PC-Compounds ::= { { id { id cid 19920780 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 2, 3, 4, 7, 34, 6, 7, 10, 11, 12, 8, 9, 13, 11, 14, 15, 19, 20, 21, 16, 22, 23, 17, 24, 18, 25, 26, 27, 28, 29, 30, 31, 18, 32, 33 }, order { single, double, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -2081, 10, -4 }, { 10326, 10, -4 }, { -14367, 10, -4 }, { 416, 10, -4 }, { -12761, 10, -4 }, { -12355, 10, -4 }, { -893, 10, -4 }, { 11553, 10, -4 }, { 11965, 10, -4 }, { -26053, 10, -4 }, { -8, 10, -3 }, { -24913, 10, -4 }, { 23597, 10, -4 }, { 24411, 10, -4 }, { -31202, 10, -4 }, { -29715, 10, -4 }, { 35873, 10, -4 }, { 3628, 10, -3 }, { -33628, 10, -4 }, { -26176, 10, -4 }, { 166, 10, -4 }, { -32953, 10, -4 }, { -23018, 10, -4 }, { 24459, 10, -4 }, { 24971, 10, -4 }, { -23501, 10, -4 }, { -39099, 10, -4 }, { -35675, 10, -4 }, { -222, 10, -2 }, { -38888, 10, -4 }, { -31806, 10, -4 }, { 45126, 10, -4 }, { 45839, 10, -4 }, { 11205, 10, -4 } }, y { { -2371, 10, -3 }, { -29644, 10, -4 }, { -27923, 10, -4 }, { -26466, 10, -4 }, { 1082, 10, -4 }, { 14913, 10, -4 }, { -6212, 10, -4 }, { 252, 10, -4 }, { 14315, 10, -4 }, { -5763, 10, -4 }, { 21499, 10, -4 }, { 22972, 10, -4 }, { -6933, 10, -4 }, { 2078, 10, -3 }, { -9908, 10, -4 }, { 27614, 10, -4 }, { -349, 10, -4 }, { 13481, 10, -4 }, { 745, 10, -4 }, { -13887, 10, -4 }, { 32325, 10, -4 }, { 17845, 10, -4 }, { 31886, 10, -4 }, { -17417, 10, -4 }, { 31584, 10, -4 }, { -13749, 10, -4 }, { -17424, 10, -4 }, { -1361, 10, -4 }, { 33934, 10, -4 }, { 33501, 10, -4 }, { 19222, 10, -4 }, { -5974, 10, -4 }, { 18609, 10, -4 }, { -39464, 10, -4 } }, z { { -2711, 10, -4 }, { 6043, 10, -4 }, { 3743, 10, -4 }, { -16721, 10, -4 }, { -82, 10, -4 }, { 1413, 10, -4 }, { -826, 10, -4 }, { -75, 10, -4 }, { 1449, 10, -4 }, { -864, 10, -4 }, { 2175, 10, -4 }, { 2243, 10, -4 }, { -806, 10, -4 }, { 2199, 10, -4 }, { 12872, 10, -4 }, { -11471, 10, -4 }, { -4, 10, -3 }, { 1461, 10, -4 }, { -5363, 10, -4 }, { -8205, 10, -4 }, { 3321, 10, -4 }, { 7575, 10, -4 }, { 8382, 10, -4 }, { -3226, 10, -4 }, { 3354, 10, -4 }, { 19631, 10, -4 }, { 11837, 10, -4 }, { 18063, 10, -4 }, { -16332, 10, -4 }, { -10445, 10, -4 }, { -18172, 10, -4 }, { -898, 10, -4 }, { 1988, 10, -4 }, { 5998, 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 "012FF78C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 625536, 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 { 40678, 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 { "10967382 1 17978509732860817440", "1100329 8 17758957017765104355", "11132069 177 18126565854241955624", "11680986 33 18122629344605230259", "12382932 28 18053387874860976896", "12553582 1 17545601618280390674", "12730499 353 18119243962017171149", "13132413 78 17403466658935745037", "13140716 1 17691405634620874848", "13380535 76 18193831553157135165", "13464514 151 17978228257868510141", "13897977 150 18194681471239759885", "14790565 3 15885475537652653097", "15042514 8 18193841676411123170", "15309172 13 18342185508807758315", "15490181 7 18412536635045534522", "16752209 62 18338504322371673864", "16945 1 18266738176340692368", "193761 8 18194403294892507883", "19591789 44 18411143532216934698", "20510252 161 18343586273663394368", "20645476 183 18114198431715493620", "20645477 70 17764859205179395349", "21160774 45 18266737063986263501", "21501502 16 18194114119287316299", "21524375 3 18412823573078104037", "22182313 1 18341906138539115526", "23184049 59 18196389219246036619", "2334 1 18412263943287805512", "23402539 116 18199178667012467303", "23419403 2 15654065099929057327", "23559900 14 18271531884852191390", "238 59 17395816944446325349", "25 1 18121209883889999645", "2748010 2 18411984637227342404", "34934 24 18049998097634500728", "350125 39 18409739486012715704", "352729 6 18339643330550755232", "559249 180 18335981979285675242", "6992083 37 17837787972802432123", "7364860 26 17909827630924881052", "81228 2 17836916072676116921", "8809292 202 18193841659573612594", "90525 40 18411136935242139484" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35667, 10, -2 }, { 507, 10, -2 }, { 369, 10, -2 }, { 93, 10, -2 }, { 163, 10, -2 }, { 121, 10, -2 }, { 15, 10, -2 }, { -238, 10, -2 }, { -39, 10, -2 }, { -14, 10, -1 }, { 47, 10, -2 }, { -5, 10, -1 }, { 25, 10, -2 }, { 79, 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 { 757346, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2007, 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 "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 { "20", "1 1.49", "10 0.14", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "17 -0.15", "18 -0.15", "2 -0.68", "21 0.15", "24 0.15", "25 0.15", "3 -0.65", "32 0.15", "33 0.15", "34 0.5", "4 -0.65", "5 -0.14", "6 -0.14", "7 -0.01" } }, { 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 { 3, 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 { "8", "1 15 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 8 9 11 rings", "6 8 9 13 14 17 18 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 1 } } }