PC-Compounds ::= { { id { id cid 52892806 }, 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 { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 7, 11, 10, 15, 14, 27, 15, 7, 12, 7, 10, 13, 9, 14, 17, 15, 28, 29, 16, 12, 18, 19, 20, 30, 22, 21, 31, 23, 32, 24, 33, 25, 34, 21, 35, 36, 26, 37, 26, 38, 25, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -7471, 10, -4 }, { -18305, 10, -4 }, { 16129, 10, -4 }, { -14758, 10, -4 }, { -3819, 10, -4 }, { -25879, 10, -4 }, { -12542, 10, -4 }, { 12174, 10, -4 }, { -1045, 10, -4 }, { -28355, 10, -4 }, { 7854, 10, -4 }, { 7931, 10, -4 }, { -36356, 10, -4 }, { 2013, 10, -3 }, { -11923, 10, -4 }, { -41308, 10, -4 }, { 16429, 10, -4 }, { 19004, 10, -4 }, { 19594, 10, -4 }, { -4931, 10, -3 }, { -51787, 10, -4 }, { 32342, 10, -4 }, { 28642, 10, -4 }, { 30417, 10, -4 }, { 3073, 10, -3 }, { 36599, 10, -4 }, { 24885, 10, -4 }, { -17, 10, -4 }, { -4392, 10, -4 }, { -34606, 10, -4 }, { -43318, 10, -4 }, { 10317, 10, -4 }, { 18834, 10, -4 }, { 19953, 10, -4 }, { -57468, 10, -4 }, { -61872, 10, -4 }, { 39039, 10, -4 }, { 31944, 10, -4 }, { 39162, 10, -4 }, { 397, 10, -2 }, { 46095, 10, -4 }, { 26113, 10, -4 }, { 3447, 10, -3 }, { 20132, 10, -4 } }, y { { -23126, 10, -4 }, { 11947, 10, -4 }, { 26816, 10, -4 }, { 21597, 10, -4 }, { -11868, 10, -4 }, { -8057, 10, -4 }, { -13585, 10, -4 }, { 20974, 10, -4 }, { 28205, 10, -4 }, { 4502, 10, -4 }, { -25346, 10, -4 }, { -18554, 10, -4 }, { -15443, 10, -4 }, { 20626, 10, -4 }, { 2054, 10, -3 }, { 9677, 10, -4 }, { 14586, 10, -4 }, { -32575, 10, -4 }, { -19033, 10, -4 }, { -10269, 10, -4 }, { 2292, 10, -4 }, { 13889, 10, -4 }, { 785, 10, -3 }, { -32886, 10, -4 }, { -2621, 10, -3 }, { 7501, 10, -4 }, { 2595, 10, -3 }, { 38017, 10, -4 }, { 30437, 10, -4 }, { -25245, 10, -4 }, { 19453, 10, -4 }, { 14741, 10, -4 }, { -37804, 10, -4 }, { -13834, 10, -4 }, { -16017, 10, -4 }, { 6321, 10, -4 }, { 13175, 10, -4 }, { 2851, 10, -4 }, { -38415, 10, -4 }, { -26549, 10, -4 }, { 2231, 10, -4 }, { 156, 10, -2 }, { 30875, 10, -4 }, { 31414, 10, -4 } }, z { { -12452, 10, -4 }, { -10325, 10, -4 }, { 14532, 10, -4 }, { 10668, 10, -4 }, { 10463, 10, -4 }, { 651, 10, -4 }, { 807, 10, -4 }, { -8379, 10, -4 }, { -8353, 10, -4 }, { -4887, 10, -4 }, { -4867, 10, -4 }, { 7355, 10, -4 }, { 615, 10, -3 }, { 3072, 10, -4 }, { -119, 10, -3 }, { -4926, 10, -4 }, { -20025, 10, -4 }, { -9405, 10, -4 }, { 15296, 10, -4 }, { 6112, 10, -4 }, { 574, 10, -4 }, { 2877, 10, -4 }, { -20221, 10, -4 }, { -1353, 10, -4 }, { 1084, 10, -3 }, { -877, 10, -3 }, { 25756, 10, -4 }, { -3555, 10, -4 }, { -18563, 10, -4 }, { 10525, 10, -4 }, { -9227, 10, -4 }, { -2901, 10, -3 }, { -18917, 10, -4 }, { 24829, 10, -4 }, { 10397, 10, -4 }, { 545, 10, -4 }, { 11376, 10, -4 }, { -2928, 10, -3 }, { -4685, 10, -4 }, { 16961, 10, -4 }, { -8928, 10, -4 }, { 29127, 10, -4 }, { 23795, 10, -4 }, { 3397, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327148600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 827507, 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 { 35595, 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 { "11578080 2 16733530634035223727", "11963148 33 17898855922805610283", "12156800 1 14904199669045572340", "12422481 6 18119215490282496192", "12592029 89 18189346826058811457", "12633257 1 17911778474080956280", "12741549 16 17557402307362291451", "13140716 1 18049445043238288969", "133893 2 17970937507822957773", "14955137 171 18342737369488697066", "16112460 7 18337972155630986531", "18336668 15 18117275853213671506", "19591789 44 17760658357680525403", "20600515 1 17469579833900302202", "20905425 154 18337116657177269606", "23419403 2 17900787545126569452", "23557571 272 17693937393287977518", "23559900 14 18114458973027098803", "2818148 4 18052566307651978411", "3298306 158 18334575802202197261", "460360 51 18190475874314319233", "484985 159 13892411133251418404", "513532 50 17775279482363721709", "5265222 85 18047483493858848884", "57091435 65 18410848871907098026", "6287921 2 18058160640025971335", "9925002 15 18056447716858468831" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53691, 10, -2 }, { 749, 10, -2 }, { 438, 10, -2 }, { 173, 10, -2 }, { 865, 10, -2 }, { 108, 10, -2 }, { 28, 10, -2 }, { 53, 10, -2 }, { 6, 10, -1 }, { -382, 10, -2 }, { 41, 10, -2 }, { -163, 10, -2 }, { -79, 10, -2 }, { 37, 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 { 1173963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 57, 31, 83, 23, 85, 79, 89, 74, 76, 54, 43, 62, 72, 35, 53, 36, 55, 5, 49, 52, 18, 25, 90, 65, 78, 21, 88, 86, 48, 3, 32, 39, 45, 19, 60, 70, 77, 67, 11, 44, 87, 20, 29, 75, 15, 58, 33, 64, 73, 22, 66, 28, 24, 61, 40, 68, 50, 41, 80, 42, 13, 34, 37, 2, 69, 4, 30, 10, 46, 27, 51, 16, 26, 6, 47, 7, 71, 38, 82, 8, 59, 81, 12, 9, 56, 84, 63, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.08", "11 0.04", "12 0.23", "13 -0.15", "14 0.08", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.57", "6 0.05", "7 0.33", "8 -0.14", "9 0.2" } }, { 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 { 6, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 7 11 12 rings", "6 11 12 18 19 24 25 rings", "6 6 10 13 16 20 21 rings", "6 8 14 17 22 23 26 rings" } } }, count { heavy-atom 27, 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 1 } } }