PC-Compounds ::= { { id { id cid 3712 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 8, 20, 5, 6, 13, 4, 5, 7, 6, 8, 9, 12, 10, 14, 15, 16, 11, 17, 11, 18, 19 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 30613, 10, -4 }, { 965, 10, -4 }, { -34, 10, -4 }, { 13526, 10, -4 }, { -7707, 10, -4 }, { 13818, 10, -4 }, { -6538, 10, -4 }, { 25258, 10, -4 }, { -21613, 10, -4 }, { -20443, 10, -4 }, { -27845, 10, -4 }, { 22002, 10, -4 }, { -1771, 10, -4 }, { -919, 10, -4 }, { 33158, 10, -4 }, { 22741, 10, -4 }, { -27385, 10, -4 }, { -25513, 10, -4 }, { -38636, 10, -4 }, { 23917, 10, -4 } }, y { { -11194, 10, -4 }, { 19757, 10, -4 }, { -2419, 10, -4 }, { 1756, 10, -4 }, { 9065, 10, -4 }, { 1544, 10, -3 }, { -14905, 10, -4 }, { -6936, 10, -4 }, { 8685, 10, -4 }, { -15438, 10, -4 }, { -3812, 10, -4 }, { 22503, 10, -4 }, { 29396, 10, -4 }, { -24066, 10, -4 }, { -156, 10, -3 }, { -15802, 10, -4 }, { 17729, 10, -4 }, { -2504, 10, -3 }, { -4456, 10, -4 }, { -1679, 10, -3 } }, z { { -7734, 10, -4 }, { -737, 10, -4 }, { 1484, 10, -4 }, { 2561, 10, -4 }, { -583, 10, -4 }, { 1157, 10, -4 }, { 2069, 10, -4 }, { 4792, 10, -4 }, { -21, 10, -2 }, { 572, 10, -4 }, { -148, 10, -3 }, { 1328, 10, -4 }, { -2058, 10, -4 }, { 3648, 10, -4 }, { 10139, 10, -4 }, { 107, 10, -2 }, { -3698, 10, -4 }, { 1012, 10, -4 }, { -262, 10, -3 }, { -12031, 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 "00000E8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 165189, 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 { 30537, 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 { "11206711 2 18261663775643807181", "12032990 46 18409735066754826395", "12423570 1 11569611124816407553", "12524768 44 18265610068709629995", "14128692 85 18408890654508895932", "14911166 2 18336820897276456365", "161256 15 18264770037415094717", "16945 1 18336256834710266265", "17990270 104 18267019638284593746", "19973954 147 18265331883851954401", "20201158 50 18342173345513506710", "20645477 70 18122334946758403927", "21040471 1 18264201594472879897", "21501502 16 18338516472807676565", "23552423 10 18115587187367049198", "23559900 14 18268988679928971958", "241688 4 18408037411979432393", "2748010 2 18336538425746117349", "369184 2 15554439691360548683", "5084963 1 18272083920359939331", "7364860 26 18198624539170233336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21552, 10, -2 }, { 389, 10, -2 }, { 185, 10, -2 }, { 68, 10, -2 }, { 64, 10, -2 }, { 28, 10, -2 }, { -2, 10, -2 }, { -13, 10, -1 }, { -38, 10, -2 }, { 6, 10, -2 }, { -3, 10, -2 }, { 17, 10, -2 }, { -8, 10, -2 }, { 23, 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 { 470586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "10 -0.15", "11 -0.15", "12 0.15", "13 0.27", "14 0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.03", "20 0.4", "4 -0.18", "5 -0.15", "6 -0.3", "7 -0.15", "8 0.46", "9 -0.15" } }, { 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 { 1, 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 acceptor", "1 1 donor", "1 2 cation", "1 2 donor", "5 2 3 4 5 6 rings", "6 3 5 7 9 10 11 rings" } } }, count { heavy-atom 11, 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 } } }