PC-Compounds ::= { { id { id cid 3109741 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 10, 11, 10, 11, 17, 9, 18, 24, 6, 7, 8, 9, 13, 10, 12, 11, 14, 15, 15, 19, 16, 20, 16, 21, 22, 23, 25, 26, 27, 28, 29, 30 }, order { double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { 18955, 10, -4 }, { 32629, 10, -4 }, { 26387, 10, -4 }, { -37843, 10, -4 }, { -401, 10, -4 }, { -13951, 10, -4 }, { 2491, 10, -4 }, { 9698, 10, -4 }, { -24156, 10, -4 }, { 16559, 10, -4 }, { 23915, 10, -4 }, { -781, 10, -3 }, { -16988, 10, -4 }, { 6501, 10, -4 }, { -21095, 10, -4 }, { -6822, 10, -4 }, { 40316, 10, -4 }, { -48385, 10, -4 }, { -5683, 10, -4 }, { -27141, 10, -4 }, { 14237, 10, -4 }, { -2868, 10, -3 }, { -929, 10, -3 }, { -40432, 10, -4 }, { 43891, 10, -4 }, { 46538, 10, -4 }, { 4121, 10, -3 }, { -58034, 10, -4 }, { -48201, 10, -4 }, { -48129, 10, -4 } }, y { { -28029, 10, -4 }, { 16588, 10, -4 }, { -5915, 10, -4 }, { 507, 10, -4 }, { 2315, 10, -4 }, { 6479, 10, -4 }, { -11402, 10, -4 }, { 12038, 10, -4 }, { -3147, 10, -4 }, { -1598, 10, -3 }, { 7929, 10, -4 }, { -20891, 10, -4 }, { 20176, 10, -4 }, { 25676, 10, -4 }, { -16738, 10, -4 }, { 29701, 10, -4 }, { -102, 10, -2 }, { -9107, 10, -4 }, { -31547, 10, -4 }, { 24004, 10, -4 }, { 33308, 10, -4 }, { -24504, 10, -4 }, { 40279, 10, -4 }, { 10269, 10, -4 }, { -11707, 10, -4 }, { -2631, 10, -4 }, { -19628, 10, -4 }, { -3924, 10, -4 }, { -15383, 10, -4 }, { -15419, 10, -4 } }, z { { 514, 10, -4 }, { 467, 10, -4 }, { -195, 10, -4 }, { -91, 10, -4 }, { 2, 10, -3 }, { -29, 10, -4 }, { 7, 10, -3 }, { 46, 10, -4 }, { -38, 10, -4 }, { 127, 10, -4 }, { 96, 10, -4 }, { 68, 10, -4 }, { -58, 10, -4 }, { 24, 10, -4 }, { 11, 10, -4 }, { -29, 10, -4 }, { -887, 10, -4 }, { -115, 10, -4 }, { 101, 10, -4 }, { -96, 10, -4 }, { 39, 10, -4 }, { 7, 10, -4 }, { -5, 10, -3 }, { -141, 10, -4 }, { 9346, 10, -4 }, { -5747, 10, -4 }, { -6363, 10, -4 }, { -165, 10, -4 }, { 8859, 10, -4 }, { -9062, 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 "002F736D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 654644, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35596, 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 { "10411042 1 18194402178191351275", "10967382 1 18338797921930089955", "11132069 177 18339917212061618848", "11471102 20 18338231665231743455", "11680986 33 18194123138565748267", "12553582 1 18411410717953801399", "13140716 1 18122902306977976457", "13862211 1 18410569595837806115", "14790565 3 17976834403437146061", "15042514 8 17256242644782804578", "15196674 1 18410856564272496901", "15536298 74 18343584074655462386", "16945 1 18410854360685112306", "193761 8 18122343467292257352", "19591789 44 18411139117138429231", "20510252 161 18198902517958773048", "20588541 1 18335701706055860141", "20739085 24 18193586422626271777", "20905425 154 18197218053291916126", "21029758 11 18412539903789985853", "21267235 1 18411146826467750903", "21501502 16 18194124018812465192", "2334 1 17906172111139212362", "23402539 116 18343011169173727015", "23463225 33 18409166644712181676", "23559900 14 18126009497723470124", "2748010 2 18266455408457415501", "2871803 45 18408884018620834902", "335352 9 18410855434411138463", "34934 24 18339918345753643197", "350125 39 18338802208518889760", "5104073 3 18410856564314650433", "537710 114 18336552706523043149", "54173680 148 17689997834361420571", "7364860 26 18268992162150267585", "7832392 63 18269552908875266791", "8809292 202 18260552250702782458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34873, 10, -2 }, { 602, 10, -2 }, { 313, 10, -2 }, { 6, 10, -1 }, { 238, 10, -2 }, { 99, 10, -2 }, { 0, 10, 0 }, { -216, 10, -2 }, { 8, 10, -2 }, { -59, 10, -2 }, { -2, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78093, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1851, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.54", "11 0.54", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.3", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "3 -0.42", "4 -0.87", "7 0.09", "8 0.09", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "6 3 5 7 8 10 11 rings", "6 5 6 7 9 12 15 rings", "6 5 6 8 13 14 16 rings" } } }, count { heavy-atom 18, 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 3 } } }