PC-Compounds ::= { { id { id cid 11101 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11 }, aid2 { 4, 4, 11, 5, 6, 7, 8, 11, 9, 12, 10, 13, 10, 14, 15, 16 }, order { single, double, double, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 16074, 10, -4 }, { 23363, 10, -4 }, { 13794, 10, -4 }, { 14019, 10, -4 }, { 617, 10, -4 }, { -2205, 10, -4 }, { -9786, 10, -4 }, { -1543, 10, -3 }, { -23012, 10, -4 }, { -25833, 10, -4 }, { 8399, 10, -4 }, { -8011, 10, -4 }, { -17759, 10, -4 }, { -31117, 10, -4 }, { -36131, 10, -4 }, { 11202, 10, -4 } }, y { { 22598, 10, -4 }, { 2082, 10, -4 }, { -2366, 10, -3 }, { 10307, 10, -4 }, { 5529, 10, -4 }, { -8051, 10, -4 }, { 14679, 10, -4 }, { -12484, 10, -4 }, { 10247, 10, -4 }, { -3334, 10, -4 }, { -17914, 10, -4 }, { 25339, 10, -4 }, { -23042, 10, -4 }, { 17367, 10, -4 }, { -6783, 10, -4 }, { -20137, 10, -4 } }, z { { -899, 10, -4 }, { 1908, 10, -4 }, { -5973, 10, -4 }, { 449, 10, -4 }, { 323, 10, -4 }, { 1789, 10, -4 }, { -1296, 10, -4 }, { 1635, 10, -4 }, { -1448, 10, -4 }, { 16, 10, -4 }, { 3497, 10, -4 }, { -2469, 10, -4 }, { 2767, 10, -4 }, { -2709, 10, -4 }, { -103, 10, -4 }, { 13937, 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 "00002B5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 428472, 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 { 25456, 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 { "1 1 18411980303557575718", "12423570 1 14008867844226201802", "12524768 44 18336544915552523307", "161256 15 18336837394261703207", "16945 1 18410856555561100121", "18185500 45 17543911209289170979", "193761 8 18338235964472894617", "20871998 184 17475525348327327542", "21040471 1 18050003595187468648", "23552423 10 18335423435082612807", "241688 4 17834113039595637705", "2748010 2 18121220045650103365", "5084963 1 18129946809236418393", "66348 1 17905045107462730473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20379, 10, -2 }, { 304, 10, -2 }, { 235, 10, -2 }, { 63, 10, -2 }, { 64, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { 9, 10, -2 }, { -112, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { 19, 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 { 431626, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1139, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.52", "10 -0.15", "11 0.42", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.06", "2 -0.52", "3 -0.57", "4 0.91", "5 0.13", "6 0.09", "7 -0.15", "8 -0.15", "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 { 2, 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 { "5", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "6 5 6 7 8 9 10 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 } } }