PC-Compounds ::= { { id { id cid 54691503 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19 }, aid2 { 11, 30, 9, 4, 6, 9, 5, 8, 7, 12, 7, 14, 15, 11, 13, 10, 11, 18, 16, 20, 16, 21, 17, 22, 19, 23, 24, 19, 28, 25, 26, 27, 29 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 { { -39965, 10, -4 }, { -3238, 10, -4 }, { 982, 10, -4 }, { -3816, 10, -4 }, { 6843, 10, -4 }, { 14854, 10, -4 }, { 18713, 10, -4 }, { -17253, 10, -4 }, { -7733, 10, -4 }, { -22395, 10, -4 }, { -26697, 10, -4 }, { 404, 10, -3 }, { -19825, 10, -4 }, { 24388, 10, -4 }, { 32468, 10, -4 }, { -9339, 10, -4 }, { 37939, 10, -4 }, { -31914, 10, -4 }, { 41948, 10, -4 }, { 12036, 10, -4 }, { -3006, 10, -3 }, { 21503, 10, -4 }, { 35746, 10, -4 }, { -11593, 10, -4 }, { -34157, 10, -4 }, { -41292, 10, -4 }, { -27584, 10, -4 }, { 45438, 10, -4 }, { 52532, 10, -4 }, { -45577, 10, -4 } }, y { { -2162, 10, -4 }, { 2929, 10, -3 }, { 7, 10, -1 }, { -59, 10, -2 }, { -1472, 10, -3 }, { 6705, 10, -4 }, { -6791, 10, -4 }, { -9694, 10, -4 }, { 17946, 10, -4 }, { 14403, 10, -4 }, { 1576, 10, -4 }, { -28516, 10, -4 }, { -23448, 10, -4 }, { 17033, 10, -4 }, { -9971, 10, -4 }, { -32697, 10, -4 }, { 136, 10, -2 }, { 26055, 10, -4 }, { 292, 10, -4 }, { -35864, 10, -4 }, { -27118, 10, -4 }, { 27488, 10, -4 }, { -20332, 10, -4 }, { -43333, 10, -4 }, { 29095, 10, -4 }, { 23888, 10, -4 }, { 34662, 10, -4 }, { 21469, 10, -4 }, { -2168, 10, -4 }, { 5654, 10, -4 } }, z { { -6, 10, -4 }, { 6, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 10268, 10, -4 }, { -52, 10, -2 }, { -5217, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { 1193, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034286AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 522832, 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 { 30757, 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 { "10319926 262 18198318824384438280", "10411042 1 17401769017794916906", "10493431 412 18341903982613667841", "10608611 8 18269554000129022488", "10616163 171 18267026248735238526", "10967382 1 18410855455975768710", "1100329 8 18194967563606909801", "11132069 177 18339919428391441536", "11578080 2 16770974716929740539", "12173636 292 18411133662424202356", "12390115 104 18199768988903898376", "12553582 1 17689722278071209358", "13027679 85 17834960050407330943", "13140716 1 18337954493495694090", "13380535 76 18412543193413324222", "13583140 156 16950555584372222057", "138480 1 17185594616187837955", "14790565 3 18339373997652637049", "15042514 8 18264772240739112219", "15196674 1 18410855417289505476", "15309172 13 18339370647282091137", "15442244 35 18409162182837461586", "16945 1 18266740173320961542", "193761 8 17762056540864027655", "19591789 44 18410858728746246483", "20510252 161 18343585126928010897", "21029758 11 18052531364141254895", "21267235 1 18410020948214923922", "21524375 3 18334012748557877651", "2334 1 18338797921956483202", "23402539 116 18342729758500213047", "23557571 272 18127143081035849532", "23559900 14 18343584019886355020", "238 59 17250294364375339477", "2748010 2 18410859888250045542", "3091708 16 9125412689219435475", "335352 9 18122343480483147254", "34934 24 18337664347270208298", "350125 39 18337958861414195193", "352729 6 18411420579256507834", "43471831 8 18263924345522617979", "5104073 3 18409729517604268376", "54173680 148 18265615574926580586", "58807428 26 18265895761228129371", "69090 78 18411979182529004227", "7097593 13 18043509674062568146", "7364860 26 17835520423069307134", "81228 2 18119803861767475258", "8809292 202 18337674221363221962", "9709674 26 18343024419432756262" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 594, 10, -2 }, { 352, 10, -2 }, { 6, 10, -1 }, { 257, 10, -2 }, { 92, 10, -2 }, { 0, 10, 0 }, { -225, 10, -2 }, { 0, 10, 0 }, { -183, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 861626, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "25", "1 -0.53", "10 -0.12", "11 0.05", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 0.29", "30 0.45", "4 -0.15", "6 -0.15", "8 0.03", "9 0.56" } }, { 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 { 0, 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 { "6", "1 1 donor", "1 2 acceptor", "5 3 4 5 6 7 rings", "6 3 4 8 9 10 11 rings", "6 4 5 8 12 13 16 rings", "6 6 7 14 15 17 19 rings" } } }, count { heavy-atom 19, 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 } } }