PC-Compounds ::= { { id { id cid 14296 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 3, 5, 4, 6, 4, 7, 8, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, order { double, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -1, 10, -4 }, { 1, 10, -4 }, { 11434, 10, -4 }, { 11434, 10, -4 }, { -11435, 10, -4 }, { -11434, 10, -4 }, { 24153, 10, -4 }, { 24152, 10, -4 }, { -24153, 10, -4 }, { -24152, 10, -4 }, { 22128, 10, -4 }, { 30071, 10, -4 }, { 30062, 10, -4 }, { 3006, 10, -3 }, { 30071, 10, -4 }, { 22126, 10, -4 }, { -30054, 10, -4 }, { -2213, 10, -3 }, { -3008, 10, -3 }, { -22126, 10, -4 }, { -30071, 10, -4 }, { -30061, 10, -4 } }, y { { 14024, 10, -4 }, { -14023, 10, -4 }, { 6888, 10, -4 }, { -6888, 10, -4 }, { 6888, 10, -4 }, { -6887, 10, -4 }, { 14661, 10, -4 }, { -14662, 10, -4 }, { 14659, 10, -4 }, { -14661, 10, -4 }, { 25427, 10, -4 }, { 12423, 10, -4 }, { 12432, 10, -4 }, { -12427, 10, -4 }, { -1243, 10, -3 }, { -25428, 10, -4 }, { 12429, 10, -4 }, { 25425, 10, -4 }, { 12422, 10, -4 }, { -25428, 10, -4 }, { -12426, 10, -4 }, { -1243, 10, -3 } }, z { { 5, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -8, 10, -4 }, { -12, 10, -4 }, { 5, 10, -4 }, { 8, 10, -4 }, { 8932, 10, -4 }, { -8937, 10, -4 }, { -8945, 10, -4 }, { 8923, 10, -4 }, { -9, 10, -4 }, { -8956, 10, -4 }, { -4, 10, -4 }, { 8913, 10, -4 }, { 1, 10, -4 }, { -8926, 10, -4 }, { 8943, 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 "000037D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 240071, 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 { 15227, 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 { "12897270 3 18266740379437050989", "13380535 21 18338531788571519716", "16945 1 18410575084663078918", "193761 8 15744724871566871630", "19973954 147 18410573985151477124", "21040471 1 18410573976588156640", "21501502 16 18410856563940031621", "23402655 69 18341033204349354615", "23552423 10 18333453148837066326", "241688 4 18335701611287037528", "2748010 2 18410855460128161959", "29004967 10 18118407477789797307", "5084963 1 18272933821051847675", "68250623 7 18410860957686515043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19583, 10, -2 }, { 36, 10, -1 }, { 202, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 399561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1148, 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 "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 { "10", "1 -0.62", "10 0.14", "2 -0.62", "3 0.17", "4 0.17", "5 0.17", "6 0.17", "7 0.14", "8 0.14", "9 0.14" } }, { 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 { "3", "1 1 acceptor", "1 2 acceptor", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 10, 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 } } }