PC-Compounds ::= { { id { id cid 33166 }, 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 }, element { o, 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, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 11 }, aid2 { 8, 11, 5, 9, 8, 10, 5, 6, 7, 12, 8, 13, 14, 15, 16, 17, 18, 10, 19, 20, 21, 22, 23 }, order { single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 9383, 10, -4 }, { -686, 10, -3 }, { 18809, 10, -4 }, { -17145, 10, -4 }, { -4715, 10, -4 }, { -25547, 10, -4 }, { -25552, 10, -4 }, { 767, 10, -3 }, { 4278, 10, -4 }, { 16886, 10, -4 }, { 22795, 10, -4 }, { -14286, 10, -4 }, { -29373, 10, -4 }, { -34136, 10, -4 }, { -19612, 10, -4 }, { -19623, 10, -4 }, { -34144, 10, -4 }, { -29375, 10, -4 }, { 274, 10, -3 }, { 25831, 10, -4 }, { 28108, 10, -4 }, { 28107, 10, -4 }, { 22455, 10, -4 } }, y { { -17476, 10, -4 }, { 14975, 10, -4 }, { 3674, 10, -4 }, { -6912, 10, -4 }, { 1791, 10, -4 }, { -4707, 10, -4 }, { -474, 10, -3 }, { -3915, 10, -4 }, { 22565, 10, -4 }, { 17014, 10, -4 }, { -22269, 10, -4 }, { -17501, 10, -4 }, { 5545, 10, -4 }, { -11502, 10, -4 }, { -6557, 10, -4 }, { -6617, 10, -4 }, { -11533, 10, -4 }, { 5512, 10, -4 }, { 33285, 10, -4 }, { 23119, 10, -4 }, { -19056, 10, -4 }, { -1905, 10, -3 }, { -33203, 10, -4 } }, z { { -4, 10, -4 }, { 7, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 8, 10, -4 }, { -12609, 10, -4 }, { 12601, 10, -4 }, { 6, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { -18, 10, -4 }, { -13181, 10, -4 }, { -1278, 10, -3 }, { -21631, 10, -4 }, { 21621, 10, -4 }, { 1275, 10, -3 }, { 132, 10, -2 }, { 1, 10, -4 }, { -6, 10, -4 }, { 9015, 10, -4 }, { -9025, 10, -4 }, { -1, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000818E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 315964, 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 { 15223, 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 18121491612047585093", "16945 1 18338799030063463236", "18185500 45 18272086144989520215", "193761 8 18266459802420248068", "20871998 184 17622727522588113406", "21040471 1 17617940669920416480", "23552423 10 18409735062095634980", "241688 4 18122058711087165936", "2748010 2 18267016159572028700", "29004967 10 18334581290743139945", "5084963 1 17840585130309563053", "81228 2 17761207713771804562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21054, 10, -2 }, { 34, 10, -1 }, { 235, 10, -2 }, { 9, 10, -1 }, { 135, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -114, 10, -2 }, { 0, 10, 0 }, { -194, 10, -2 }, { 0, 10, 0 }, { 8, 10, -1 }, { -11, 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 { 42597, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1244, 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, 6, 5, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.36", "10 0.16", "11 0.28", "19 0.15", "2 -0.62", "20 0.15", "3 -0.62", "4 0.14", "5 0.17", "8 0.39", "9 0.16" } }, { 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 { "3", "1 2 acceptor", "3 4 6 7 hydrophobe", "6 2 3 5 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 2 } } }