PC-Compounds ::= { { id { id cid 7762 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 7, 7, 7, 8, 8, 8 }, aid2 { 6, 7, 6, 4, 5, 9, 10, 6, 11, 12, 13, 14, 15, 8, 16, 17, 18, 19, 20 }, order { single, single, double, 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, 18, 19, 20 }, conformers { { x { { 11836, 10, -4 }, { 433, 10, -4 }, { -24535, 10, -4 }, { -11564, 10, -4 }, { -36728, 10, -4 }, { 637, 10, -4 }, { 24286, 10, -4 }, { 35636, 10, -4 }, { -24891, 10, -4 }, { -24876, 10, -4 }, { -11229, 10, -4 }, { -11078, 10, -4 }, { -45899, 10, -4 }, { -36837, 10, -4 }, { -36861, 10, -4 }, { 2492, 10, -3 }, { 24898, 10, -4 }, { 45325, 10, -4 }, { 35032, 10, -4 }, { 35053, 10, -4 } }, y { { 4465, 10, -4 }, { -15592, 10, -4 }, { -2484, 10, -4 }, { 5565, 10, -4 }, { 6585, 10, -4 }, { -3361, 10, -4 }, { -2597, 10, -4 }, { 7419, 10, -4 }, { -8744, 10, -4 }, { -9283, 10, -4 }, { 11796, 10, -4 }, { 12028, 10, -4 }, { 614, 10, -4 }, { 12701, 10, -4 }, { 13279, 10, -4 }, { -8877, 10, -4 }, { -8919, 10, -4 }, { 235, 10, -3 }, { 13895, 10, -4 }, { 13936, 10, -4 } }, z { { 4, 10, -4 }, { 64, 10, -4 }, { -207, 10, -4 }, { 2, 10, -3 }, { 108, 10, -4 }, { 36, 10, -4 }, { 6, 10, -4 }, { -31, 10, -4 }, { -9204, 10, -4 }, { 8391, 10, -4 }, { 9028, 10, -4 }, { -8816, 10, -4 }, { -73, 10, -4 }, { 9186, 10, -4 }, { -8552, 10, -4 }, { 8962, 10, -4 }, { -8923, 10, -4 }, { -31, 10, -4 }, { -884, 10, -3 }, { 875, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001E5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 6792, 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 { 10148, 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 { "10219947 1 18113338591715076405", "11062470 55 17385724686212693149", "14325111 11 18410573989451725670", "14390081 3 18341892965858776089", "21293036 1 18202562899399461541", "23235685 24 18410570690927411329", "5460574 1 9295289443176019044" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1529, 10, -1 }, { 603, 10, -2 }, { 105, 10, -2 }, { 59, 10, -2 }, { 2, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { -2, 10, 0 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -1, 10, -2 }, { -1, 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 { 273773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 997, 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 { 1, 13, 32, 28, 11, 18, 20, 21, 16, 12, 31, 17, 24, 8, 22, 10, 23, 9, 15, 7, 29, 26, 27, 5, 14, 25, 4, 6, 2, 30, 19, 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 { "5", "1 -0.43", "2 -0.57", "4 0.06", "6 0.66", "7 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 { 4, 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 { "2", "1 2 acceptor", "1 5 hydrophobe" } } }, count { heavy-atom 8, 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 } } }