PC-Compounds ::= { { id { id cid 21452044 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { f, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 12, 5, 12, 13, 5, 6, 7, 8, 10, 13, 9, 14, 11, 15, 11, 17, 12, 16, 18 }, order { single, single, double, triple, single, single, double, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2554, 10, -3 }, { 3072, 10, -4 }, { 16533, 10, -4 }, { -3965, 10, -4 }, { -6742, 10, -4 }, { 9456, 10, -4 }, { -14457, 10, -4 }, { -20077, 10, -4 }, { -27701, 10, -4 }, { 19591, 10, -4 }, { -30511, 10, -4 }, { 15894, 10, -4 }, { 13368, 10, -4 }, { -12622, 10, -4 }, { -22543, 10, -4 }, { 30086, 10, -4 }, { -35785, 10, -4 }, { -40816, 10, -4 } }, y { { 24211, 10, -4 }, { 19184, 10, -4 }, { -32864, 10, -4 }, { -3864, 10, -4 }, { 9966, 10, -4 }, { -7896, 10, -4 }, { -1321, 10, -3 }, { 13966, 10, -4 }, { -8929, 10, -4 }, { 158, 10, -3 }, { 4676, 10, -4 }, { 14877, 10, -4 }, { -21698, 10, -4 }, { -23925, 10, -4 }, { 24568, 10, -4 }, { -1179, 10, -4 }, { -16177, 10, -4 }, { 8106, 10, -4 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0147550C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 324979, 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 { 20329, 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 18411136982428647214", "10967382 1 18410575136287153959", "12524768 44 18334294249620597811", "13380535 76 18263637519185175699", "14648413 74 18336828589462682505", "16945 1 18410855434522005253", "17990270 104 18337950078343367891", "193761 8 18266741277080239749", "20645476 183 17680720520798287876", "20645477 70 18408876331526518215", "21040471 1 17978229688134700480", "21501502 16 18412261714510573485", "2334 1 18122342651264256384", "23463225 33 18334849550295553744", "23552423 10 18410577275344430255", "23559900 14 17188120194909367398", "241688 4 17762055437015215474", "2748010 2 18192999441708018526", "43471831 8 18264766730480245986", "528886 8 18194959879715056521", "54173680 148 17329147387102189794", "7364860 26 18341049631744796722", "81228 2 17259065091252059682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2503, 10, -1 }, { 381, 10, -2 }, { 29, 10, -1 }, { 6, 10, -1 }, { 17, 10, -1 }, { 62, 10, -2 }, { 0, 10, 0 }, { 18, 10, -2 }, { 0, 10, 0 }, { -235, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 2, 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 { 554201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1345, 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 { "17", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.5", "13 0.48", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.62", "3 -0.56", "5 0.31", "6 0.07", "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 { 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 4 5 6 10 12 rings", "6 4 5 7 8 9 11 rings" } } }, count { heavy-atom 13, 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 } } }