787];[[-3.550250994054916, 24.971365984672484, -43.83680892936923], [-10.888596668140977, -11.690865087075244, 28.88980374315953], [15.450273570023775, 3.3259434553937233, -26.757908566794043], [61.49408876704904, -5.366459261448506, -17.834478263385733], [-69.06031367280661, -13.635194204272226, 24.64609526995376], [0.5769493749152377, 1.8953084607049753, -13.536271826246157], [3.5100635185834697, 6.8828196316693235, 37.20248521419132], [2.467787290252041, -6.382917793823479, 11.227082172669494]];5;mc_amon00370_003_023;[6, 6, 8, 6, 7, 1, 1, 1];8;C(C=O)C#N;-154346.8707892996
4;-1425.3663919828466;['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.133038, -0.048495, -0.127659], [0.805722, -0.670599, -0.322711], [-0.442991, -0.102773, -0.194694], [-1.631504, -1.001398, -0.357114], [-0.758613, 1.416034, -0.219875], [2.085988, 1.02423, -0.243093], [2.823773, -0.394264, -0.935064], [2.507757, -0.400251, 0.82374], [0.945825, -1.76945, -0.200125], [-2.565772, -0.508844, 0.177602], [-1.935164, -1.248266, -1.586035], [-1.381266, -2.039372, 0.197481], [-1.234241, 1.804513, 0.715838], [-1.403773, 1.668447, -1.074143], [0.122479, 2.166526, -0.253535]];[0.1215, 0.2317, 0.185];[[6.778581217864601, 1.3654670129239561, -38.662779965046845], [-37.494330005080336, -1.2188710711215942, 38.18787879245224], [43.03313649830872, 3.9897862395778065, -34.908108837203315], [-45.98515855866011, -42.01847329900733, -7.9285288119479285], [32.68487460844292, 24.758812304284323, 16.43447421230581], [4.389241919345034, 12.863963465567807, 11.444828563446839], [-5.07410338168584, 0.9200832979698126, 13.472051315502362], [11.499375146043802, 7.115992368519494, 10.152350022129347], [-20.529574405383013, 11.777223691049382, -13.701480415289588], [37.41244906140069, -28.023693090397238, -28.36461071390457], [19.159832507564552, 18.43594093109961, 84.84917117050627], [-20.772754286095786, 50.094125743126014, -34.485195245374236], [-5.866083617168051, -19.2732800076635, -12.339819887944365], [-0.6368357097119027, -2.9197404538373974, 4.495544847602272], [-18.59865099518528, -37.867337132091144, -8.6457750472343]];5;mc_amon00371_002_005;[6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC=C(C)C;-123260.87599726568
13;-1132.1875464027646;['C', 'C', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.112379, 1.256767, 0.245801], [0.041758, -0.278851, 0.287957], [1.235308, -0.553366, -0.584799], [2.325795, -0.859019, -0.146519], [-1.14576, -0.863378, -0.267635], [-1.039994, 1.536081, 0.745918], [-0.195155, 1.57512, -0.801189], [0.747891, 1.701692, 0.800307], [0.278697, -0.661131, 1.315173], [1.056114, -0.45907, -1.705911], [-1.969614, -0.390353, 0.095332], [-1.211982, -1.878273, -0.098294]];[-2.9642, 0.5725, 0.7776];[[11.655001115161452, -9.201345254392834, 16.65515906765141], [1.1984702057332564, 5.632539718328426, 14.889498794265531], [19.866029262283124, -17.73438073669657, -12.234810690455477], [-11.545426506620185, 5.980323245730109, -7.39579870408286], [-11.217624063954231, -16.70098156476465, -10.799001958514388], [-2.271424810515608, 3.7066050572988396, 4.349167096873582], [6.163044040077829, 4.2138601714916435, 4.030234595680817], [-13.756717145739144, 1.09485790544429, -15.544079130208024], [0.4429764982174356, 12.18881269182646, -11.785388068996294], [0.13555120451876684, 0.7167422613390316, 18.472243656802846], [0.22421504461909225, -8.29238614371714, -0.4231958172395898], [-0.8940960296028388, 18.395352648112393, -0.21402884177755427]];5;mc_amon00373_001_014;[6, 6, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1];12;CC(C=O)N;-155875.50995512854
24;-833.8483974231997;['C', 'C', 'O', 'C', 'N', 'H', 'H', 'H'];[[-1.000514, 0.425924, 0.024664], [0.089519, -0.514435, -0.034796], [-0.404954, 0.01494, -1.236874], [1.464996, -0.088215, 0.222835], [2.611995, 0.145068, 0.390773], [-2.097854, 0.210331, 0.083325], [-0.755115, 1.497127, 0.380741], [-0.071782, -1.620523, -0.014663]];[-3.6858, -0.6954, 1.2538];[[-24.304840873267498, 58.035259832862714, -10.246174555450438], [15.266004093381405, -49.59356696041704, -14.358866403842448], [-15.378467362006722, 25.52422896236801, 10.025777854620605], [66.09290439847715, 3.738482298833907, 19.38128933241538], [-68.27324510812413, -10.26052773347069, -9.254145122579368], [27.859188879059033, -9.101296346366826, 7.395598300324976], [-6.516850352605494, -39.136181074009954, -17.326655140908752], [5.255306325086276, 20.79360220602094, 14.383175735420046]];5;mc_amon00376_002_025;[6, 6, 8, 6, 7, 1, 1, 1];8;C1C(O1)C#N;-154320.62667705343
7;-975.0103690079204;['C', 'N', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'];[[-1.457359, 0.934405, -0.859705], [-0.358925, 0.62815, -0.237621], [-0.050103, -0.690171, 0.003142], [1.255877, -0.859599, 0.407478], [2.09262, 0.229478, 0.523032], [-2.047489, 0.078092, -1.269054], [-1.724835, 2.009294, -0.993877], [-0.824418, -1.520722, -0.134731], [1.745576, -1.851837, 0.611014], [1.61059, 0.934211, 0.082949]];[-1.6647, -0.7065, -1.1772];[[28.912192044631965, -15.902468641103857, 11.9764214689225], [-44.00167244448636, 31.243341918281093, -20.57447433371735], [21.821111404784766, -33.39293665967717, 7.186538048757672], [-4.50654926697008, -0.5275860161390394, -4.512324215496075], [-4.619205824426964, -50.02911191809806, -0.1893839228420847], [-6.215567611959115, 23.128277525659342, 4.324366835380227], [2.6226910943486774, -24.226001560587683, -1.775272538837976], [30.24609724442084, 24.16353725082274, 4.009984329566155], [-13.329015208499804, 29.4463605534338, -1.139857442747047], [-10.930079060201823, 16.096586361587782, 0.6940017710139823]];5;mc_amon00377_002_008;[6, 7, 6, 6, 8, 1, 1, 1, 1, 1];10;C=NC=CO;-155090.06071318593
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4;-1435.3919400964612;['C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.921379, -0.670334, -0.583447], [1.541081, -0.199041, -0.738633], [0.423058, 0.124594, -0.561806], [-1.000937, 0.634108, -0.352574], [-2.06842, -0.37602, -0.254892], [-0.919403, 1.372062, 0.943423], [3.85073, 0.045499, -0.579817], [3.222684, -1.439621, -1.335098], [2.918015, -1.054706, 0.45722], [-1.237669, 1.393977, -1.175956], [-2.403142, -0.83334, -1.244436], [-1.902343, -1.121265, 0.562955], [-2.987482, 0.174556, -0.014301], [-1.881864, 1.84018, 1.101623], [-0.924958, 0.677041, 1.742731]];[-1.2758, -1.0671, 0.4206];[[41.69668889818315, 3.8702649640476205, 6.737047835498494], [90.32234958340146, -12.33302750495527, -7.498781333392914], [-115.4270421722981, 30.422942295453097, 0.8348156493640349], [56.21487510372199, 32.55500348676594, 3.1375793386568454], [-52.00259563169342, -34.80426648763015, -26.85600087008332], [-50.59547309683494, 13.07941410678739, 28.764736382566493], [-51.30599335511116, -10.468859890911718, -5.968983239004426], [-10.871427165120878, 4.277854190414396, 16.363522981267653], [9.01244633236125, -10.793216337598919, -13.752397199644646], [7.8708291311721945, -20.957268041874983, 25.283815602170876], [23.680610441344367, -1.7672279288173713, 25.715444978736308], [-0.28409189284733666, 7.000030927789111, -20.376709027675734], [-0.13831298175019202, 0.2651792328799688, 9.490060663524122], [43.73949333886938, -16.394475282381716, -11.60671685354309], [8.087644652423277, 16.047654641674715, -30.2674325367986]];6;mc_amon00403_001_005;[6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC#CC(C)N;-157198.7053397791
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30;-1405.970531895966;['C', 'C', 'C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.466443, 0.108597, -0.676916], [0.461212, -0.64483, 0.173746], [-0.571973, 0.254605, 0.872189], [-1.491272, -0.024541, -0.294211], [-0.707186, -1.249911, -0.513859], [-0.248445, 1.577209, 1.111265], [1.869221, -0.580679, -1.496365], [0.947819, 0.923285, -1.232961], [2.276318, 0.515365, -0.071081], [0.997798, -1.312691, 0.822619], [-0.963818, -0.234271, 1.783507], [-1.371652, 0.665069, -1.160643], [-2.571175, -0.154763, -0.020261], [-0.555475, -1.603787, -1.487932], [0.529447, 1.555816, 1.757506]];[1.4108, -0.1215, 0.0582];[[-12.304662665377903, -9.124062924755034, -44.966271464769484], [-8.946761332617537, -2.576939746498594, -6.460517923503368], [3.9464112771170634, -0.39965726934616386, 12.245235243328581], [-21.708695569001556, -3.373621762454226, -18.419167492311065], [12.803062067950147, -22.85178793158, -17.472973600584815], [40.47702807024055, 16.01275474227666, 32.69367932975822], [-3.5875059340633677, 16.888934201596285, 27.930603766128737], [11.47802443799236, -4.7605473931454085, 10.18554233921171], [3.4018407460421285, 1.41275755650027, -2.3731836724994153], [5.793568288161563, -17.26302161158598, 9.94948212809854], [1.8531110185494306, 0.6053545324083928, -5.143153741576732], [-6.933399642845453, 3.5555800738651455, 17.130132575330222], [16.97571614368619, -0.3381997216548496, -12.01345940367833], [-5.975304851035652, 16.740772976004536, 25.499492735211497], [-37.27242968315585, 5.471684278368963, -28.785442003965343]];6;mc_amon00534_008_031;[6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC1C(CN1)O;-180516.3948616783
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7;-924.6264375471441;['C', 'N', 'N', 'N', 'N', 'N', 'H', 'H', 'H', 'H', 'H'];[[-0.549951, -0.143467, 0.1237], [-1.194344, -0.604183, -0.872024], [-2.455712, -1.002686, -0.644986], [0.789296, 0.144171, -0.064728], [1.428976, 0.377027, 0.964048], [2.747327, 0.644723, 0.706841], [-0.844678, -0.071609, 1.18738], [-3.049415, -0.984708, -1.48839], [-2.958726, -0.658704, 0.145213], [2.900982, 0.903965, -0.294423], [3.095774, 1.400485, 1.293959]];[-1.6801, 2.2572, 0.6641];[[16.95068227544548, -9.58459076037149, 28.519442182916993], [-6.413491818021776, 9.482884074513997, 2.850476646157045], [-24.573224194631504, -17.067693167807384, -37.711081491994584], [11.035855483911721, 1.2005916395962961, -41.97982620508317], [7.61596416980744, 14.460877845710455, 22.802624976561688], [7.0418595795973085, 13.32511267141581, -25.43556630808874], [-15.722648365050713, -1.2753386838237124, -9.05435087671681], [18.15354594817849, -1.0122796989857308, 14.110186685087879], [-2.477326034798878, 10.627944900039703, 20.300874585543117], [-5.914133086218007, -11.179190417819528, 19.036669575581943], [-5.697083958219568, -8.978319588289464, 6.560549044213586]];6;mc_amon00540_001_008;[6, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1];11;C(=NN)N=NN;-197443.83558879374
25;-1560.9533997019014;['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.063653, 0.102749, -0.406162], [-0.584461, 0.539126, -0.740905], [0.356473, 0.122515, 0.457161], [0.525785, -1.35369, 0.564463], [1.666853, 0.73202, 0.214929], [2.72388, 1.299785, 0.278655], [-2.873015, 0.449397, -1.015609], [-2.246089, 0.50797, 0.58834], [-2.146163, -0.981213, -0.38224], [-0.106662, -0.016227, -1.646484], [-0.420691, 1.591634, -0.948373], [0.032424, 0.518868, 1.367001], [1.675426, -1.727378, 0.892003], [0.571645, -1.71347, -0.519537], [-0.213657, -1.946407, 1.109278], [3.785844, 1.489554, 0.122021]];[-0.6658, -0.5363, -0.0039];[[37.85843161598638, 9.248416421074424, 6.880370911195776], [7.641382244069184, -46.60205943065733, -12.248024294444216], [13.089549319323666, 16.93999684194081, -49.57733307020743], [84.65762431006432, -72.30108790274191, -35.83939458665672], [-13.692742099953232, 0.42508483017632676, 17.345290318749818], [44.13625720484728, -1.5122230405684147, -16.896411989153766], [-4.348200652715741, 12.463525925969057, -20.82023100357735], [-6.2264000872743, -3.8715729246686, 7.1817449600632015], [2.71527763049089, -5.543680217754427, 4.050041364721819], [-27.270435841386554, 19.514409603776386, 27.73703982407636], [-11.033334428353967, 8.437804565214304, 2.7170065575855302], [-22.273502136338525, 20.299519192080034, 38.48321938380421], [-74.0158527365517, 29.567923812816503, -4.944027112966769], [-10.080778606680699, -0.6586073842370059, 28.870563796581653], [-1.132795878379019, 7.499018497603427, 0.9604439033149333], [-20.024481042969033, 6.09353239579749, 6.0996998510918825]];6;mc_amon00541_001_026;[6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];16;CCC(C)C#C;-147135.29286149354
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22;-1742.3188028408395;['C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.75327, -0.208822, 0.240351], [1.256412, -0.591741, -0.248124], [0.256209, 0.455341, -0.128036], [-1.122737, -0.075615, -0.305356], [-2.234416, 0.968683, -0.133421], [-1.256581, -1.159808, 0.766461], [3.254188, 0.509845, -0.547273], [3.422474, -1.139369, 0.428959], [2.613235, 0.368436, 1.205467], [0.889344, -1.440254, 0.323887], [1.420503, -1.043481, -1.237234], [0.33143, 0.773596, 0.894351], [0.447503, 1.376855, -0.737968], [-1.209897, -0.645477, -1.274076], [-2.112632, 1.502367, 0.830153], [-2.282818, 1.745492, -1.017793], [-3.283643, 0.544273, -0.15376], [-1.321219, -0.616981, 1.612019], [-2.235638, -1.541542, 0.733504]];[-1.5676, 0.912, 0.1762];[[-13.088769049071079, 12.57878891809948, -9.875664767576332], [93.55683777593713, -48.997347993397625, -8.14546410112532], [-1.7511920707235276, 51.50753431538414, -15.796795383825527], [-39.13513399402054, -47.52536223278486, 3.2287760925254507], [-25.150433264357254, 27.609819012451865, -40.996010954643225], [-41.14259859569822, 6.935581553582174, -21.456938644615576], [-18.65742977311885, -32.85302877698092, 35.80911227443735], [-27.309926054079092, 36.775005025488824, -9.743074558225823], [13.842518413818574, -13.66719002791255, -19.565181717963036], [4.846486216466938, -2.0344159425603863, 9.505594919312733], [-11.373285607703457, 10.775072089673612, -7.897864665349636], [-2.0326146803815393, 15.725828737113693, 21.6841976918766], [-2.9707129717819276, -16.50120036293367, 3.974648048020755], [-0.6468191371534519, 17.766676573063194, 14.553230775105312], [-0.12685913620346145, -0.8953743446975044, -10.13121039022526], [11.242153958247602, -27.80113938107279, 39.564158121733485], [26.336400172912256, -0.021077969209352468, 4.128669601254282], [7.6964328006134854, 4.789055717070137, 20.304777122627105], [25.864943810475356, 5.83277627544359, -9.144961834985448]];6;mc_amon00544_005_023;[6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];19;CCCC(C)N;-158762.176331619
6;-1180.79083381518;['C', 'C', 'O', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[0.783799, -0.66183, -0.020537], [1.288237, 0.695944, 0.597849], [0.006867, 1.391857, 0.257707], [-0.402346, 0.232843, -0.458239], [-1.819068, -0.395028, -0.150051], [-2.437428, -1.098853, -1.008792], [1.347874, -1.02825, -0.810783], [0.389045, -1.438661, 0.653033], [1.689164, 0.763417, 1.782159], [2.245439, 0.948833, -0.011166], [-0.541276, 0.446778, -1.536755], [-2.211938, -0.257106, 1.002045]];[2.8639, -0.3891, 1.1576];[[-53.009537950121555, 44.683173289964195, 47.02580784050742], [43.54973351075364, -10.136579787951275, 33.71722077128016], [45.77027711154576, -30.708721611658238, 18.36488653362988], [-47.619116802663854, -12.250017659633578, -31.62623879287029], [-40.38307783988788, -43.260316095559226, -9.222439825096924], [58.74074509494974, 68.8047656785156, 81.36287862074253], [27.815828146450915, -21.775014983008386, -31.277731914626543], [16.110666800765948, 2.5894276280031616, 0.13476026187670562], [-39.5827423092693, -3.9193982735396204, -70.97278214996327], [-42.732171557704426, 14.207517691261407, 16.934091453099036], [16.496891089228647, -1.4684472705919056, 4.098847387603311], [14.84250470595236, -6.766388605802123, -58.53930018618202]];6;mc_amon00550_003_007;[6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1];12;C1COC1C=O;-192192.8080267107
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5;-1455.257234050223;['C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.34393, 0.080441, 0.431215], [-1.010619, 0.534946, -0.162473], [0.181963, -0.127282, -0.177765], [1.374548, 0.711943, -0.521173], [2.647434, 0.515731, -0.108679], [0.295618, -1.329978, 0.434057], [-2.315181, 0.401672, 1.533873], [-2.505009, -0.963905, 0.305203], [-3.153912, 0.497416, -0.093927], [-0.842226, 1.56953, -0.565363], [1.09441, 1.597644, -1.118717], [3.440289, 1.298015, -0.358276], [2.974507, -0.387793, 0.413552], [-0.686052, -1.74485, 0.354372], [0.825919, -1.8889, -0.155829]];[-0.7584, -0.9247, -1.0554];[[56.36132044625067, 28.552141198441493, 28.91062676084258], [23.138808802427175, 23.02003340833905, -24.303628964151777], [-25.835463113287524, 83.95185089346151, 4.4415722023947515], [6.145835404962998, -13.028842396358625, 3.313642933615461], [3.6374195138079566, 23.48673818581833, -22.238175341361544], [-61.58334788931776, -42.74531638407212, 19.512792143860686], [-12.927281566490597, -16.56997324069826, -32.545585695966466], [1.519281047473285, -29.960032145342034, 9.044698293348928], [-27.86318391018512, 26.417216249286703, -11.035066912911766], [-27.059428471650936, -19.227075676171335, 11.913493503126004], [9.385382310108902, -7.877239679782364, 9.547717654741966], [-25.37826980647088, -29.267609887970067, 8.301554912095575], [-3.8695333124581874, 7.594154549008656, 1.5343469039461302], [43.229501349687254, 7.786659552861092, 16.969370815233912], [41.0989580093217, -42.13270462682202, -23.367358022993393]];6;mc_amon00554_001_006;[6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC=C(C=C)N;-157218.57063373283
3;-1491.7520472126648;['C', 'C', 'C', 'O', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.091537, -0.331077, 0.487136], [-0.669933, 0.272003, 0.662717], [0.097285, 0.086217, -0.634178], [-0.486157, 0.728464, -1.732287], [1.413029, 0.63367, -0.562699], [2.352014, -0.275874, -0.009144], [-2.028729, -1.3698, 0.168427], [-2.698736, -0.276753, 1.406637], [-2.616871, 0.234627, -0.270968], [-0.702532, 1.311891, 0.92904], [-0.12176, -0.192312, 1.504228], [0.12725, -0.95111, -0.953157], [-0.404487, 1.674714, -1.591991], [2.405267, -1.177762, -0.639136], [3.309287, 0.25541, -0.078258], [2.159116, -0.546959, 1.023546]];[0.3317, -0.2922, 1.7277];[[9.730127763973911, 12.4245811909607, 18.859182995360246], [-11.194176824281852, -27.831912623207916, 3.5733768762220492], [17.25644504802845, 29.850306937527094, -19.23617092364451], [-12.202843326520416, -7.564239841315584, 1.4517271937507314], [-5.940012444869197, -20.116109435700775, 17.53978750197057], [7.40872652519793, 16.91092406719506, -25.075522576824582], [-0.7533106109580476, -4.911329283263327, -0.800179002239648], [7.282289541289181, -1.713995235946652, -3.2946377796059934], [-4.159138087378901, 1.9037574357045046, -8.715251116883064], [-3.643315416081312, 19.925287111921925, -1.9585032362382981], [-4.611384148764242, -4.187921521787824, -8.096059238612282], [3.15390690872962, -12.694308047577255, 4.847056596393222], [1.17754757908179, 7.282451998773383, 2.726620008858679], [1.0540324582465634, -1.62635001613048, 4.718978436147723], [-0.2587580118803265, -5.9937455542241, 4.138839202601084], [-4.300135767992102, -1.657397182928751, 9.320755062744079]];6;mc_amon00555_001_004;[6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];16;CCC(O)OC;-193760.31336920374
21;-1469.416086740631;['C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.511167, -0.10188, 0.687998], [1.190377, 0.178548, 0.045922], [0.022681, -0.239156, 0.477544], [-1.303067, 0.009765, -0.110088], [-1.54173, 0.019192, -1.420198], [-2.218409, 0.428642, 0.893257], [3.111308, 0.823971, 0.91158], [3.155374, -0.738987, 0.060647], [2.366607, -0.663534, 1.603069], [1.164029, 0.832868, -0.809536], [-0.009009, -0.806916, 1.419449], [-0.776273, -0.434191, -2.089416], [-2.518478, 0.370238, -1.81741], [-3.19325, 0.297099, 0.727236], [-2.009016, 0.184853, 1.861236]];[-0.0483, -0.798, 1.3187];[[15.74613710845993, 8.449897568308367, -1.554056435660822], [18.883540945600995, 16.26046327358918, -11.236692066479485], [-19.722608949259527, -29.466604890443197, 27.186147680970194], [-4.7469661846303755, 21.32377805533878, 34.96612868966324], [-6.34426832825721, -10.008300038126842, -24.59415512203034], [13.317334871132033, -2.057474232927523, 0.20075594673618818], [-15.106449499116607, -15.69459065312596, -4.132350389801446], [-3.53435743448738, 4.540015508715585, -3.145632249424818], [-0.32036260138215883, -1.1675653374612933, 11.24027206023718], [6.122294485427466, 3.696320431309939, -11.866855161128601], [1.9016360018414649, -0.30100881598323664, -4.199218838955616], [-17.654170614879988, 15.978470284004885, 8.495039404137433], [18.161678308956986, -10.191091981737715, 2.631434152969243], [-12.701171579829506, -2.4049387744660673, -10.742129980833342], [5.997734656244929, 1.0426307888261457, -13.248687690399015]];6;mc_amon00556_002_022;[6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC=CC(=C)N;-157232.72948642325
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19;-1234.7606799097307;['C', 'C', 'O', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.099578, -0.040434, -0.297877], [-0.735638, 0.574261, -0.093034], [0.12616, -0.580469, -0.260049], [1.400226, -0.356986, -0.127096], [1.907516, 0.693172, 0.410213], [2.081869, -1.439637, -0.577159], [-3.016469, 0.619862, -0.051111], [-2.245122, -0.500346, -1.287897], [-2.179404, -0.923001, 0.433076], [-0.528854, 1.362365, -0.829867], [-0.569773, 1.06838, 0.882294], [2.942782, 0.540721, 0.569565], [3.043187, -1.292782, -0.453569]];[0.8491, -0.073, -0.1823];[[-49.744198251261295, -20.62530692477768, 41.14900914430839], [-7.447134083269474, 1.2141313443744894, -1.8656522620013636], [-21.50130258183416, 20.489979840437847, -12.687388781735537], [50.340451607091246, 6.764408284644339, 19.380695236068043], [23.446596957367927, -14.449007776974272, 2.8094780690856433], [9.617294519180197, -2.472752322999133, 1.0582326364147505], [38.446527708795735, -15.179990563333567, -11.57136752796611], [5.521312075239884, 10.443010177786844, 1.9966012950151235], [0.9109429892966374, 26.749138234289273, -20.114755228058744], [7.277554557826287, -8.842243065044412, -4.389286980545031], [-3.394157811442556, -14.310405454887254, -3.5501501992654476], [-33.83396959718945, 11.259640075488733, -10.300067750647434], [-19.639916903979927, -1.0406030348262587, -1.9153452790301753]];6;mc_amon00560_001_020;[6, 6, 8, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1];13;CCOC(=N)O;-203064.02387524402
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25;-1200.2113670004692;['C', 'C', 'N', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.266321, 0.944253, 0.401749], [-1.224585, -0.242295, 0.612808], [-0.14231, -1.22317, 0.135336], [0.510523, -0.07564, -0.505612], [2.033594, -0.004352, -0.63236], [3.181715, 0.150034, -0.81217], [-0.547648, 1.849709, -0.176433], [0.340008, 1.149771, 1.250531], [-2.153406, -0.276207, 0.001743], [-1.603039, -0.338921, 1.680368], [-0.532194, -1.915513, -0.55828], [0.03687, 0.019955, -1.492762]];[-4.9235, 0.4768, -0.3939];[[12.552024936943075, -18.596262751585414, -48.68518534459395], [-13.966675063843239, -14.69206551811863, 25.537179314083083], [-32.99661629077293, 0.1639563620119218, 10.939443489053934], [7.2141913957035, 8.011516126669623, -18.41222213840619], [-3.1334135492991826, 2.9805588439813793, -4.972868652607268], [-39.749308663417914, -7.131832566139666, 8.826937672718948], [-3.5169815986041373, -10.512281100393512, 17.264603496870105], [4.393799029650044, 10.829228537144282, 23.431786052421387], [14.97516013546076, 7.2417427620388075, -2.567325109404392], [17.623067714492244, -7.922623423106152, -24.444025433491326], [16.933385889572758, 22.02101948946837, 22.38441435102708], [19.671366064115016, 7.60704323802899, -9.302736511850346]];6;mc_amon00572_003_026;[6, 6, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1];12;C1CNC1C#N;-166524.2266400263
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2;-1191.459357020262;['C', 'N', 'C', 'C', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[0.171876, 1.154624, 0.512926], [0.352281, -0.176997, -0.050258], [-0.755313, -0.894123, -0.446666], [-2.02253, -0.447032, -0.337169], [1.508615, -0.757831, -0.270814], [2.542609, -0.111692, 0.055846], [-0.596933, 1.127147, 1.327119], [1.14547, 1.492065, 0.918187], [-0.248759, 1.768422, -0.339286], [-0.439043, -1.870595, -0.88014], [-2.810612, -1.04795, -0.798325], [-2.280262, 0.526194, 0.041389], [3.300762, -0.744707, -0.13418]];[-0.7272, 0.1964, 0.016];[[-8.368396087365538, 6.043870210116045, -7.447098508637898], [-15.286419188622373, 18.832419014203843, 17.391258671852523], [-13.49235020028018, -13.734255323361447, -9.323027095880796], [11.237902789774155, -22.944702940153775, -20.53420385077223], [35.112512369497196, -10.192307448316596, 1.5612602985551578], [-26.525057187449118, 7.4267581201232415, 4.802224259858877], [15.163906086576565, -2.208101966308608, -12.56956323031052], [-13.79459819926335, 1.5761115214174888, -10.969528954978573], [15.772092359658483, -1.1489100006623323, 24.586538593409706], [-14.303341518877122, 18.038044606016502, 7.085483564479088], [2.9220089295109557, 3.571581543148465, 9.151508753016662], [-2.389889519487958, 4.119479488096899, 3.1115481949109265], [13.951626994686183, -9.379988010140782, -6.84640069550293]];6;mc_amon00595_004_003;[6, 7, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1];13;CN(C=C)N=N;-177332.72063248485
17;-1415.5142946227265;['C', 'C', 'C', 'O', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.505946, 1.411597, -0.581184], [-0.740332, -0.085552, -0.400942], [-1.202661, -0.606226, 0.960062], [0.37758, -0.837238, -0.964071], [1.631255, -0.735593, -0.491845], [1.915485, -0.253288, 0.627701], [0.47342, 1.802076, -0.076753], [-1.316192, 1.994648, -0.122373], [-0.55239, 1.611336, -1.771418], [-1.589228, -0.266566, -1.104323], [-0.92865, -1.720228, 0.937281], [-0.505283, -0.100717, 1.671921], [-2.216217, -0.325135, 1.215522], [2.280178, -1.31142, -1.176154], [2.868781, -0.263795, 0.904392]];[0.4274, 0.0883, -0.3744];[[29.835811460980526, 27.20608370450593, -28.51667447658031], [-22.847524904896026, 4.314203163138687, -24.808143645892102], [70.49578563156878, -7.589986388008888, 4.684673818918055], [-12.357711555985475, 7.349567098706488, -5.489185811283778], [-11.099138010202934, -29.47000701104301, -5.038944973298325], [-24.28888327936313, 21.948772156019764, 14.519876000538748], [-37.26570252032465, -19.191893551362767, -27.565636505854325], [-1.9547180954385088, -4.408401230091335, -3.120938711826193], [11.87209174689673, -2.6408697310845075, 65.29181942895333], [18.321040800211268, -11.257197284120448, 3.3100119495525053], [-23.87130943973375, 32.832204573476815, 10.54360456349703], [-13.33118644684705, -15.835242073991811, 1.117585351737761], [-9.191517169509172, -7.925980482505966, -4.3277843716537205], [0.4245618830921453, 10.425692447135175, 2.6789547458297545], [25.25839752790913, -5.756943019132024, -3.2792185484594834]];6;mc_amon00599_003_018;[6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC(C)OC=N;-180525.93862440507
11;-1363.7665158009136;['C', 'C', 'C', 'O', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.438585, 1.454304, -0.005734], [-0.124315, 0.097031, -0.688826], [-0.839044, -1.213721, -0.252508], [1.292309, -0.106845, -0.59272], [1.791523, -0.308631, 0.615666], [1.078227, -0.469687, 1.577049], [-0.291373, 1.51849, 1.062497], [0.221952, 2.175599, -0.66929], [-1.578197, 1.571789, -0.205074], [-0.190314, 0.241256, -1.73891], [-0.94578, -1.410012, 0.816107], [-0.557772, -2.088165, -0.81253], [-1.944542, -1.056784, -0.490191], [2.854174, -0.369202, 0.57377]];[-0.1837, 0.4197, -1.5668];[[-33.57045407124623, 1.1791081195869662, -68.6239066232204], [16.00742091918222, -21.973437233913128, 47.96279620340261], [-74.64181446721157, 39.85242410468586, -4.58457510640784], [32.161357144335234, 4.708781560916711, -12.22333075684559], [-50.34671629971195, -10.938354905327678, 1.185840025702381], [24.152906365086487, 4.152306572295071, 18.381869862744725], [9.836616866136403, -1.644048395340021, 3.649780512459899], [-37.27066636725068, -18.35681109226191, 42.052664077415955], [42.43564870276305, 11.925140637504303, 5.395509505594258], [-17.084212840890675, 0.22978010281878233, -24.711168386034345], [22.022188709026203, 2.0263061123818904, -0.788570999956084], [13.667940652638825, -7.611612206544525, -4.900730414695496], [24.360542445569664, -3.0519215549247733, -6.067521411009465], [28.269242241573036, -0.497661821877548, 3.2713435108493956]];6;mc_amon00600_006_012;[6, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1];14;CC(C)OC=O;-193004.0557732442
1;-1214.5963483774412;['C', 'N', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.877619, -0.289325, -0.114549], [-0.401036, -0.085115, 0.144454], [0.345381, 0.983796, 0.064935], [1.661833, 0.639034, -0.140003], [1.616496, -0.800421, -0.04496], [0.401542, -1.263151, 0.062469], [-2.065301, -0.398685, -1.181883], [-2.419926, 0.571709, 0.362471], [-2.212951, -1.246923, 0.471668], [-0.063374, 1.993998, 0.335288], [2.615782, 1.228436, -0.163431], [2.507956, -1.512646, -0.281247]];[-1.3625, 1.8496, -0.1726];[[16.4322519836533, -11.725954717841711, 61.16805438357245], [-33.9722861364028, -104.19947025553391, -3.999805241650932], [17.8608082340369, 87.05479239917291, 6.239121575526224], [30.75520223945564, -21.815789439900854, 19.168863720700895], [52.72496224228476, 0.4389162469334512, -38.41411921942912], [-40.99034510165406, 27.119216383300238, 0.36311500779030426], [-1.316755855726669, 2.3862490488565817, 0.20641349897797837], [9.13985094624889, -14.62450810693292, -17.51897397085594], [18.88319705749575, 39.65993095904394, -29.25187522842358], [6.417745358137329, -24.89155904201377, -18.58977986789104], [-33.105816179861584, -8.678210810485126, 0.9147779345806344], [-42.828815973488524, 29.276386149580105, 19.7142074071021]];6;mc_amon00601_001_002;[6, 7, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1];12;Cn1cccn1;-166538.61162140328
6;-1258.8031603566756;['C', 'C', 'N', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.501052, -0.030556, 0.718093], [-0.567815, -0.089663, -0.500128], [-1.324348, -1.300925, 0.093233], [0.936558, -0.297623, -0.43191], [1.779727, 0.936976, -0.668193], [1.405172, 2.058923, -1.045382], [-2.404491, 0.580134, 0.618791], [-1.247226, -0.062239, 1.746301], [-0.900447, 0.446455, -1.418329], [-2.001742, -1.482599, -0.611168], [1.270008, -0.782152, -1.336496], [1.226454, -0.899102, 0.452986], [2.919409, 0.60247, -0.629441]];[-0.7165, -1.5156, -0.1159];[[-2.081848784663008, 21.749996530441358, -24.178692043874527], [-2.4161696856549155, -20.434555750261985, 46.06175785537164], [24.240333393828987, 18.547111654777623, -43.45684103277986], [-17.440311345512946, 33.66402009557786, 10.022365061631323], [20.635899864240248, 36.141033073618864, -11.185954341103363], [21.29684331595081, -66.62735513268947, 25.61362682569988], [-1.7992083367840115, -6.821177095893809, -11.007932955586961], [25.12772004791641, 6.752550074118683, 21.549024764273604], [-4.137078258338025, -16.727309163773707, 17.286540000521512], [-29.73816146894386, -12.298603119799294, -7.943044447452383], [-0.5820638211149529, -28.4395498611425, -11.038349265585268], [1.953443337807001, 8.570520471596387, -11.339141076315883], [-35.05939944455278, 25.923318223429998, -0.38335697315759804]];6;mc_amon00604_009_007;[6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1];13;C1C(N1)CC=O;-179740.95542559124
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22;-1509.7620483589128;['C', 'C', 'C', 'O', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.778096, -1.675718, 0.423721], [-0.222989, -0.219085, 0.27515], [-1.034657, 0.327205, -0.951227], [-1.167014, 1.816656, -0.870517], [1.248464, -0.386884, 0.053325], [1.80991, 0.97449, 0.382557], [-0.711569, -2.092647, -0.697913], [-1.794682, -1.714615, 1.026622], [-0.147064, -2.270282, 1.134012], [-0.564245, 0.310801, 1.196946], [-0.647342, 0.003762, -1.987921], [-2.062197, -0.151103, -0.810661], [-0.919265, 2.142447, -1.945647], [1.613406, -1.001289, 0.848758], [1.56478, 1.752591, -0.282075], [2.856452, 0.84547, 0.295145], [1.689867, 1.270509, 1.445681]];[0.4393, -0.4589, -0.1593];[[-10.666763938016487, -12.001035556510601, -0.5295651514757713], [-20.89518200902581, -57.537264795269394, -14.350104372085042], [-10.337613216813764, 22.6466124297809, 5.916331598449463], [33.82921326894761, -12.834719932590488, -123.55132750942461], [-20.490634413658864, 46.44155380790838, 47.016193203413216], [23.89757300440597, -48.71082160992937, 28.124538870170568], [-16.18712261313011, 2.799353528938839, 64.97410713762365], [33.36827988253117, 3.377782808527679, -48.352102440780925], [0.05649370076527488, 5.536501257102196, -21.476947003235516], [16.080794782630765, 7.2134597441140675, -12.837574203864015], [-4.484125390866065, 6.807613674694564, 40.625383770484916], [22.537577369818553, 21.429103867048706, -10.083585445112123], [-27.7341914819081, -28.6419303827207, 115.12697608405166], [-17.50555877728826, 21.770413997324432, -33.602020627665524], [-24.12593130778273, 19.027682237824546, -21.2292408435651], [36.84425341749549, 0.7762491333988755, -5.920676446786063], [-14.18706227810465, 1.899444604536324, -9.850386620198792]];6;mc_amon00613_001_023;[6, 6, 6, 8, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];17;CC(CO)NC;-181248.458442689
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24;-1230.6658371456238;['C', 'C', 'C', 'O', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.028083, -0.879038, 0.229154], [0.109099, 0.111683, 0.347769], [-0.18129, 1.444381, -0.35007], [-1.239953, 1.704917, -0.869104], [1.45039, -0.402745, -0.17275], [2.457898, 0.25757, -0.140416], [-1.94624, -0.445183, 0.653869], [-0.801422, -1.794243, 0.783975], [-1.224285, -1.12271, -0.822185], [0.301884, 0.356341, 1.398563], [0.668144, 2.149353, -0.341106], [1.431774, -1.438288, -0.598912]];[-0.3342, -1.867, 1.3342];[[-8.277347561128503, 1.240162488120408, 1.7053731310734477], [5.052528553455463, 3.818114925797893, -4.478241346803236], [-5.982683029624715, -4.162344547505039, 0.9655536062304383], [6.6693350817548955, -0.7206281969282888, 2.9923565776333536], [-5.394181386015384, -4.737771328188782, -0.7807991287775695], [1.9956135060783367, -1.2305241346051556, -0.8730311044250645], [4.370470372082922, -3.140124110635651, -4.158051875294752], [0.02378757031446473, -1.5503471874083972, -1.9173339009353276], [-0.5571283760216047, -0.924858599348494, 2.8814099741342694], [0.09232684133170035, 3.0101391501376265, 3.3982453366107497], [0.3698706303267701, 2.7246349444166844, -1.3948492869644251], [1.637407797445654, 5.673547781968247, 1.659368017518115]];6;mc_amon00673_004_025;[6, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1];12;CC(C=O)C=O;-192242.68303004114
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20;-1443.3148833044072;['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.694544, -1.076075, 0.602825], [-0.909167, 0.183823, 0.674334], [0.306496, 0.398166, 0.14899], [1.018145, 1.7308, 0.276392], [0.991722, -0.620769, -0.593572], [1.600775, -1.427018, -1.247807], [-2.708071, -0.86442, 0.231131], [-1.214006, -1.829295, -0.036509], [-1.797895, -1.477547, 1.61029], [-1.372575, 1.007638, 1.231958], [1.244662, 2.134213, -0.715937], [0.364594, 2.454438, 0.790684], [1.964843, 1.630161, 0.794919], [2.158601, -2.104508, -1.86287]];[-0.3485, 0.2659, 0.2323];[[-2.4051794961397386, -0.8301636733748202, -4.844121689288123], [2.7978510936652388, 9.202980501624323, 2.064991152579736], [-0.004523907315537534, 3.4247804543040083, 1.1849637039445349], [-14.253510946606212, 1.1116325300538819, -6.174240562456153], [-4.3804822592297326, 7.868241669635497, 3.971178335620947], [8.503508538094856, -8.077965980992238, -8.889886983294392], [2.5178846722597776, -3.328294938540961, -0.015414487862299452], [-2.9617185190982176, 3.112564443552975, 2.6828276373874336], [-2.7451413478787003, -5.958558686131322, 4.387126414587256], [2.8690987799665333, -4.025966825712634, -3.7203214494138654], [-0.09738436812089239, 0.25393646348059495, -1.1370411177472037], [7.274687242521184, -3.9349194852966507, -0.2756002282899148], [5.929606865132935, -0.23858126667092378, 6.890840525268875], [-3.044696347251491, 1.42031479406827, 3.8746987489631626]];6;mc_amon00680_002_021;[6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1];14;CC=C(C)C#C;-146389.38228054828
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14;-1589.503923845488;['C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.805003, 0.700096, 0.334462], [-1.323993, -0.77061, 0.4124], [0.045555, -0.974053, -0.395869], [1.16813, -0.223462, 0.219519], [2.318521, 0.482215, -0.448048], [1.143454, 1.215869, 0.189798], [-2.822036, 0.631809, 0.679882], [-1.265551, 1.288252, 0.986302], [-1.709921, 1.132009, -0.690221], [-1.920723, -1.418973, -0.251408], [-1.288625, -1.072066, 1.506662], [0.261334, -2.051084, -0.499648], [-0.203151, -0.696036, -1.403183], [1.501692, -0.700548, 1.150769], [3.331343, 0.648848, -0.00706], [2.33907, 0.556558, -1.593491], [0.445786, 1.564257, -0.480996]];[-0.5194, -1.1193, -1.1942];[[-17.257767238502062, -52.13122519872835, -37.37222363965555], [39.117585028263626, 0.9893945384922684, -26.76288545775166], [-21.817894272269157, -19.725256887669907, 24.36453747669576], [31.159031227264734, -8.65863409072832, 3.4349619138613363], [-26.84492767309446, 25.861731421243952, -49.46588486440311], [28.209510063513203, 5.239787484971351, 10.849817948079977], [-18.5475622667776, 15.655319817328147, -3.0537702499457233], [30.164038427583304, 34.43642835458748, 37.03925813212673], [-9.895766806059425, -8.556487465260325, 13.02484143612727], [-18.788745224837854, 1.8156841344883572, 24.612321900555642], [-0.04125827188191282, -2.6816904349980235, -32.85330981657038], [2.352449591395306, 3.4099920799574637, 9.885097974049492], [3.2762575532912273, 16.436346623747806, -18.70487565925305], [-10.49179485588939, 11.370238047598361, 5.795764428750914], [-26.14206544717571, -6.385448335949654, 0.6680714220575314], [-1.087777367939421, -8.36176853350275, 38.861703818256814], [16.636686347294546, -8.714409183935741, -0.3234267629819882]];6;mc_amon00810_003_015;[6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];17;CCCC1CN1;-157981.08938807587
28;-1561.250738540163;['C', 'C', 'C', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.434079, 0.051957, 0.456313], [-1.093876, 0.477331, -0.181545], [-0.068546, -0.637986, -0.334893], [-0.239237, -1.734724, 0.141012], [1.312177, -0.255242, -0.801572], [2.19387, 0.045158, 0.361425], [-2.925872, -0.759019, -0.145826], [-3.120149, 0.912301, 0.575818], [-2.267631, -0.400351, 1.483607], [-1.232003, 1.016731, -1.176994], [-0.591852, 1.285853, 0.443867], [1.711955, -1.216813, -1.203923], [1.220645, 0.466735, -1.627252], [2.005638, 1.07744, 0.797542], [3.326482, 0.063006, 0.120321], [2.023345, -0.750722, 1.116015]];[0.4973, 2.3723, -0.7369];[[2.9164747026586326, -19.921667986069497, 11.361068093398874], [-3.71732843707719, 30.981012213390436, -10.603969969998932], [-0.8421475809320477, 18.264812723361764, 29.328168583303533], [-12.65921841681079, -15.261322471865878, -2.373238220267833], [-4.627360715805458, -37.126276052606094, -44.342622085162105], [46.601511581331046, 38.71389122405453, 29.091635229590395], [7.772650262946084, 18.523028815021075, 9.172536917741807], [6.29221908479695, -8.654061564749629, -4.444530825920902], [-1.2143364914165833, 12.562149477089879, -25.627410809614897], [-0.3810054900103605, -17.808059356155624, 21.964755837987294], [-9.949380147488016, -20.624848012030338, -10.781715059210086], [-5.670378082294739, 15.050732511140763, -5.82065718428637], [12.403912330014482, 4.557116234114632, 8.500126576452939], [-0.4566217410693073, -27.76207724978023, -4.022856417091754], [-41.34421782016067, -5.120287554220111, 1.8303242812033313], [4.875226961317969, 13.625858235125378, -3.2316137623042396]];6;mc_amon00811_002_029;[6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];16;CCC(=O)CC;-170482.70113043152
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30;-1147.9923601367345;['C', 'N', 'C', 'N', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.945977, -0.686111, 0.222825], [-0.706081, -0.703289, 0.539597], [0.02602, 0.484024, 0.220924], [-0.443838, 1.631294, 0.451429], [1.421239, 0.144094, -0.311062], [1.515318, -1.124505, -0.906113], [-2.62184, -1.532454, 0.426656], [-2.380775, 0.145503, -0.306177], [0.198223, 2.358268, 0.144467], [1.664781, 0.910237, -1.053557], [2.156606, 0.257254, 0.545155], [0.963698, -1.738531, -0.388761]];[-0.8718, 0.2247, -0.2921];[[12.664730113063113, -12.850086987610688, 2.90734980965914], [-16.89717802955372, 7.190393152999563, -1.3940215838697345], [8.779405221647911, -26.477433428157035, -2.8141774779169606], [-11.86024065129739, 6.831947908514261, 0.6441261375430756], [5.357002338554297, 2.346898763048247, 18.158599917504525], [-3.752906626117314, 2.0667022923585883, -0.09163313601594952], [12.369070535848001, 3.6447467020917586, 3.1609376417502815], [-6.295027109049426, 13.041280473378986, -4.2355263079430685], [5.008161058773723, 2.56035841072057, 1.6653884310019902], [4.916922801168279, -3.7713520725899707, -2.703144309481039], [-14.1998881186092, -2.0628969926009053, -15.247138866256138], [3.9099484655717256, 7.479441777846624, -0.050759070155067934]];6;mc_amon00816_006_031;[6, 7, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1];12;C=NC(=N)CO;-189819.11856326228
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29;-1585.4086790454633;['C', 'C', 'C', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.95318, 0.739178, 0.090418], [-1.130795, -0.46442, 0.01585], [0.168069, -0.78797, 0.930058], [0.936006, -0.712985, -0.389665], [-0.204909, -0.454627, -1.265452], [1.953535, 0.36071, -0.458246], [-1.195943, 1.550146, 0.24344], [-2.376854, 1.023738, -1.012554], [-2.777779, 0.588726, 0.824306], [-1.719582, -1.432352, -0.163233], [0.002083, -1.77595, 1.334401], [0.50984, -0.075117, 1.767598], [1.423573, -1.740993, -0.676123], [-0.232672, 0.565078, -1.674243], [1.411168, 1.279894, -0.078795], [2.198686, 0.522921, -1.473806], [2.83121, 0.096226, 0.110229]];[0.1007, 0.9551, 1.1948];[[-15.842785081707179, 40.98774459608579, -45.59884533361847], [36.23785654838189, -72.2628119708072, -57.37181192708914], [-34.60678222117799, 26.618038602001835, -1.248936378088341], [33.9236627299634, -56.588300825564346, -15.265034091760405], [-41.717985058466176, 48.42975474658712, 18.369368937208577], [-23.62271747173707, 24.7771047798412, 25.970587422227368], [-26.858379627114765, 0.5492628249799375, 16.443487638126356], [11.939479585671926, -23.280874907808737, 60.20010067553164], [12.754902317542303, 20.91236218443538, -7.846251804036722], [9.115910405018646, 31.046592860881518, 19.085843202989725], [9.7828612261815, -8.193883546343677, 7.711287580938975], [-16.8283209584944, -18.527033332715586, -30.82679618550429], [-16.628881273126556, 37.82020430271482, 10.68411131419447], [11.910716310220895, -54.384090723950266, 24.572836431147312], [25.58535922344882, -12.209542029646359, -3.9615625127056937], [13.948448994265307, 7.26858856484784, -30.127408415269556], [10.90665316530839, 7.036886246102848, 9.209023445708196]];6;mc_amon00820_007_030;[6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];17;CC1CC(N1)C;-157976.99414327584
17;-1373.8024903075868;['C', 'C', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.840076, -0.139414, 0.639003], [0.398091, -0.527423, 0.381735], [-0.228999, 0.18578, -0.755236], [-0.619199, 0.634498, 0.605876], [-1.992454, 0.282147, 0.409176], [-1.729955, -0.197448, -0.915492], [2.513926, -0.748174, -0.048845], [2.2711, -0.321648, 1.653206], [2.058555, 0.914029, 0.450576], [0.065904, -1.461488, 0.705519], [0.234111, 0.614241, -1.602681], [-0.37239, 1.638798, 1.003091], [-2.122872, 0.511273, -1.680758], [-2.007087, -1.196726, -1.037926]];[1.6618, -0.0647, -1.1948];[[38.09691445950993, -27.490036856290114, -4.361111872336074], [2.2384661001806014, 66.2355930599113, 21.414604833038986], [-35.78563776088075, -40.78964251686524, -22.025310975857607], [9.38019552882498, 19.390628859025387, -18.7656798195444], [-0.01313652562032105, -3.246387906798154, 24.913706621812537], [40.8066554915064, 69.79745679953399, 1.8641272961277646], [-16.253428983105362, 17.583247843547092, 13.42328086725245], [-19.720872907238572, -2.742842040857776, -8.731812293703193], [-6.175172617803469, 3.015337789632074, -6.899983205584157], [-9.2462795715377, -40.486198024440036, 6.210779266548855], [24.94864802494744, 15.263941950570995, -10.878823131025731], [-5.987425128013924, -19.498794712156204, 5.962678228467935], [-9.524565684511677, -16.393512395687036, 8.890708757283818], [-12.764361612078616, -40.63879066330522, -11.017165758302236]];6;mc_amon00824_003_018;[6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1];14;CC1C2C1OC2;-169666.98081765117
18;-1693.1555918433448;['C', 'C', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.281398, -1.489147, 0.038419], [-0.32647, 0.039244, 0.116965], [-1.516199, 0.470881, 0.978271], [-0.421792, 0.671196, -1.278293], [0.809066, 0.531504, 0.825615], [2.070899, 0.343014, 0.247795], [-1.214197, -1.882577, -0.390353], [0.534572, -1.848446, -0.600984], [-0.160297, -1.929247, 1.036968], [-2.453736, 0.128028, 0.535487], [-1.55635, 1.554802, 1.065738], [-1.41708, 0.041571, 1.974497], [-0.326538, 1.752734, -1.196517], [0.371485, 0.314888, -1.946471], [-1.385573, 0.433136, -1.742715], [2.78875, 0.77275, 0.938737], [2.304549, -0.722557, 0.096651], [2.16372, 0.850993, -0.720014]];[0.0513, -0.532, -1.0492];[[-3.194075411064225, -6.549496006182623, -3.808982917872086], [-0.2887142233102371, -0.6325086486910909, 0.9826187569979088], [2.6509788555576286, -2.791042109181407, -4.823591569405055], [0.6894328024984471, -5.493478483494065, -0.2404963676708171], [-1.9385944865867752, 3.902276203361627, 4.501988599201913], [-5.532403059544529, -5.537097725091635, -5.436441676686715], [2.047684094317542, 1.9930829639521617, 0.9282951087588289], [-0.6106919129659901, 0.9733266632300053, 1.231667266099829], [0.7001087494346948, 2.595578481802819, -1.8217685823090708], [-1.846119417623504, -1.466336509118339, -0.48835075497280345], [1.2089813235431972, 4.815116506342369, 0.8255757317224443], [-0.43262428042853845, -0.6263198486177514, 3.8276584136289404], [-1.1156643216326048, 5.084856406990506, 0.4209083684291909], [-1.9556133903331958, -0.9660552085356734, 0.2332640450712199], [1.2872206107704192, 0.3283657076659236, 0.28417964360522646], [4.540443590115561, 1.2532705540354678, 3.357287077455136], [1.8554375994545644, 1.558027750365864, 1.1792409315448535], [1.9342116919764931, 1.5584321153447889, -1.153050887777891]];6;mc_amon00828_001_019;[6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];18;CC(C)(C)OC;-171242.87804828247
24;-1759.4419475361299;['C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.742729, 0.240205, 0.850118], [-1.0673, 0.614763, -0.46986], [0.027255, -0.370116, -0.820112], [1.227449, -0.361319, 0.160753], [1.851427, 1.01358, 0.434658], [-0.589654, -1.697878, -1.060188], [-2.509429, 0.952598, 1.069146], [-2.23268, -0.738892, 0.826757], [-1.020273, 0.263136, 1.673041], [-1.821459, 0.658196, -1.264606], [-0.620323, 1.621257, -0.319994], [0.400465, -0.002517, -1.816787], [1.950794, -1.075644, -0.263837], [0.938636, -0.799511, 1.128056], [1.89599, 1.56538, -0.559512], [2.867175, 0.893904, 0.882115], [1.205498, 1.602633, 1.104824], [-0.825074, -2.125806, -0.145096], [0.059554, -2.314058, -1.545442]];[1.0885, -0.2688, 0.7098];[[5.082112417074868, -4.285420914550816, -1.8846479294424112], [-3.48944446212146, 7.148346310117693, 23.772693003539242], [6.073761201388065, 2.3765988371308033, -30.214442937243653], [-5.298976556989108, -12.44767861342257, 1.4584152244872008], [2.2553391479375566, 2.4664307109679062, -27.25636370295576], [3.23609735170399, 7.218967882903233, 17.590141021325657], [-15.395257402289996, 14.489384983814128, 7.689719867634913], [2.8691343545981107, -1.0028251477336256, -1.934255567355438], [-1.464337214823713, -1.8733506122746193, 1.475201707307319], [5.079939992906569, 0.35777169812744386, -0.7016289720240837], [-6.387417984717965, -7.950977590294047, -8.672331509706506], [0.30782017210917306, -12.442042405959727, 14.79184643058676], [3.7964440460622577, 6.57995856320198, 2.1219212354923553], [-3.5723950163905247, -2.004000818383133, -2.5535221523525298], [7.944277701347053, -8.475516046327993, 27.48400339877466], [-15.555145212270565, 7.337551173980841, -8.088919410054785], [6.667966644260235, -1.9985033519834392, -1.6733476619068102], [7.593698007903417, 4.141634182821981, -19.138908695092034], [0.2563816264909851, 0.36367115786395743, 5.7344266489859095]];6;mc_amon00829_004_025;[6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];19;CCC(CC)N;-158779.29947631428
7;-1218.0158071404348;['C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[0.95686, -0.566515, 0.052247], [-0.431081, -0.447993, -0.578986], [-0.553388, 1.011981, -0.017095], [0.910382, 0.926512, 0.334421], [1.770193, 1.70665, 0.582046], [-1.420596, -1.41491, -0.207765], [0.887561, -1.149063, 0.974471], [1.770021, -0.981426, -0.530002], [-0.491339, -0.511553, -1.645295], [-0.734883, 1.81019, -0.718942], [-1.249742, 1.114718, 0.815067], [-1.449171, -1.476871, 0.775928]];[-1.1267, -0.9964, 0.4923];[[0.5470927724537425, -11.529946798599994, 1.3527277373562447], [-33.608784550949366, -10.781773164441661, 18.44509428380436], [-5.727232272659995, -4.552884038778026, -4.316968497833269], [-0.3962219457568815, -27.5656471782438, -1.6287370739092948], [16.980066921128053, 26.436162112243544, 8.467696742307377], [10.89537007799323, 11.852146236792578, 23.380721040434754], [1.189478124691652, -0.4449319171331162, 5.624300633655199], [7.836686971426729, 0.5333989109387156, -5.298218817336518], [10.08024735884915, 6.452136540303834, -18.555204883461386], [-8.45362460387658, 7.769176993083119, -10.426483389777237], [-0.75398652895801, -0.8809938927930422, 4.921945939146946], [1.4109064898372152, 2.713157382448903, -21.966871342745073]];6;mc_amon00832_001_008;[6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1];12;C1C(CC1=O)O;-192230.03300003597
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17;-1203.348524508918;['C', 'O', 'C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.275468, -0.008642, 0.276804], [1.198849, -0.255275, -0.570999], [-0.019053, 0.058995, -0.160958], [-1.11972, -0.5777, -0.561096], [-2.299097, -0.089116, 0.030972], [-0.007828, 1.05641, 0.718194], [3.131201, -0.093136, -0.42713], [2.43456, -0.751419, 1.182422], [2.18301, 1.038844, 0.813274], [-1.153998, -1.278132, -1.361587], [-3.183927, -0.125556, -0.653762], [-2.55174, -0.783088, 0.806722], [-0.987503, 1.164686, 0.777145]];[-1.3216, -0.878, 0.4602];[[30.47945378353416, 23.31916625541713, 51.69243583464753], [5.2222776513091675, -20.646414539513344, -17.296713159331475], [27.274102400081087, -7.873626483035198, -0.21868911851413686], [4.640038328678435, 9.845524753883273, -11.749235942566731], [-94.00864626935407, -30.358658936193518, 6.991717136389575], [-37.779153549517105, 5.956303254489343, 7.176438410852971], [-3.314986468868018, 7.729429457222175, 20.649573566797383], [-15.097417100159214, 20.401685976505924, -43.6417864274222], [10.993831171629852, -43.842331298011025, -33.29810536428245], [7.538456534169653, -16.28673632482982, -8.283140296970284], [62.549768330737614, 5.888302346229971, 43.747858120574186], [1.0679575548668405, 31.28561169552084, -29.111796559126113], [0.4343164470705495, 14.581742656493196, 13.34144617059385]];6;mc_amon00843_003_018;[6, 8, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1];13;COC(=CN)O;-203032.6117198432
25;-1168.2064052819508;['C', 'C', 'O', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.069129, -0.473196, -0.311367], [0.016004, -0.836521, 0.739863], [1.32001, -0.461187, 0.393413], [1.653822, 0.840007, 0.300362], [0.853624, 1.781309, 0.067404], [-1.726985, 0.780697, -0.037903], [-1.914126, -1.17875, -0.185502], [-0.675232, -0.591376, -1.335695], [-0.006994, -1.980382, 0.821661], [-0.34191, -0.365806, 1.689541], [2.781697, 0.985077, 0.318659], [-1.004594, 1.469376, 0.100012]];[2.4785, -2.0668, 0.8622];[[-25.621178134162616, 15.346999228734791, 20.83436954798709], [-56.926505290503414, -26.72294937634336, -6.724480503983404], [36.75054035135334, 25.467182668992244, 12.240271396402541], [-38.84035192438432, 43.273843942126895, -34.45753834096524], [57.97946339487635, -61.927616643119634, 28.443027874289672], [40.64850253772573, 5.355336259975442, -3.2340494387462093], [13.11928971132201, -1.0821625052555233, -3.693577627215355], [0.13028378740327073, 6.621908168757538, 3.2726064102703782], [12.159997240249119, 37.491655978606794, 2.9760278217395264], [14.465374479141783, -9.515658982585856, -10.339916081297847], [-30.800170945411033, -6.616563673273624, 1.747427088881632], [-23.065245207610218, -27.69197506661571, -11.064168147362777]];6;mc_amon00844_005_026;[6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1];12;C(COC=O)O;-215527.3345282772
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13;-1054.7175740940668;['C', 'C', 'C', 'N', 'N', 'N', 'H', 'H', 'H', 'H', 'H'];[[-1.809127, -0.170519, 0.24883], [-0.502892, -0.042018, 0.521619], [0.504586, 0.356304, -0.487102], [0.349358, 1.104572, -1.501238], [1.856493, -0.159243, -0.381167], [2.041489, -0.786982, 0.684033], [-2.222213, -0.019606, -0.739593], [-2.518985, -0.442724, 1.027336], [-0.12358, -0.251838, 1.516014], [-0.598103, 1.481706, -1.505904], [3.013912, -1.112351, 0.644222]];[-1.6098, -0.6924, 1.6366];[[11.019826740744193, 1.0775615195715689, 8.725477637640388], [-12.219236116751082, 0.9059376386337582, 0.3373139133285832], [3.1325052103729174, -2.9526766335724055, -3.680754158352911], [-0.4396146955334123, 3.773031195200404, -0.37022993410569743], [-1.4555206352978887, -7.824595154153718, 13.157737587309342], [-2.38250896925679, 5.846875687758595, -11.454739655804183], [-0.28282543596319665, 0.7502725374213747, -5.352323088680873], [2.036319185349754, -0.13214671227685118, -1.3777888794811648], [-0.7614560157681204, -0.6400836735748797, -0.09227466520538748], [-3.7219116354453563, 0.42664655650255556, -1.5029024870952497], [5.074423553370034, -1.2308241473314547, 1.6104849162682058]];6;mc_amon00847_001_014;[6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1];11;C=CC(=N)N=N;-176567.70678501087
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9;-1610.7793528946452;['C', 'C', 'C', 'C', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.300697, 0.323328, 0.006722], [0.931227, -0.345509, 0.043004], [-0.303866, 0.401638, -0.343378], [-1.579073, -0.466616, -0.618052], [-1.915283, -1.571503, 0.30419], [-0.648867, 1.312742, 0.751835], [3.121428, -0.387946, 0.337413], [2.574533, 0.695731, -1.040246], [2.346659, 1.392894, 0.610854], [1.108007, -1.246857, -0.588732], [0.723533, -0.714302, 1.036509], [-0.187425, 0.942013, -1.249782], [-1.554904, -0.8252, -1.653251], [-2.496585, 0.210187, -0.550779], [-1.220844, -2.297798, 0.36691], [-2.122203, -1.109064, 1.250453], [-1.54144, 1.777218, 0.636796], [0.006052, 2.05533, 1.021875]];[1.0513, 1.2204, -0.2718];[[23.39150726872889, 76.28392167348854, 1.5855447278906474], [23.603495312474976, -36.807705226834365, -10.91933552146558], [-32.649479035844884, 17.118516272299292, 16.887072462543756], [-17.54491024891765, -0.03549280992433917, 18.409028722311632], [-23.29747877418676, 46.246202833529786, 24.315740940382682], [-3.2322232743252584, 9.36959310279399, 25.001299665502398], [-22.194866784879743, 23.34467563789992, -2.8564674141146056], [-9.492033869755593, -18.45224952803554, 24.2569550475228], [-0.39502545231484293, -66.43201127323721, -21.726878949021597], [-14.909426517053896, 6.2633348555985595, 2.706787151754521], [2.6109656957809095, -6.366743194666484, 13.336660196825694], [13.360056446192813, 16.023862328076042, -31.910882092507073], [3.097601753511703, -5.242513687571199, 1.8368711992345457], [27.32106921451005, -12.314633048787876, -7.088863154478901], [10.156522926413324, 1.5667245619653796, 5.939961454563937], [19.21163391442483, -31.62225680577578, -39.204719159206135], [-1.7230904834198295, -2.730029244384805, -7.540853078516887], [2.685679537018854, -16.21319763225497, -13.027921013400782]];6;mc_amon00855_003_010;[6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];18;CCC(CN)N;-168819.6108195638
13;-1193.1997934523508;['C', 'C', 'N', 'C', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.883853, -0.104429, -0.282289], [-0.141138, -0.517468, 0.943643], [1.16151, -0.30952, 1.077872], [1.78297, 0.582133, 0.237512], [2.733129, 0.413868, -0.659786], [-2.23464, -0.156386, -0.152736], [-0.271605, 0.845308, -0.642913], [-0.555955, -0.784468, -1.08758], [-0.549765, -1.198949, 1.725877], [1.551543, 1.656176, 0.535227], [3.017232, -0.655703, -0.745019], [-2.694649, 0.493324, 0.53994], [-2.62386, -0.230854, -1.029394]];[-4.332, -0.2888, -0.0839];[[99.07634265989292, 26.616734198844014, -8.672608991832806], [88.77385583429825, -20.37316698019172, 18.464532262498015], [-72.8051839896507, -15.733825914292193, 5.402424028151767], [56.49547001028531, 28.838250172899244, -33.6824785860821], [-25.09058131837111, -48.222487456451304, 38.34679541499076], [-49.56126875240832, 18.86849761972815, 72.13272621551972], [-37.28471004597622, -16.59831673549668, 11.584338038639071], [-3.8120696100719145, -5.97128254602535, 5.324163396145599], [-5.5605259916271725, 14.746548066378756, -16.96518723856046], [4.184064045903829, -24.311348659203983, -16.167928913573284], [-25.4976001648116, 57.77559466787718, 6.4073445216852765], [16.86226152866093, -20.8821225617739, -37.23621589403155], [-45.78005539194522, 5.246923756065691, -44.93790662519211]];6;mc_amon00860_008_014;[6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1];13;C(C=NC=N)N;-177334.46106891692
21;-1716.4808329240918;['C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.464673, -1.280406, -0.023149], [0.6387, -0.052021, 0.32196], [1.309153, 1.312422, 0.180837], [-0.698917, -0.201819, -0.421877], [-1.61934, 0.981432, 0.138807], [-1.297522, -1.45279, -0.310448], [0.648065, -2.06451, -0.061454], [2.017597, -1.147696, -1.076888], [2.232828, -1.489928, 0.757296], [0.234629, -0.030807, 1.344147], [1.012196, 2.055291, 1.031402], [0.986983, 1.701077, -0.925972], [2.40771, 1.193015, 0.360318], [-0.371083, 0.030864, -1.507041], [-2.436641, 0.891107, -0.478414], [-1.258487, 2.091459, 0.135248], [-1.859899, 0.635608, 1.20626], [-1.781129, -1.699044, -1.290556], [-1.898796, -1.490663, 0.585666]];[-1.6096, 0.2257, -0.1681];[[16.974267070359957, -2.4671694774836546, -20.304602806932383], [-15.842774409317705, -8.542691623134777, 22.373360127175065], [-9.788234181370676, 29.81991671559194, -20.60786468291549], [45.79663198443903, 116.7479246852877, -28.759235358703645], [49.00235927316576, -4.594200415891515, 32.0939752346653], [-63.52119886610458, -46.798840505225314, -28.655098925509442], [37.512824070216155, 3.7833845988103536, -3.9626831136003684], [-29.22328152538306, -8.114472667916521, 50.098507351915245], [-8.823651762582289, -1.5210882387573947, -13.777234221590632], [18.85715998464457, -21.010114157082565, 13.126197118953204], [0.6264040419124836, -24.85410014078428, -42.41080100842759], [31.871716794782934, -6.494050571227816, 61.08226615952461], [-14.913478467590512, 4.564962812019459, -19.354232453458994], [-24.625751323975944, -11.45814889133031, 25.913319380314764], [-62.785938823208674, 6.70418754831085, -25.113832897569814], [-6.377400168465891, -51.21223878523217, -0.5368686233385225], [0.8948988304554256, 19.7830526199509, -29.215168137741408], [17.472643942332198, 11.575810799450071, 84.87477897613643], [16.892803535690806, -5.912124305354961, -56.86478330471738]];6;mc_amon00865_010_022;[6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];19;CC(C)C(C)N;-158736.33836170225
4;-1384.1848880710597;['C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.780221, -0.510355, 0.200222], [0.468273, 0.087683, -0.151947], [-0.721808, -0.658069, -0.669103], [-1.705054, 0.264799, 0.193031], [-0.376582, 1.120695, 0.522696], [0.395097, 1.428809, -0.649124], [2.204342, -0.9012, -0.732512], [1.790621, -1.391713, 0.861992], [2.607921, 0.303532, 0.469155], [-0.769859, -1.711914, -0.418015], [-0.912202, -0.530948, -1.733911], [-2.10844, -0.242302, 1.038876], [-2.486192, 0.784655, -0.410633], [-0.171245, 1.734399, 1.363353]];[-0.3186, -1.6824, 1.2023];[[63.735021375018974, 29.27736326612742, -16.926825927509963], [1.3741436655655783, 26.458372540558095, 31.68096324862514], [-39.444116270761235, 2.259663837316263, 2.2975306609878388], [46.43447208458245, 33.669333759714405, -51.283034673712436], [-13.241767238736243, -42.80180652737423, -19.33802109384937], [-16.273351962609517, -10.379000743190407, 0.6124042385658949], [0.030144756977268584, -3.9668346731054007, -5.260394683222835], [-8.037935033899732, 14.972373455987231, 6.363828446519279], [-47.039064134054044, -37.85676435158647, 1.3946963160486443], [0.6975734640243096, -6.483703096723129, 3.6729870304586067], [6.280421351144977, -2.356369915795088, -5.037689188803658], [-6.070155119567213, -6.253121378872812, 19.254590282054018], [9.00211664517235, -7.069955237795743, 13.76269605548618], [2.5524976029631126, 10.530449064739868, 18.806269288352667]];6;mc_amon00867_001_005;[6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1];14;CC12CCC1O2;-169677.36321541463
13;-1288.017697885353;['C', 'C', 'C', 'N', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.217005, -0.814793, -0.53908], [1.223365, -0.439742, -0.29949], [1.607489, 0.806144, -0.954669], [1.877635, 1.785994, -1.479114], [-1.23262, 0.01946, 0.295955], [-0.957531, 1.405181, 0.141088], [-0.463152, -0.803626, -1.596497], [-0.351385, -1.858414, -0.264257], [1.382285, -0.261171, 0.759685], [1.892461, -1.2469, -0.586429], [-0.997959, -0.356125, 1.320082], [-2.250708, -0.152813, -0.013147], [-1.389697, 1.912429, 0.864119]];[-2.3135, -3.6649, 3.038];[[-32.03491778878438, 1.80601139216258, -5.100926653894874], [5.5234489247766065, 11.737288795462133, 6.842247950176845], [-8.162247026482282, -30.42158927363212, 9.386151907972016], [13.109624083922549, 33.68097259334534, -18.809951262720883], [41.714407436350584, 0.5659995033158476, 2.9137259694587856], [-3.586540675726579, 3.086632908775472, 16.80568600624303], [1.306886267106166, 8.135429683378511, -8.830345722424022], [-1.5425800595140926, -6.2327584597581565, 7.015441858188253], [1.6824108922115686, -3.4419523289662104, 11.098228485455616], [4.4148319376593985, -1.7317801800930297, -5.162702001628276], [-17.89805013001377, 12.322919566303202, -2.0766821623369798], [-12.966203770898957, -14.75321119487312, 1.9303269422082883], [8.438928723572134, -14.7539641912415, -16.0112013166978]];6;mc_amon00868_004_014;[6, 6, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1];13;C(CC#N)CO;-179770.1699631199
28;-1334.3352346173504;['C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.15912, 0.190724, -0.233404], [1.032671, -0.557442, -0.306433], [-0.366214, -0.036682, -0.375602], [-1.157848, -0.535675, 0.782449], [-2.49622, -0.133227, 0.6713], [-0.400841, 1.363971, -0.421214], [3.056527, -0.349223, -0.253525], [2.101784, 1.28044, -0.180273], [1.147541, -1.658391, -0.370665], [-0.873797, -0.480912, -1.306615], [-0.724292, -0.025142, 1.654475], [-1.015348, -1.604599, 0.979913], [-2.457139, 0.821457, 0.661522], [0.253103, 1.748972, -1.132333]];[2.216, 0.3424, -0.9387];[[-65.00090550759059, -8.029117268552854, -3.0096577067902848], [32.55612645930272, -0.6759013984676218, -6.231531134968751], [13.938403904129025, -23.60215533468558, -56.066151798951324], [2.2572127452006105, 31.911176176128112, 33.61447530618062], [-11.185838130640212, -24.813075475649722, 0.3053868673093086], [26.845807552315467, 37.847360790639634, -31.144828648518157], [36.868044545273115, -4.515707362959044, 2.1763338203103775], [8.221080352184268, -6.663547089197324, 1.9062512173780504], [-3.4831773978586513, 13.866611925964602, 1.250128128246169], [14.61388670776509, 11.830691176488509, 19.36332651511112], [4.448049156983864, -3.4940347754159413, 6.8296758753775455], [-12.69115257775638, 0.6051209256610373, -11.31747968314867], [-2.30312417889279, 11.869147353223209, -2.204182827729879], [-45.08441125877343, -36.13656845735595, 44.528252884372826]];6;mc_amon00869_002_029;[6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1];14;C=CC(CO)O;-192974.62449206066
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18;-1141.6142270846628;['C', 'C', 'C', 'N', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H'];[[0.668127, -0.282148, -0.623678], [-0.924131, -0.089258, -0.231538], [-1.110082, 1.281476, 0.29936], [-1.0814, 2.432054, 0.492154], [-1.148266, -1.116051, 0.781144], [1.534563, 0.215314, 0.451021], [0.944597, 0.291707, -1.488252], [0.807573, -1.361765, -0.831761], [-1.538603, -0.250823, -1.093209], [-0.793206, -1.950855, 0.237822], [1.278246, 1.162853, 0.803771], [1.211775, -0.345481, 1.282996]];[-0.2535, -3.3878, -2.0851];[[-29.467799012243127, 39.86873625908495, 24.18797465107401], [55.362589938611556, -24.350937295043884, 25.175943832661098], [3.8041186799144624, 10.62553531166089, -10.808755336671737], [-4.810057793732125, -26.123015231966246, 2.4387880364115504], [22.241920164245542, -34.78596452550485, -62.468897706594746], [-22.695703049715007, -31.736077839506283, 46.11947888092631], [-5.333663008597702, 4.20737847361832, -20.187498234707327], [4.858069316508398, 11.44308066321536, 5.530968216070924], [-16.205222985676468, 0.16225708044359538, -14.257773973290185], [-31.632765551943614, 54.068899488178346, 50.421721852928826], [3.7918062999256734, -12.555725884448133, -28.01689952158709], [20.086708188523463, 9.17583350026794, -18.13505188304268]];6;mc_amon00875_006_019;[6, 6, 6, 7, 8, 7, 1, 1, 1, 1, 1, 1];12;C(C(C#N)O)N;-189812.7404302102
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31;-1423.6400754457634;['C', 'C', 'O', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.284496, 0.681075, -0.099872], [0.773062, 0.687546, -0.166435], [0.170673, 1.719369, -0.157688], [0.037141, -0.595014, -0.241289], [-1.516274, -0.669896, -0.241761], [-2.056532, -0.252832, 1.048269], [2.586113, 0.49913, 0.971004], [2.789663, -0.203136, -0.693545], [2.541021, 1.764119, -0.387399], [0.39003, -1.057556, -1.166385], [0.294453, -1.255062, 0.633997], [-1.828648, 0.045931, -1.052758], [-1.861063, -1.661716, -0.417485], [-1.942097, 0.788997, 1.179692], [-3.07124, -0.414525, 1.216883]];[0.4831, -1.5832, -0.6268];[[23.413907428411854, -6.947199042434159, -4.055030113889962], [-0.3317002364657379, -20.045965748799418, 6.467921004334534], [-18.710580644336943, 47.58069620056072, 0.4094225057140411], [-16.97305041796002, -60.985555337761575, 22.539252934965827], [6.099872980965557, 74.5907257388039, -5.55332331455389], [-10.010072840600428, 37.47466079128143, 27.836366567081352], [-5.838206150043288, 6.913126846130792, -19.192186449162755], [-21.135910797622927, 47.29807709746068, 18.223114511869355], [7.815391996964756, -42.909831267799795, 5.0052071785317835], [3.4362603879138955, -11.492799768307327, -0.596903185766758], [11.429582462174006, 9.947193493467086, -18.327488109274068], [-4.201917767671255, -20.103723534806726, 4.212880683302224], [-1.1141274975484798, -21.300369947761137, -11.69811994027484], [1.5259785647781752, -36.16451944538598, -7.968094917187831], [24.59457253104084, -3.854516074648497, -17.303019355689013]];6;mc_amon00884_003_032;[6, 6, 8, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;CC(=O)CCN;-180534.0644052281
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23;-1224.8000278752886;['C', 'N', 'C', 'N', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.509243, -0.59203, -0.381442], [-0.165234, -0.171954, -0.000362], [-0.037392, 0.560332, 1.182923], [0.809628, 1.436982, 1.526398], [0.854937, -0.243742, -0.964963], [2.106487, -0.193066, -0.829811], [-1.487041, -1.52173, -0.949416], [-2.087232, -0.729049, 0.518796], [-2.033117, 0.176845, -0.971856], [-0.785065, 0.28226, 1.927005], [1.48183, 1.677953, 0.798776], [0.481044, -0.417399, -1.971844], [2.398356, -0.088359, 0.154622]];[-3.3164, -1.4232, -0.8647];[[2.6032709029708117, 10.582801878389585, -8.864859044158942], [4.818181853763251, 3.0274936412419233, -6.926838494961608], [2.117964150639944, -4.730606597389181, 3.486136021384802], [4.281218364740524, 4.5964629624598095, 4.5103652391172355], [-19.163241743090683, -4.7721376081131845, 0.43533032407049305], [21.206882187618973, 4.373640071756429, 14.524147327970088], [1.0713679762140191, -2.236341108854404, 0.9597940733781274], [-6.0314262039904225, -6.370760756392576, 9.327373130038449], [3.7729292145898827, -2.0735753111792583, -0.7171893158758487], [-4.052314583679587, 0.377404151473719, -1.2743840978763972], [-1.437996571783075, -1.2184109725531984, -3.4856782944585123], [-5.43471986451839, -0.2174724661142046, -2.7819338176766517], [-3.7521133118331473, -1.3384978847254583, -9.192265422593339]];6;mc_amon00909_003_024;[6, 7, 6, 7, 6, 7, 1, 1, 1, 1, 1, 1, 1];13;CN(C=N)C=N;-177366.06130333987
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11;-1455.7690583877657;['C', 'N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.378167, 0.119156, -0.838583], [1.134387, 0.301185, -0.909883], [0.316443, -0.026099, 0.217325], [-0.824499, 0.915562, 0.403596], [-1.623355, 0.042569, -0.624726], [-0.672661, -1.099192, -0.280267], [3.010695, -0.201005, 0.049753], [3.038364, 0.133935, -1.791417], [0.95371, -0.240967, 1.044625], [-1.20641, 0.755333, 1.437402], [-0.630802, 1.932852, 0.170497], [-2.748449, -0.060919, -0.512326], [-1.541672, 0.548249, -1.571344], [-0.997869, -1.791302, 0.501287], [-0.191083, -1.748443, -1.086544]];[0.5244, -0.5085, 1.0703];[[50.62429329169649, -15.610709229330627, -25.895902040694686], [11.35973048725158, 3.5807218518216395, -18.414974429069193], [19.879909297703403, -15.329425360735767, -7.722525607054138], [-34.57795135392696, -22.20465573766867, 18.505235570127326], [-48.48220954084736, 23.60734567343266, 19.178102452521433], [31.76624156962039, -32.23740622007836, -32.0733134886454], [-24.911466605844243, 6.127391144311393, -8.69970025959972], [-29.04532891748771, 11.429897890573988, 31.34200460149665], [9.21882425670765, -8.852071149928076, 29.55257810257525], [0.8170994828387057, 11.443354587878503, -12.926211955901184], [-0.8875443682874142, 27.040318965388845, -1.1254793624846897], [28.201630282618904, -4.983395186090892, 8.965011118616523], [15.210946421910785, -10.312646940373051, -20.042407099820664], [-6.814021851662628, 7.689250282498097, 3.798905810567384], [-22.360150080649486, 18.612028242479273, 15.558676587365104]];6;mc_amon00912_009_012;[6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1];15;C=NC1CCC1;-157219.0824580704
11;-1207.0432362867043;['C', 'O', 'C', 'O', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.123233, 0.338467, -0.300943], [1.368408, 0.192469, 0.991712], [0.179356, -0.447877, 0.761396], [-0.520827, 0.516542, -0.090273], [-1.848328, 0.42794, -0.378243], [-2.525154, -0.530696, 0.047138], [1.535884, 0.890288, -1.009742], [2.234832, -0.652785, -0.762839], [3.055112, 0.913481, -0.180918], [0.27772, -1.594345, 0.45028], [-0.338311, -0.535057, 1.693619], [-2.123994, 1.313417, -0.881469], [-3.501875, -0.413176, -0.363727]];[-0.3932, 0.6127, -2.0785];[[-19.82153251310665, -8.46239730802346, 26.792705299760527], [43.56986045147883, -2.938974471310011, -43.17070952772211], [-5.327891617534865, -14.23148550637586, -10.142071325245709], [-13.317678759237277, -19.10669705202014, -7.934884812789681], [65.47760319907982, -13.22394434831618, 34.56584174933816], [-65.28626860060628, -17.84772032707973, -22.48372449253734], [-14.100551889035785, 12.350154318417477, -4.4291732574691265], [12.513901975924146, -0.17679761819015402, 8.385528829933003], [-4.98147534180679, -15.408986838436599, 13.933017904908272], [-5.125780277335594, 56.885962068716196, -15.156103384050683], [-11.349499223210044, 7.451446914437656, 18.56152412385051], [-13.062418919462019, 22.293178465063743, -22.219011287331032], [30.8117315148525, -7.5837382968829194, 23.29705899353415]];6;mc_amon00913_003_012;[6, 8, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1];13;COCOC=N;-203036.306431621
21;-1273.7090699786543;['C', 'C', 'C', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.791968, -0.623287, -0.270231], [-0.483446, -0.762052, -0.502192], [0.525366, 0.287133, -0.194404], [1.800854, -0.362388, 0.343946], [2.178444, -1.467592, -0.036736], [0.147299, 1.509464, 0.599737], [-2.500548, -1.358021, -0.463583], [-2.152978, 0.266671, 0.238303], [-0.054299, -1.633582, -1.036055], [0.77622, 0.646941, -1.234378], [2.383418, 0.125794, 1.144254], [-0.644797, 1.971283, 0.12615], [-0.27879, 1.211615, 1.508653]];[-2.1966, 1.4457, 0.284];[[39.82749340287672, 26.567126560930987, 15.424674065140989], [-22.3957009958054, -17.272563913595977, -5.4406489697812175], [10.311408943194172, 36.919290987880785, -11.127550282622403], [10.26317211441791, -42.46456376330881, -4.676247374518525], [-11.65406194488782, 34.36680761477031, 6.06996420237775], [-16.530186572742583, -29.967126912699534, 3.1273302872995212], [-27.290284114164397, -31.329507233423662, -13.802833726473416], [-2.190255359467497, 0.7987963348923567, 0.18740597332640538], [-9.414121869138881, 9.761999076403717, 11.391427483986657], [6.374231654613435, 2.282780232914976, 20.201803979885472], [-5.211899345457114, 12.30088819696759, -2.1284811975551476], [13.926966660077031, -4.513651149253895, 0.9949868705761675], [13.983236240663372, 2.5497239675211625, -20.22183131164226]];6;mc_amon00914_003_022;[6, 6, 6, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1];13;C=CC(C=O)N;-179755.8613352132
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5;-1740.8294339345223;['C', 'C', 'N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.537375, -0.334377, -0.05368], [1.446796, 0.539013, 0.5867], [0.25314, 0.436755, -0.286347], [-1.041291, 0.775895, 0.355027], [-0.616537, -0.64235, 0.138346], [-1.651806, -0.913444, -0.89413], [-2.159308, 0.591254, -0.664752], [3.461056, -0.253453, 0.569761], [2.779619, 0.090314, -1.049664], [2.296798, -1.454388, -0.145296], [1.672206, 1.586891, 0.620546], [1.210002, 0.32589, 1.682165], [-1.088778, 1.232716, 1.35257], [-0.26661, -1.414414, 0.833029], [-2.394639, -1.722579, -0.653224], [-1.365647, -1.12459, -1.900185], [-3.108436, 0.594536, -0.153713], [-2.18303, 1.283333, -1.509208]];[-0.2825, -0.3946, 1.267];[[17.90973876812891, -7.377274993420733, 13.746666126497598], [-32.82672489439291, -17.958462969357775, 5.591091715078103], [-0.3286657203922227, 5.032409913477637, 7.7380586770216935], [14.843150978426007, -19.175388108132115, 19.346798541280457], [13.346821497425127, -22.811031262003322, 14.22377648371313], [-48.891661692087716, 10.689257777562604, -5.2798789089375395], [5.408526263288269, -15.507989852294244, -1.7939397338474627], [-10.456713525870292, -3.6756610569321424, -9.658596666441053], [-4.900507480337613, -10.006947016305864, 9.02269419789752], [-0.11107704381486669, 39.29968326655874, 3.0485799111986434], [17.9445378727375, 16.727942392215777, -7.422738186755044], [6.984616439926811, -10.308873657783787, -23.6389561052309], [1.0927139409812514, 4.92155936148381, -12.941341846710868], [1.8902983667578857, 11.04556024340592, 0.9417589209896581], [10.118232764625983, 22.129351357546547, 6.182104927676767], [19.320683204239806, -2.3671253127418574, -19.597821442434903], [-13.066014328893397, 1.1006233674018635, 2.8255115555373824], [1.7220469608935718, -1.7576346365021163, -2.3337669807121366]];7;mc_amon01012_004_006;[6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];18;CCN1C2C1CC2;-181871.2447546737
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16;-1655.247877900243;['C', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.224757, 0.187783, -0.325686], [1.234045, -1.016934, -0.625254], [0.949001, -0.003016, 0.500886], [-0.307277, 0.785246, 0.333015], [-1.545913, 0.005752, 0.85991], [-1.955435, 0.130804, -0.636425], [-0.70894, 0.912203, -0.954824], [2.290261, 0.811405, -1.250341], [3.219923, 0.023839, 0.130469], [0.578455, -0.771293, -1.595239], [1.550074, -2.107562, -0.291316], [1.231103, -0.100248, 1.590418], [-0.180993, 1.803142, 0.646], [-1.432355, -0.961719, 1.231673], [-2.212573, 0.542717, 1.545787], [-1.851769, -0.892952, -1.100967], [-2.68747, 0.811386, -0.974261]];[-1.1441, -0.731, 1.3362];[[-20.271331039839495, -18.138886828326676, -41.44309513698674], [17.18976633024269, -11.752174407134987, 20.78172502235844], [40.840281819094, 2.157974938774558, -1.671287890738504], [27.750690996033494, 1.7649511523964456, 55.69107304256168], [-23.704383781806204, 72.57413980158988, -28.756502041177477], [70.97863773432084, -26.65194715499995, -11.648464869519712], [-54.39143214208669, -31.829679438469487, -52.05216058004855], [-5.764782482110534, 1.2469086240884537, 26.921592189963878], [-18.999849831899784, -3.3041243480265177, -1.177121869323919], [36.351599317922926, -25.870288305959267, 55.89499394568717], [-19.266310937337572, 53.3571945946706, -27.861739580143098], [-13.044845051463, -18.037980571679665, -27.857500269880177], [3.771355630053129, 15.94808717699605, 32.776757952700954], [13.825929963114238, -41.100280199795314, 8.625600673667003], [4.975094438722934, 3.7813094119683637, -1.6027320182265323], [-18.49717673025409, 26.972479328792623, -3.625762892861237], [-41.74324304688582, -1.1176825890640714, -2.9953768638542386]];7;mc_amon01021_005_017;[6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];17;C1CC1C2CCO2;-194315.5281263004
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9;-1903.710412660351;['C', 'C', 'C', 'C', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.543291, 0.340286, -0.05427], [1.338772, 0.07379, 0.900069], [0.385147, -0.993209, 0.379222], [-0.341706, -0.581492, -0.918197], [-1.526648, 0.351847, -0.901876], [-1.692473, -1.045299, -1.281391], [-2.099812, 0.882972, 0.407398], [3.165758, 1.195699, 0.326515], [2.233766, 0.579546, -1.095306], [3.178551, -0.568006, -0.14822], [1.729653, -0.214994, 1.879091], [0.782709, 1.032468, 1.037994], [-0.377596, -1.256277, 1.127662], [0.978129, -1.910811, 0.171584], [0.375107, -0.581023, -1.776492], [-1.63972, 1.04571, -1.738186], [-2.076288, -1.535311, -0.458642], [-1.883865, 0.238026, 1.256873], [-3.182171, 0.979753, 0.284019], [-1.702282, 1.863486, 0.646942]];[0.5681, 0.7347, 1.8182];[[3.1205189311735846, 2.336986484869852, 1.113436163874834], [4.908790440389784, 23.441725604483988, -13.37937584278121], [-10.081533974691185, -11.694452195759256, -15.78123741161587], [17.380449912958387, 5.045777674203208, -6.331708111668436], [18.90740796592598, 6.193071400770893, 4.5433393651259255], [-0.74312915140072, -12.91253825334405, 18.97228304989079], [-2.3325159395016795, -4.993454506079806, -15.305635418779199], [-10.201460801021348, -18.41472777829026, -7.722256425675206], [-0.621446124091707, 1.6803523068643147, 14.377010651767756], [-4.434961250026698, 10.535671420655365, 5.548153134764704], [0.0015688412525442094, -0.9896210303133084, 1.8653190462855929], [6.701532494974156, -12.396460630520158, -0.18838546151582447], [6.451990684314369, -0.051366210533981486, 1.9830070424685124], [-9.253951833747799, 5.565639252005835, 2.576404941203887], [-20.042518566999608, 5.6724378534630455, 11.468464348666577], [0.38763541551525443, -2.493800646682171, 1.6086267346788354], [0.4574138695324211, 0.022266161904023144, -11.486942998128704], [-1.9902239493944263, -4.451071814846855, 2.1461831342278463], [-2.284296898041207, 0.03824035730313353, 4.899001487600856], [3.6687287470588443, 7.865326921488291, -0.9056862445706144]];7;mc_amon01061_012_010;[6, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];20;CCCC1C(N1)C;-182662.3977979473
22;-1903.6643884078064;['C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-2.079389, 0.714358, 0.540053], [-1.199875, -0.267552, -0.381004], [-0.627579, -1.465927, 0.381591], [0.801026, -1.109071, 0.564914], [1.169159, -0.045187, -0.166384], [0.067582, 0.443048, -1.043619], [2.401843, 0.804908, -0.021867], [-1.452925, 0.986392, 1.380376], [-3.024873, 0.149618, 0.904227], [-2.351673, 1.69665, 0.096339], [-1.888493, -0.508626, -1.189093], [-0.647671, -2.396775, -0.243738], [-1.156912, -1.627607, 1.382298], [1.37712, -1.643114, 1.351634], [-0.038542, 1.523191, -1.133705], [0.236533, 0.02631, -2.04898], [3.129549, 0.317906, 0.629451], [2.081462, 1.777684, 0.543064], [2.845218, 1.050738, -1.058338]];[0.0526, 0.2273, -0.0241];[[1.3852559946491698, -30.359962153530283, -3.9513869822536285], [-25.80251151787883, 50.883044188650494, -15.77558816012145], [-17.796051732177347, -18.454993517951177, 4.451330323836314], [18.799072540384643, 9.512428806038669, 22.18189153092257], [13.858489051754528, 10.453737115028352, 25.903409473778474], [-28.37678909611442, -30.482382761533994, 9.361405008426027], [-5.415181091035267, 24.675508375341597, -6.954034114981146], [0.8085639429023389, -1.3597620278400635, 16.823266989168363], [34.9275835763496, 23.76780623498162, -12.130850944598109], [-0.75647319570524, -18.668265805897192, -7.5088525115923535], [-0.7650858140100234, -14.468330731025828, -3.2256348525572047], [-12.728118177428007, 9.130865980133601, 13.814244882462255], [13.087725526544821, -1.8434453911499689, -29.905978864302934], [-0.21179356909346822, 12.470120276842373, -18.244893301320772], [1.831604967940102, 4.5804128745133355, 2.7012624114706174], [-4.3661658416621085, 5.358632842501574, -2.082409678020871], [7.185054586620912, -0.28936761071020073, -4.662923489171897], [14.700035421412924, -32.09669669398094, -29.546301551744023], [-10.365214387633282, -2.809352372054072, 38.75204264477872]];7;mc_amon01064_002_023;[6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];19;CC1CC=C(C1)C;-171845.105771256
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11;-1584.485805361126;['C', 'C', 'C', 'O', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-0.39223, -1.093465, -0.365127], [-1.42975, -0.258711, 0.31747], [-1.070647, 1.195133, 0.093757], [0.23387, 1.461644, 0.461271], [1.285527, 0.719062, -0.050821], [2.334502, 1.25766, -0.492132], [1.010862, -0.690414, 0.25991], [-0.360528, -0.735391, -1.397512], [-0.729666, -2.183392, -0.287917], [-1.555913, -0.439498, 1.379102], [-2.438376, -0.431292, -0.070785], [-1.061371, 1.346359, -0.974458], [-1.740399, 1.972602, 0.582196], [3.054101, 0.5174, -0.619973], [1.023318, -0.856085, 1.35823], [1.763256, -1.357538, -0.16302]];[-1.7543, -3.2117, 0.0322];[[7.124118800192727, -15.310567248536818, 22.679947045389568], [-34.597433207999565, 21.14509142421189, 9.291503229019392], [-23.491370002849646, 6.830862882251164, -9.018292430150396], [58.01730175884266, 35.79537928082758, 11.13768430933763], [-25.889955148116066, 7.922147908864074, 31.79774409170285], [10.149779162087384, -1.0401370071526004, -1.446759789361534], [-14.599863187997451, -63.33728276413586, -9.100352432808986], [-1.000034910796939, -14.753468518041528, -8.606216056920713], [26.655382478589228, 28.436579379405824, -6.209870927622589], [10.649490082743764, -7.628906220775141, 11.609106282964007], [-0.6783477472990644, -1.0891813800656587, -8.640346358455655], [-18.844151527697925, 9.465421673693916, -19.02497382254049], [18.457464769024725, -24.66027768974244, -9.579488172382302], [-14.503714445413332, 13.594346226474501, -2.650186727094515], [-3.6450609446706888, 4.691491104149255, -10.8611069645004], [6.196394071360182, -0.06149667978604889, -1.3783912765758681]];7;mc_amon01068_004_012;[6, 6, 6, 8, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1];16;C1CCOC(=N)C1;-204433.73999165226
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11;-1617.305807832263;['C', 'C', 'O', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[-1.374013, 0.111445, 0.593563], [-1.896614, 0.512928, -0.878554], [-0.802929, -0.209391, -1.559521], [-0.467332, -0.841967, -0.337664], [0.993769, -0.929769, -0.034791], [1.793022, 0.422551, 0.108809], [1.413565, 1.282111, 1.167431], [-2.259502, -0.274775, 1.237883], [-0.743676, 0.867473, 1.096784], [-1.985185, 1.6487, -1.153235], [-2.984323, 0.100939, -1.138414], [-0.770228, -1.877849, -0.275828], [1.171342, -1.578917, 0.817341], [1.463021, -1.447103, -0.915834], [2.927235, 0.092526, 0.105013], [1.703208, 1.082279, -0.769981], [1.78794, 0.897308, 2.007484]];[0.6063, -1.1083, 2.1354];[[-28.330406891464367, -10.159217111844754, -49.74665882994537], [-31.155266245422837, 27.28625113676462, -4.189873383240347], [-33.559504199646845, 22.834174931486245, 25.1432471887787], [-11.022732002322979, 0.6391326450907221, 50.878941247808626], [37.08121841007177, 32.101469623717506, -30.660402961229344], [32.909739482998816, -21.213195498902834, -17.919368820896796], [24.48929059470986, -24.50026299690925, 34.74758305549646], [44.3558368749719, 5.444974844980976, -20.7457922728236], [-13.773492956169786, -6.136173335026693, -6.2494927664519615], [15.709702756619851, -44.9257424728349, 9.019979853508197], [53.79856074789866, 7.55338009211619, 12.198069210962789], [-20.221839612389623, -13.037916299052858, -8.796200005215397], [-1.1092419148119097, -1.3862402261227995, 9.681436765734517], [-4.99466760101658, 6.731527838498802, 14.190776269641285], [-41.75353715944314, 19.794762602844983, 10.401824240989137], [-6.442525460672791, -14.530631397485516, -1.2181346762479508], [-15.98113482391, 13.503709180142707, -26.735932931047902]];7;mc_amon01072_013_012;[6, 6, 8, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1];17;C1COC1CCO;-217624.69698633213
10;-1251.8267310132221;['C', 'C', 'C', 'O', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H'];[[0.395431, -0.78909, -0.086095], [-0.772331, 0.003785, 0.199894], [-0.351286, 1.288578, -0.054384], [0.996317, 1.368828, -0.301403], [1.418244, 0.117933, -0.287923], [2.739847, -0.030502, -0.530673], [-2.008306, -0.398042, 0.712598], [0.483418, -1.897235, -0.08953], [-0.803898, 2.2974, -0.008387], [2.896913, -0.980674, -0.664124], [-2.653556, 0.343384, 0.582464], [-2.368774, -1.321336, 0.405609]];[-1.6011, -2.4166, -0.8513];[[18.01422620435467, -16.796028679590933, 9.75869656477232], [21.65172042488894, 16.362810302815063, -15.522901552030257], [-29.268027296980573, 33.843528500694184, 14.05247040281741], [-2.29981929561929, -12.236033271960672, 0.258669075301384], [0.1324562115715708, -28.03349508721774, -10.559581130538245], [-8.04707771421501, -8.897367142493975, -1.9165583739669498], [14.321810681770831, -28.238329072553704, -7.106664700120015], [-0.7194115445283567, 23.71184733951105, 3.886508340825663], [0.884130389477078, -23.771738417591926, 3.3776333950750552], [0.6442980815956977, 9.10667285901916, 2.4019173024241307], [-25.328382314789444, 8.675598446706324, -0.8775455251721814], [10.014074986652835, 26.272534222663182, 2.2473562006116854]];7;mc_amon01073_001_011;[6, 6, 6, 8, 6, 8, 7, 1, 1, 1, 1, 1];12;c1c(coc1O)N;-226191.64771830852
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1;-1228.3810284635879;['C', 'C', 'N', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H'];[[1.925401, -0.190287, -0.074996], [0.389777, -0.232709, 0.0489], [-0.363125, 0.897855, 0.15154], [-1.685775, 0.582274, 0.078764], [-1.692234, -0.776764, -0.193697], [-0.381808, -1.267237, -0.21656], [2.319846, -0.135209, 0.959624], [2.362821, -1.085175, -0.736379], [2.292923, 0.835906, -0.512004], [0.079096, 1.716723, 0.458747], [-2.658934, 1.104622, 0.297503], [-2.624682, -1.44159, -0.220375]];[0.5885, 3.4305, 1.0481];[[9.372901543530649, 15.04710271289886, -17.79427774388271], [5.189616582058356, -15.901876916398624, -44.22282688496878], [8.420262714383702, -0.5705376404840158, 13.136588468836836], [-49.709026798842196, -38.540389002569455, -3.417391603325473], [-3.024422364715779, -11.511891487253632, 16.063007466842283], [-18.29086046860242, -2.737699134952799, 2.1003535221882927], [7.101996122636065, -16.00452751581396, -11.097248997266199], [-25.461471754803085, 46.804585808225, 41.26256929740732], [-19.52872009223875, -44.24128656129407, 7.762344292178238], [1.97920648599504, 37.70721808700532, 7.649422110805577], [43.521520456271, 7.098266715425745, -6.405582391601164], [40.42899876014849, 22.851034935211622, -5.036957537214225]];6;mc_amon01183_001_002;[6, 6, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1];12;Cc1[nH]ccn1;-166552.3963014894
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