PC-Compounds ::= { { id { id cid 227 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 10, 17, 10, 5, 15, 16, 5, 6, 10, 7, 8, 11, 9, 12, 9, 13, 14 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 { { 22221, 10, -4 }, { 24694, 10, -4 }, { 2821, 10, -4 }, { 277, 10, -3 }, { -4129, 10, -4 }, { -4281, 10, -4 }, { -18078, 10, -4 }, { -18229, 10, -4 }, { -25128, 10, -4 }, { 17339, 10, -4 }, { 787, 10, -4 }, { -23581, 10, -4 }, { -23722, 10, -4 }, { -35989, 10, -4 }, { 12922, 10, -4 }, { -2366, 10, -4 }, { 32028, 10, -4 } }, y { { 14068, 10, -4 }, { -6411, 10, -4 }, { -22235, 10, -4 }, { 2091, 10, -4 }, { -9981, 10, -4 }, { 14081, 10, -4 }, { -10059, 10, -4 }, { 14001, 10, -4 }, { 1931, 10, -4 }, { 2514, 10, -4 }, { 2364, 10, -3 }, { -19393, 10, -4 }, { 23332, 10, -4 }, { 187, 10, -3 }, { -22475, 10, -4 }, { -30881, 10, -4 }, { 14275, 10, -4 } }, z { { -4801, 10, -4 }, { 4745, 10, -4 }, { -1869, 10, -4 }, { 333, 10, -4 }, { -797, 10, -4 }, { 1375, 10, -4 }, { -885, 10, -4 }, { 1287, 10, -4 }, { 157, 10, -4 }, { 454, 10, -4 }, { 2407, 10, -4 }, { -1758, 10, -4 }, { 2131, 10, -4 }, { 97, 10, -4 }, { -1935, 10, -4 }, { -2692, 10, -4 }, { -4685, 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 "000000E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 39829, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30503, 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 { "14325111 11 18410575080394745233", "16945 1 18338238137562744637", "18185500 45 17976820114148510606", "20871998 184 17985552388199303358", "21040471 1 18412824698348979512", "23552423 10 18335422335402303374", "241688 4 17185599014001974475", "2748010 2 18410856607011121437", "29004967 10 15647048287308590836", "369184 2 18413102879165038409", "5084963 1 18202283576190699840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18908, 10, -2 }, { 321, 10, -2 }, { 184, 10, -2 }, { 63, 10, -2 }, { 57, 10, -2 }, { 42, 10, -2 }, { 0, 10, 0 }, { -52, 10, -2 }, { -7, 10, -2 }, { -2, 10, -2 }, { 1, 10, -1 }, { 4, 10, -2 }, { -3, 10, -2 }, { -22, 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 { 398963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 106, 10, 0 } } } } }, 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, 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 { "17", "1 -0.65", "10 0.63", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.4", "16 0.4", "17 0.5", "2 -0.57", "3 -0.9", "4 0.09", "5 0.1", "6 -0.15", "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 { 1, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 10 anion", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 10, 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 } } }