PC-Compounds ::= { { id { id cid 70254323 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 6, 21, 8, 22, 9, 23, 11, 24, 7, 10, 18, 7, 8, 12, 11, 13, 9, 14, 10, 15, 16, 17, 19, 20 }, 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 } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 9, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 10, below 15, parity any, type tetrahedral } }, 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 }, conformers { { x { { -7474, 10, -4 }, { 12218, 10, -4 }, { 31322, 10, -4 }, { -32406, 10, -4 }, { -2739, 10, -4 }, { -4866, 10, -4 }, { -1028, 10, -3 }, { 1018, 10, -3 }, { 17583, 10, -4 }, { 11533, 10, -4 }, { -25071, 10, -4 }, { -10168, 10, -4 }, { -9335, 10, -4 }, { 1429, 10, -3 }, { 17081, 10, -4 }, { 13225, 10, -4 }, { 16738, 10, -4 }, { -6411, 10, -4 }, { -26844, 10, -4 }, { -28833, 10, -4 }, { -4108, 10, -4 }, { 7643, 10, -4 }, { 35786, 10, -4 }, { -41766, 10, -4 } }, y { { 8738, 10, -4 }, { 12827, 10, -4 }, { -1248, 10, -4 }, { 4618, 10, -4 }, { -16081, 10, -4 }, { 8749, 10, -4 }, { -4241, 10, -4 }, { 10306, 10, -4 }, { -2444, 10, -4 }, { -14801, 10, -4 }, { -6423, 10, -4 }, { 17323, 10, -4 }, { -3314, 10, -4 }, { 18835, 10, -4 }, { -3526, 10, -4 }, { -146, 10, -2 }, { -23746, 10, -4 }, { -244, 10, -2 }, { -7337, 10, -4 }, { -15477, 10, -4 }, { 17113, 10, -4 }, { 21127, 10, -4 }, { -9428, 10, -4 }, { 302, 10, -3 } }, z { { 1668, 10, -3 }, { -13679, 10, -4 }, { 874, 10, -4 }, { -5415, 10, -4 }, { 712, 10, -4 }, { 2664, 10, -4 }, { -3727, 10, -4 }, { 224, 10, -4 }, { 441, 10, -3 }, { -2268, 10, -4 }, { -474, 10, -4 }, { -1656, 10, -4 }, { -14635, 10, -4 }, { 5749, 10, -4 }, { 15316, 10, -4 }, { -1311, 10, -3 }, { 1352, 10, -4 }, { -3903, 10, -4 }, { 10296, 10, -4 }, { -5367, 10, -4 }, { 20294, 10, -4 }, { -15856, 10, -4 }, { 3653, 10, -4 }, { -3321, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042FFEF300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 162926, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55833, 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 { "12423570 1 14829076773880697452", "14128692 85 18340482373770385607", "14993402 34 18334017194312934606", "16945 1 18341317938167109554", "18185500 45 18342738511479927690", "21040471 1 18194399128610752383", "23235685 24 18411411821760117046", "23402655 69 18197196093836438037", "23552423 10 18409735019293869327", "241688 4 17906177256647436570", "2748010 2 18053380182495564586", "29004967 10 18113618967079900051", "5084963 1 18408604785606529106", "528886 8 18261662723281815183", "68250623 7 16954479582563232320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19792, 10, -2 }, { 36, 10, -1 }, { 146, 10, -2 }, { 99, 10, -2 }, { 105, 10, -2 }, { 27, 10, -2 }, { 1, 10, -1 }, { 1, 10, -1 }, { -39, 10, -2 }, { -21, 10, -2 }, { -6, 10, -2 }, { 0, 10, 0 }, { -37, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 39048, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 16, 24, 20, 7, 4, 14, 10, 22, 11, 12, 2, 15, 21, 8, 26, 13, 9, 19, 5, 6, 18, 17, 25, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "10 0.27", "11 0.28", "18 0.36", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.9", "6 0.28", "7 0.27", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 22, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }