PC-Compounds ::= { { id { id cid 2932188 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 13, 19, 16, 17, 29, 30, 29, 8, 14, 34, 9, 15, 35, 16, 36, 17, 37, 11, 12, 13, 32, 14, 16, 15, 17, 18, 21, 22, 20, 33, 20, 23, 38, 39, 40, 41, 42, 43, 44, 24, 25, 26, 45, 27, 46, 28, 47, 28, 48, 29, 31, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 2205, 10, -4 }, { 15753, 10, -4 }, { 40349, 10, -4 }, { -64315, 10, -4 }, { -70287, 10, -4 }, { 23916, 10, -4 }, { 6006, 10, -3 }, { 19079, 10, -4 }, { 58523, 10, -4 }, { 25467, 10, -4 }, { 24233, 10, -4 }, { 39222, 10, -4 }, { 146, 10, -2 }, { 26657, 10, -4 }, { 48687, 10, -4 }, { 19144, 10, -4 }, { 45687, 10, -4 }, { 15429, 10, -4 }, { -5692, 10, -4 }, { 1965, 10, -4 }, { 3142, 10, -3 }, { 48114, 10, -4 }, { -19807, 10, -4 }, { -28859, 10, -4 }, { -24604, 10, -4 }, { -42575, 10, -4 }, { -38319, 10, -4 }, { -47304, 10, -4 }, { -61604, 10, -4 }, { -78099, 10, -4 }, { -79043, 10, -4 }, { 23134, 10, -4 }, { 24188, 10, -4 }, { 22434, 10, -4 }, { 69112, 10, -4 }, { 16373, 10, -4 }, { 65915, 10, -4 }, { -1553, 10, -4 }, { 24129, 10, -4 }, { 32956, 10, -4 }, { 40938, 10, -4 }, { 50026, 10, -4 }, { 38392, 10, -4 }, { 55701, 10, -4 }, { -25492, 10, -4 }, { -17919, 10, -4 }, { -49407, 10, -4 }, { -41548, 10, -4 }, { -82556, 10, -4 }, { -83399, 10, -4 }, { -89467, 10, -4 }, { -73619, 10, -4 }, { -74448, 10, -4 } }, y { { -428, 10, -3 }, { 521, 10, -3 }, { -8933, 10, -4 }, { 8448, 10, -4 }, { -12532, 10, -4 }, { 35282, 10, -4 }, { -11558, 10, -4 }, { 28207, 10, -4 }, { -13015, 10, -4 }, { 1002, 10, -4 }, { 14036, 10, -4 }, { -4403, 10, -4 }, { -9062, 10, -4 }, { 2683, 10, -3 }, { -6189, 10, -4 }, { 14795, 10, -4 }, { -8976, 10, -4 }, { -21685, 10, -4 }, { -14637, 10, -4 }, { -25573, 10, -4 }, { 32263, 10, -4 }, { -2924, 10, -4 }, { -12025, 10, -4 }, { -2198, 10, -3 }, { 492, 10, -4 }, { -19444, 10, -4 }, { 3026, 10, -4 }, { -6941, 10, -4 }, { -4304, 10, -4 }, { 12267, 10, -4 }, { 26603, 10, -4 }, { 3342, 10, -4 }, { -27806, 10, -4 }, { 45216, 10, -4 }, { -11234, 10, -4 }, { 32728, 10, -4 }, { -16753, 10, -4 }, { -3521, 10, -3 }, { 39335, 10, -4 }, { 24401, 10, -4 }, { 37507, 10, -4 }, { -11891, 10, -4 }, { 1044, 10, -4 }, { 4559, 10, -4 }, { -31823, 10, -4 }, { 8516, 10, -4 }, { -27348, 10, -4 }, { 12903, 10, -4 }, { 11366, 10, -4 }, { 5675, 10, -4 }, { 29857, 10, -4 }, { 33282, 10, -4 }, { 27683, 10, -4 } }, z { { -322, 10, -3 }, { 22235, 10, -4 }, { 18034, 10, -4 }, { -4238, 10, -4 }, { 3114, 10, -4 }, { 8492, 10, -4 }, { -9613, 10, -4 }, { 18984, 10, -4 }, { 3767, 10, -4 }, { -614, 10, -3 }, { 1438, 10, -4 }, { -5641, 10, -4 }, { -2213, 10, -4 }, { -1926, 10, -4 }, { -15026, 10, -4 }, { 15503, 10, -4 }, { 7072, 10, -4 }, { 2005, 10, -4 }, { 659, 10, -4 }, { 3975, 10, -4 }, { -14922, 10, -4 }, { -2952, 10, -3 }, { 467, 10, -4 }, { 4269, 10, -4 }, { -3518, 10, -4 }, { 4087, 10, -4 }, { -3699, 10, -4 }, { 103, 10, -4 }, { -86, 10, -4 }, { -4836, 10, -4 }, { -9608, 10, -4 }, { -16622, 10, -4 }, { 3557, 10, -4 }, { 7437, 10, -4 }, { -1408, 10, -3 }, { 27614, 10, -4 }, { 9564, 10, -4 }, { 738, 10, -3 }, { -19006, 10, -4 }, { -22362, 10, -4 }, { -13595, 10, -4 }, { -35506, 10, -4 }, { -32554, 10, -4 }, { -32033, 10, -4 }, { 7424, 10, -4 }, { -6545, 10, -4 }, { 7086, 10, -4 }, { -6869, 10, -4 }, { 5132, 10, -4 }, { -11799, 10, -4 }, { -10183, 10, -4 }, { -2835, 10, -4 }, { -19489, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002CBDDC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814382, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 64138, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10763959 59 18411136922726418397", "11089746 13 18343014498216544943", "11421498 54 14924213894685967604", "11456790 92 18187362074094419779", "11578080 2 17899708035762936100", "11720765 8 18130797767571910972", "12166972 35 17989490727359942330", "12596602 18 15285365028821793687", "12664476 115 18335420146071626677", "13150687 139 10807075146054402130", "13782708 43 18198911486278742043", "13944108 23 18263927627273193237", "14170010 4 17989485238576289010", "15064981 194 18343311375515528625", "15183329 4 18412267203462999113", "15198563 99 18127993931554438268", "15238133 3 18261108573980517514", "15537594 2 12179843926971236515", "18335252 114 18342449297610356119", "18365409 1 17199133022946429065", "21033648 29 18334851775098987161", "21133410 127 17973715076766260565", "21623969 137 8142083174328137577", "221357 26 18272938206324109741", "22224240 67 11602829037966365558", "23559900 14 18413666924620294787", "24893992 56 18408321074033337579", "249057 3 17846498140782971079", "2838139 119 18410567393416038151", "3004659 81 18410575101853712193", "3178227 256 18409739464500904507", "340366 18 17703513293625901406", "3411729 13 18196929097289622320", "350125 39 18334856104352129541", "5104073 3 18264773332251428851", "513532 50 16343145869692642184", "54076057 255 17822301188269100980", "57724786 102 18115302413919090445", "6081469 158 17846782876393973118", "6086070 43 18342171172587115675", "633830 44 18266168603584819039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58869, 10, -2 }, { 1788, 10, -2 }, { 329, 10, -2 }, { 16, 10, -1 }, { 3419, 10, -2 }, { 267, 10, -2 }, { 19, 10, -2 }, { 388, 10, -2 }, { 563, 10, -2 }, { -4, 10, -1 }, { -41, 10, -2 }, { -296, 10, -2 }, { 64, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1296634, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3203, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 25, 51, 70, 36, 35, 73, 42, 38, 61, 52, 2, 18, 45, 16, 50, 7, 21, 6, 62, 48, 11, 55, 41, 17, 30, 60, 68, 64, 57, 4, 49, 53, 46, 22, 54, 63, 8, 10, 32, 71, 23, 59, 43, 31, 58, 47, 15, 20, 37, 9, 69, 5, 34, 39, 56, 26, 72, 66, 27, 28, 40, 12, 29, 33, 13, 44, 3, 19, 67, 14, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.28", "10 0.46", "11 -0.12", "12 -0.12", "13 -0.04", "14 -0.04", "15 -0.04", "16 0.62", "17 0.62", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 0.14", "22 0.14", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 0.63", "3 -0.57", "30 0.28", "33 0.15", "34 0.4", "35 0.4", "36 0.37", "37 0.37", "38 0.15", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 13 18 19 20 rings", "5 6 8 11 14 16 rings", "5 7 9 12 15 17 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }