PC-Compounds ::= { { id { id cid 151152 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, o, o, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 6, 14, 7, 15, 8, 16, 9, 17, 9, 7, 8, 10, 9, 11, 12, 13 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 9, below 11, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { -4609, 10, -4 }, { 1046, 10, -4 }, { -27087, 10, -4 }, { 18492, 10, -4 }, { 24982, 10, -4 }, { -8156, 10, -4 }, { 1824, 10, -4 }, { -22714, 10, -4 }, { 16222, 10, -4 }, { -7335, 10, -4 }, { -633, 10, -4 }, { -29236, 10, -4 }, { -24104, 10, -4 }, { -10678, 10, -4 }, { 6414, 10, -4 }, { -25886, 10, -4 }, { 27836, 10, -4 } }, y { { 6382, 10, -4 }, { 13723, 10, -4 }, { -7238, 10, -4 }, { -15508, 10, -4 }, { 6056, 10, -4 }, { -1921, 10, -4 }, { 73, 10, -4 }, { 922, 10, -4 }, { -2489, 10, -4 }, { -12323, 10, -4 }, { -6197, 10, -4 }, { -857, 10, -4 }, { 11415, 10, -4 }, { 4315, 10, -4 }, { 14678, 10, -4 }, { -16505, 10, -4 }, { -17094, 10, -4 } }, z { { -16915, 10, -4 }, { 9687, 10, -4 }, { 8426, 10, -4 }, { -148, 10, -3 }, { 1236, 10, -4 }, { -5861, 10, -4 }, { 5621, 10, -4 }, { -2316, 10, -4 }, { 1601, 10, -4 }, { -9249, 10, -4 }, { 14256, 10, -4 }, { -1094, 10, -3 }, { 501, 10, -4 }, { -24226, 10, -4 }, { 17742, 10, -4 }, { 5739, 10, -4 }, { -4012, 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 "00024E7000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95024, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45748, 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 { "10857977 72 17313377989193666545", "12897270 3 17167858634400871151", "18185500 45 17202460334188636686", "24536 1 18194943172344879584", "29004967 10 18413103965781078530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 15587, 10, -2 }, { 33, 10, -1 }, { 11, 10, -1 }, { 108, 10, -2 }, { 48, 10, -2 }, { 2, 10, -2 }, { -37, 10, -2 }, { 57, 10, -2 }, { 52, 10, -2 }, { -45, 10, -2 }, { 18, 10, -2 }, { 42, 10, -2 }, { -13, 10, -2 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 294155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 961, 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 { 3, 9, 2, 7, 10, 18, 8, 16, 13, 14, 6, 12, 17, 4, 11, 5, 15, 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 { "13", "1 -0.68", "14 0.4", "15 0.4", "16 0.4", "17 0.5", "2 -0.68", "3 -0.68", "4 -0.65", "5 -0.57", "6 0.28", "7 0.34", "8 0.28", "9 0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 9 anion" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }