PC-Compounds ::= { { id { id cid 71201924 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 8, 11, 27, 18, 20, 5, 6, 7, 23, 6, 8, 24, 25, 26, 9, 10, 12, 28, 13, 29, 14, 15, 30, 16, 31, 16, 32, 17, 18, 33, 34, 35, 36, 19, 37, 38, 20, 39, 21, 22, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 6, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 15, bottom 14, below 30, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 749, 10, -3 }, { -1562, 10, -4 }, { -42362, 10, -4 }, { 23603, 10, -4 }, { 21831, 10, -4 }, { 29728, 10, -4 }, { 32414, 10, -4 }, { 8604, 10, -4 }, { 45414, 10, -4 }, { 27662, 10, -4 }, { -15312, 10, -4 }, { 53663, 10, -4 }, { 35911, 10, -4 }, { -24881, 10, -4 }, { -17657, 10, -4 }, { 48911, 10, -4 }, { -25208, 10, -4 }, { -33583, 10, -4 }, { -34103, 10, -4 }, { -42394, 10, -4 }, { -52073, 10, -4 }, { -46094, 10, -4 }, { 15075, 10, -4 }, { 27589, 10, -4 }, { 25335, 10, -4 }, { 40329, 10, -4 }, { 788, 10, -4 }, { 49328, 10, -4 }, { 17547, 10, -4 }, { -1699, 10, -3 }, { 63769, 10, -4 }, { 3221, 10, -3 }, { -15383, 10, -4 }, { -28068, 10, -4 }, { -1125, 10, -3 }, { 5533, 10, -3 }, { -18585, 10, -4 }, { -33816, 10, -4 }, { -34415, 10, -4 }, { -60953, 10, -4 }, { -556, 10, -2 }, { -37394, 10, -4 }, { -53511, 10, -4 }, { -42872, 10, -4 } }, y { { -35605, 10, -4 }, { -15942, 10, -4 }, { 1912, 10, -4 }, { -4731, 10, -4 }, { -17572, 10, -4 }, { -17405, 10, -4 }, { 5906, 10, -4 }, { -24035, 10, -4 }, { 7436, 10, -4 }, { 14332, 10, -4 }, { -20286, 10, -4 }, { 17393, 10, -4 }, { 24291, 10, -4 }, { -8688, 10, -4 }, { -27891, 10, -4 }, { 25821, 10, -4 }, { 1763, 10, -4 }, { -8146, 10, -4 }, { 12288, 10, -4 }, { 11893, 10, -4 }, { 23017, 10, -4 }, { 34247, 10, -4 }, { -1122, 10, -4 }, { -18992, 10, -4 }, { -21767, 10, -4 }, { -19417, 10, -4 }, { -6617, 10, -4 }, { 1177, 10, -4 }, { 13227, 10, -4 }, { -2742, 10, -3 }, { 18621, 10, -4 }, { 30856, 10, -4 }, { -21746, 10, -4 }, { -31202, 10, -4 }, { -36764, 10, -4 }, { 33583, 10, -4 }, { 1893, 10, -4 }, { -15985, 10, -4 }, { 20498, 10, -4 }, { 19072, 10, -4 }, { 27046, 10, -4 }, { 38701, 10, -4 }, { 42134, 10, -4 }, { 30547, 10, -4 } }, z { { -4922, 10, -4 }, { 3657, 10, -4 }, { -10023, 10, -4 }, { -8742, 10, -4 }, { -1181, 10, -4 }, { -1394, 10, -3 }, { -3156, 10, -4 }, { -1042, 10, -4 }, { -7973, 10, -4 }, { 6892, 10, -4 }, { 4617, 10, -4 }, { -2743, 10, -4 }, { 12123, 10, -4 }, { 2882, 10, -4 }, { 17653, 10, -4 }, { 7305, 10, -4 }, { 12048, 10, -4 }, { -7886, 10, -4 }, { 10192, 10, -4 }, { -904, 10, -4 }, { -3214, 10, -4 }, { -11642, 10, -4 }, { -14465, 10, -4 }, { 792, 10, -3 }, { -22848, 10, -4 }, { -13001, 10, -4 }, { 6946, 10, -4 }, { -15938, 10, -4 }, { 10713, 10, -4 }, { -356, 10, -3 }, { -6526, 10, -4 }, { 19944, 10, -4 }, { 26437, 10, -4 }, { 18465, 10, -4 }, { 18194, 10, -4 }, { 11369, 10, -4 }, { 20657, 10, -4 }, { -15391, 10, -4 }, { 17274, 10, -4 }, { -8308, 10, -4 }, { 6357, 10, -4 }, { -6699, 10, -4 }, { -13246, 10, -4 }, { -21435, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E748400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 48582, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30446, 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 { "10498660 4 18341898493217974569", "10675989 125 18123466081697773481", "11211813 74 18118675527944654477", "11370993 70 18341331192641997920", "12107183 9 18260814991965675650", "12403259 415 18336842934506076243", "12549972 3 17606142617996689939", "12769317 202 18272646823032089448", "13103583 49 15864068814720922616", "133061 13 17625796629151894592", "13402501 40 18341049708996627664", "13965767 371 17749381525533086526", "14178342 30 17895484742164338066", "14251764 30 10954006019656876600", "14251764 38 18265052620720474556", "14347329 18 18261685873667744220", "14468879 13 18260836990265822265", "14848178 96 18413390921215543832", "14932701 244 18195511800757179255", "14957384 54 18192984036314546856", "17093844 170 18409448060024113076", "1768 210 18268691935747718005", "17780758 139 12180106701401844958", "17980427 26 18189879942727251151", "18608769 82 18267589177424891603", "19752476 56 18341048514942387104", "21033648 29 18040726822637513381", "21049683 118 17531807944784535603", "21095088 737 18272370918749274347", "21279426 13 18271542939876374334", "21388113 180 18262513693837955029", "21401589 2 18334020510069885507", "21591340 35 18116712898300697248", "22122407 14 17764890004653820953", "22393880 68 18201720660707799924", "22749437 52 18339647848824338344", "22950370 63 8862670131045304146", "23559900 14 18199465463544055890", "2838139 119 18340762723845278070", "312425 83 17917712353493642519", "3246875 12 18334861628386876129", "325973 47 18195807585821952401", "341906 21 18188490310637543954", "376196 1 18409446951526827355", "474 4 18340485577984981955", "508706 21 18336547225933893661", "5312510 48 18123187905793834001", "5486654 36 11386905784709499222", "56616090 13 18337953385985124399", "5895379 119 17558555699285840178", "6328613 192 18263933301663709908", "7097593 13 11602836704293266627", "7288768 16 18040997341268534275", "7808743 9 18041855007387791084", "7970288 3 9871749091673620837", "9981440 41 18337950189886385443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43692, 10, -2 }, { 1217, 10, -2 }, { 413, 10, -2 }, { 131, 10, -2 }, { 12, 10, -2 }, { 37, 10, -2 }, { -17, 10, -2 }, { -1304, 10, -2 }, { 18, 10, -1 }, { -77, 10, -2 }, { -13, 10, -2 }, { -23, 10, -2 }, { 7, 10, -2 }, { 259, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 924451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2448, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 52, 11, 50, 58, 33, 18, 67, 12, 39, 24, 64, 54, 66, 8, 26, 17, 22, 44, 37, 41, 45, 51, 20, 53, 56, 3, 43, 9, 57, 25, 61, 4, 55, 30, 28, 40, 59, 27, 10, 49, 62, 14, 2, 7, 60, 46, 36, 19, 31, 65, 32, 16, 35, 13, 6, 47, 48, 34, 29, 63, 38, 15, 21, 42, 5, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.57", "10 -0.15", "11 0.44", "12 -0.15", "13 -0.15", "14 -0.14", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.73", "20 0.17", "21 0.14", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "27 0.37", "28 0.15", "29 0.15", "3 -0.62", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.07", "5 -0.1", "6 -0.2", "7 -0.03", "8 0.63", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "6 3 14 17 18 19 20 rings", "6 7 9 10 12 13 16 rings" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }