PC-Compounds ::= { { id { id cid 19463 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6 }, aid2 { 2, 17, 3, 4, 5, 7, 8, 6, 9, 10, 11, 12, 13, 14, 15, 16 }, order { single, single, 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 }, conformers { { x { { 1, 10, -4 }, { 0, 10, 0 }, { 12026, 10, -4 }, { -12027, 10, -4 }, { 24571, 10, -4 }, { -24571, 10, -4 }, { 12178, 10, -4 }, { 12271, 10, -4 }, { -12271, 10, -4 }, { -12179, 10, -4 }, { 25504, 10, -4 }, { 24669, 10, -4 }, { 33449, 10, -4 }, { -2467, 10, -3 }, { -25503, 10, -4 }, { -3345, 10, -3 }, { 1, 10, -4 } }, y { { -13224, 10, -4 }, { 281, 10, -4 }, { 6423, 10, -4 }, { 6422, 10, -4 }, { 49, 10, -4 }, { 49, 10, -4 }, { 17083, 10, -4 }, { 5729, 10, -4 }, { 5729, 10, -4 }, { 17082, 10, -4 }, { -10472, 10, -4 }, { 634, 10, -4 }, { 5285, 10, -4 }, { 634, 10, -4 }, { -10472, 10, -4 }, { 5285, 10, -4 }, { -1826, 10, -3 } }, z { { 2697, 10, -4 }, { -2664, 10, -4 }, { 2856, 10, -4 }, { 2856, 10, -4 }, { -2873, 10, -4 }, { -2873, 10, -4 }, { 279, 10, -4 }, { 13808, 10, -4 }, { 13808, 10, -4 }, { 28, 10, -3 }, { 12, 10, -4 }, { -13811, 10, -4 }, { 824, 10, -4 }, { -1381, 10, -3 }, { 11, 10, -4 }, { 825, 10, -4 }, { -5621, 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 "00004C0700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -44251, 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 { 5074, 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 { "16714656 1 18260832613335379516", "20096714 4 18411418423061638480", "21040471 1 18408038532944518026", "29004967 10 10519985988802121389", "5460574 1 8070029964892649700" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 11263, 10, -2 }, { 332, 10, -2 }, { 96, 10, -2 }, { 66, 10, -2 }, { 0, 10, 0 }, { 19, 10, -2 }, { 0, 10, 0 }, { -16, 10, -2 }, { -49, 10, -2 }, { 0, 10, 0 }, { 12, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 191375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 779, 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 "2012.02.08" }, value ivec { 1, 6, 7, 4, 3, 5, 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 { "5", "1 -0.3", "17 0.4", "2 -0.64", "3 0.27", "4 0.27" } }, { 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 { "1", "1 1 anion" } } }, count { heavy-atom 6, 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 } } }