PC-Compounds ::= { { id { id cid 119036 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, element { n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 2, 5, 6, 3, 4, 11, 7, 12, 13, 8, 14, 15, 9, 16, 17, 10, 18, 19, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { -1, 10, -4 }, { 0, 10, 0 }, { -12539, 10, -4 }, { 12543, 10, -4 }, { -12044, 10, -4 }, { 12044, 10, -4 }, { -25312, 10, -4 }, { 25312, 10, -4 }, { -2479, 10, -3 }, { 24786, 10, -4 }, { -4, 10, -4 }, { -12303, 10, -4 }, { -12695, 10, -4 }, { 12701, 10, -4 }, { 12311, 10, -4 }, { -12305, 10, -4 }, { -11921, 10, -4 }, { 11919, 10, -4 }, { 12309, 10, -4 }, { -34026, 10, -4 }, { -2648, 10, -3 }, { 26476, 10, -4 }, { 34029, 10, -4 }, { -33566, 10, -4 }, { -25233, 10, -4 }, { 25221, 10, -4 }, { 33565, 10, -4 } }, y { { -6944, 10, -4 }, { 6893, 10, -4 }, { 14474, 10, -4 }, { 14476, 10, -4 }, { -14266, 10, -4 }, { -14268, 10, -4 }, { 7115, 10, -4 }, { 711, 10, -3 }, { -7295, 10, -4 }, { -7294, 10, -4 }, { 6664, 10, -4 }, { 1576, 10, -3 }, { 24528, 10, -4 }, { 24527, 10, -4 }, { 15771, 10, -4 }, { -15361, 10, -4 }, { -24367, 10, -4 }, { -24368, 10, -4 }, { -15368, 10, -4 }, { 12216, 10, -4 }, { 7267, 10, -4 }, { 7249, 10, -4 }, { 12214, 10, -4 }, { -12755, 10, -4 }, { -7472, 10, -4 }, { -7459, 10, -4 }, { -12758, 10, -4 } }, z { { -2232, 10, -4 }, { 2957, 10, -4 }, { -1734, 10, -4 }, { -1724, 10, -4 }, { 1983, 10, -4 }, { 1977, 10, -4 }, { 2138, 10, -4 }, { 2146, 10, -4 }, { -2751, 10, -4 }, { -2761, 10, -4 }, { 13952, 10, -4 }, { -12636, 10, -4 }, { 2641, 10, -4 }, { 266, 10, -3 }, { -12626, 10, -4 }, { 12906, 10, -4 }, { -2291, 10, -4 }, { -2302, 10, -4 }, { 12899, 10, -4 }, { -2112, 10, -4 }, { 13043, 10, -4 }, { 13052, 10, -4 }, { -2096, 10, -4 }, { 892, 10, -4 }, { -13714, 10, -4 }, { -13725, 10, -4 }, { 87, 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 "0001D0FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -18092, 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 { 15243, 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 { "12524768 44 18341055094806131791", "12897270 3 18410009957177062911", "14128692 85 18342460339375116348", "14325111 11 18411699889358828153", "15775835 57 18411145718313239628", "16945 1 18408604759826123824", "17844478 74 18041574584825643769", "18185500 45 18265332815596152506", "19973954 147 18410578413268047052", "20201158 50 18411697686061600414", "21040471 1 18410012117698697424", "23235685 24 18410005546240615408", "23402655 69 18269540677436162213", "23552423 10 18334015024890278198", "241688 4 18336547110069893192", "2748010 2 18410575119028098686", "29004967 10 18334298694647992274", "369184 2 18343018891382266249", "5084963 1 18343019995035945616", "528886 8 18410851074982377009", "66348 1 18410292480115276662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20081, 10, -2 }, { 38, 10, -1 }, { 175, 10, -2 }, { 66, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 400829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1179, 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, 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 { "4", "1 -0.81", "2 0.27", "5 0.27", "6 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 { 16, 10, -1 } }, { 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 { "3", "1 1 cation", "6 1 2 3 5 7 9 rings", "6 1 2 4 6 8 10 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 1 } } }