PC-Compounds ::= { { id { id cid 6004 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 }, element { s, o, o, o, o, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 4, 5, 6, 13, 7, 8, 9, 10, 11, 12 }, order { single, single, double, double, 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 }, conformers { { x { { 9594, 10, -4 }, { -5806, 10, -4 }, { 18511, 10, -4 }, { 11428, 10, -4 }, { 1252, 10, -3 }, { -16603, 10, -4 }, { -29644, 10, -4 }, { -16, 10, -1 }, { -1598, 10, -3 }, { -38198, 10, -4 }, { -30267, 10, -4 }, { -30319, 10, -4 }, { 16009, 10, -4 } }, y { { 824, 10, -4 }, { -4686, 10, -4 }, { -12799, 10, -4 }, { 8169, 10, -4 }, { 7147, 10, -4 }, { 4513, 10, -4 }, { -3168, 10, -4 }, { 11314, 10, -4 }, { 10371, 10, -4 }, { 3634, 10, -4 }, { -10111, 10, -4 }, { -9186, 10, -4 }, { -19948, 10, -4 } }, z { { 86, 10, -4 }, { 328, 10, -4 }, { -916, 10, -4 }, { -12293, 10, -4 }, { 12815, 10, -4 }, { -193, 10, -4 }, { 173, 10, -4 }, { 8365, 10, -4 }, { -9422, 10, -4 }, { -21, 10, -3 }, { -8272, 10, -4 }, { 9296, 10, -4 }, { 5398, 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 "0000177400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -3978, 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 { 20356, 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 { "20096714 4 17241336891993273437", "21040471 1 18339361984438439399", "23552449 11 17418088810749322483", "24536 1 18114178661680141469", "29004967 10 17895202051911731882", "5084963 1 18335422335702743371", "5460574 1 9367348132752380323", "5943 1 15477545346072850252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12443, 10, -2 }, { 343, 10, -2 }, { 98, 10, -2 }, { 95, 10, -2 }, { 268, 10, -2 }, { 15, 10, -2 }, { 4, 10, -2 }, { 52, 10, -2 }, { 2, 10, -2 }, { -42, 10, -2 }, { -5, 10, -2 }, { -46, 10, -2 }, { -28, 10, -2 }, { 3, 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 { 212872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 838, 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, 3, 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 { "7", "1 1.67", "13 0.5", "2 -0.46", "3 -0.68", "4 -0.65", "5 -0.65", "6 0.28" } }, { 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 { "4", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 1 3 4 5 anion" } } }, count { heavy-atom 7, 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 } } }