PC-Compounds ::= { { id { id cid 377412 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 11, 17, 6, 14, 25, 7, 17, 28, 7, 10, 11, 9, 10, 12, 11, 13, 15, 26, 16, 27, 18, 29, 30, 16, 31, 32, 19, 33, 34, 35, 20, 21, 22, 36, 23, 37, 24, 38, 24, 39, 40 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -29151, 10, -4 }, { -7494, 10, -4 }, { 14772, 10, -4 }, { -2247, 10, -4 }, { 9341, 10, -4 }, { -9357, 10, -4 }, { -4122, 10, -4 }, { -32644, 10, -4 }, { -27034, 10, -4 }, { -24125, 10, -4 }, { -1248, 10, -3 }, { -46511, 10, -4 }, { -35251, 10, -4 }, { 6196, 10, -4 }, { -54676, 10, -4 }, { -49053, 10, -4 }, { 17982, 10, -4 }, { 13036, 10, -4 }, { 32293, 10, -4 }, { 4195, 10, -3 }, { 35453, 10, -4 }, { 55384, 10, -4 }, { 48887, 10, -4 }, { 58852, 10, -4 }, { -6973, 10, -4 }, { -51146, 10, -4 }, { -31102, 10, -4 }, { 12877, 10, -4 }, { 214, 10, -4 }, { 14019, 10, -4 }, { -65424, 10, -4 }, { -55419, 10, -4 }, { 19248, 10, -4 }, { 5677, 10, -4 }, { 19437, 10, -4 }, { 39421, 10, -4 }, { 28015, 10, -4 }, { 63144, 10, -4 }, { 51594, 10, -4 }, { 6931, 10, -3 } }, y { { -24836, 10, -4 }, { 23089, 10, -4 }, { 5064, 10, -4 }, { -23956, 10, -4 }, { 1731, 10, -4 }, { -12312, 10, -4 }, { -161, 10, -4 }, { -1858, 10, -4 }, { 10656, 10, -4 }, { -13852, 10, -4 }, { 12096, 10, -4 }, { -3092, 10, -4 }, { 21965, 10, -4 }, { -29011, 10, -4 }, { 8187, 10, -4 }, { 20698, 10, -4 }, { 4237, 10, -4 }, { -41911, 10, -4 }, { 5787, 10, -4 }, { 2707, 10, -4 }, { 10252, 10, -4 }, { 416, 10, -3 }, { 11703, 10, -4 }, { 8656, 10, -4 }, { -31144, 10, -4 }, { -12737, 10, -4 }, { 31832, 10, -4 }, { 76, 10, -4 }, { -30895, 10, -4 }, { -21877, 10, -4 }, { 7209, 10, -4 }, { 29474, 10, -4 }, { -40328, 10, -4 }, { -4966, 10, -3 }, { -45648, 10, -4 }, { -858, 10, -4 }, { 13067, 10, -4 }, { 1779, 10, -4 }, { 15283, 10, -4 }, { 9802, 10, -4 } }, z { { 3956, 10, -4 }, { -5426, 10, -4 }, { 1849, 10, -3 }, { 114, 10, -3 }, { -3874, 10, -4 }, { 9, 10, -3 }, { -2253, 10, -4 }, { 828, 10, -4 }, { -1596, 10, -4 }, { 1787, 10, -4 }, { -3262, 10, -4 }, { 2388, 10, -4 }, { -2464, 10, -4 }, { -9342, 10, -4 }, { 1523, 10, -4 }, { -896, 10, -4 }, { 6659, 10, -4 }, { -5142, 10, -4 }, { 2966, 10, -4 }, { 12318, 10, -4 }, { -9696, 10, -4 }, { 8852, 10, -4 }, { -13162, 10, -4 }, { -3886, 10, -4 }, { 6579, 10, -4 }, { 4288, 10, -4 }, { -4347, 10, -4 }, { -13247, 10, -4 }, { -18333, 10, -4 }, { -12062, 10, -4 }, { 274, 10, -3 }, { -1567, 10, -4 }, { 3737, 10, -4 }, { -2745, 10, -4 }, { -13194, 10, -4 }, { 22258, 10, -4 }, { -17075, 10, -4 }, { 16069, 10, -4 }, { -23053, 10, -4 }, { -658, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0005C24400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 943356, 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 { 45695, 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 { "10366900 7 18131340900429982849", "10411042 1 17760652860254697179", "10906281 52 18188505600890344925", "11273773 42 17242191247784924828", "11963148 33 18336540633993525115", "12107183 9 17464801390599567720", "12236239 1 17676205792668098820", "12390115 104 18199760158994573761", "12596602 18 16950285130672100257", "12616971 3 17095516310349687416", "12788726 201 17610355100878422578", "12895836 83 18337960111983258772", "13140716 1 18194690500057114161", "13540713 4 18118413843764695143", "14341114 328 17603583032315330704", "14790565 3 18337678619294136812", "15042514 8 18193278731000809731", "1601671 61 18408603660483703864", "16752209 62 18268417096305211210", "17980427 23 17894918451126722477", "19784866 170 18409732846235271501", "20028762 73 18057603377174032167", "20554085 129 18058427864274430856", "21033648 29 18059281175755973744", "22182313 1 18269016261644730575", "23175994 123 17275110569321019896", "23366157 5 17972321719927154979", "23402539 116 18341325673456080948", "23559900 14 17981321192725705999", "23598288 3 17899429859047178734", "2748010 2 18191308166098561263", "3004659 81 18337111173358795370", "3298306 158 18273497866733846942", "3411729 13 18263643974452703291", "4093350 32 17202493199842829957", "5104073 3 18192440667444101977", "5265222 85 18268999868445002158", "5385378 56 18270690757454902219", "59755656 215 18340772529414130342", "9981440 41 18408326583769964587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 12, 10, 0 }, { 318, 10, -2 }, { 104, 10, -2 }, { 523, 10, -2 }, { 409, 10, -2 }, { -14, 10, -2 }, { -726, 10, -2 }, { -37, 10, -2 }, { -91, 10, -2 }, { 83, 10, -2 }, { 121, 10, -2 }, { -12, 10, -2 }, { 21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1023062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1, 4, 7, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.47", "11 0.47", "12 -0.15", "13 -0.15", "14 0.37", "15 -0.15", "16 -0.15", "17 0.54", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.37", "3 -0.57", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "5 -0.54", "6 0.11", "7 0.12", "8 0.09", "9 0.09" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 19 20 21 22 23 24 rings", "6 6 7 8 9 10 11 rings", "6 8 9 12 13 15 16 rings" } } }, count { heavy-atom 24, 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 19 } } }