PC-Compounds ::= { { id { id cid 10083235 }, 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, 28, 29, 30, 31 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16 }, aid2 { 7, 10, 11, 12, 30, 15, 31, 15, 7, 9, 11, 8, 17, 11, 12, 18, 10, 15, 19, 13, 14, 16, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, single, single, double, 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 7, above 1, top 6, bottom 8, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 15, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 16, below 20, parity clockwise, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -3207, 10, -4 }, { 11571, 10, -4 }, { 38516, 10, -4 }, { -14259, 10, -4 }, { -33394, 10, -4 }, { -198, 10, -4 }, { 6638, 10, -4 }, { 18954, 10, -4 }, { -13828, 10, -4 }, { -18729, 10, -4 }, { 10355, 10, -4 }, { 31608, 10, -4 }, { -24751, 10, -4 }, { -28582, 10, -4 }, { -21656, 10, -4 }, { 40962, 10, -4 }, { 7602, 10, -4 }, { 21269, 10, -4 }, { -13639, 10, -4 }, { 29254, 10, -4 }, { -18127, 10, -4 }, { -26863, 10, -4 }, { -34266, 10, -4 }, { -31537, 10, -4 }, { -24359, 10, -4 }, { -37721, 10, -4 }, { 50476, 10, -4 }, { 36644, 10, -4 }, { 43303, 10, -4 }, { 41153, 10, -4 }, { -19453, 10, -4 } }, y { { 21892, 10, -4 }, { -18659, 10, -4 }, { 12821, 10, -4 }, { -19443, 10, -4 }, { -1552, 10, -3 }, { -3422, 10, -4 }, { 9009, 10, -4 }, { 369, 10, -3 }, { -2771, 10, -4 }, { 1175, 10, -3 }, { -8733, 10, -4 }, { 658, 10, -4 }, { 14722, 10, -4 }, { 15763, 10, -4 }, { -13157, 10, -4 }, { -8601, 10, -4 }, { 1018, 10, -3 }, { 9173, 10, -4 }, { -5687, 10, -4 }, { -3987, 10, -4 }, { 11652, 10, -4 }, { 25412, 10, -4 }, { 9461, 10, -4 }, { 26284, 10, -4 }, { 14278, 10, -4 }, { 9746, 10, -4 }, { -969, 10, -3 }, { -1855, 10, -3 }, { -4474, 10, -4 }, { 16803, 10, -4 }, { -26238, 10, -4 } }, z { { -386, 10, -3 }, { -12717, 10, -4 }, { 7708, 10, -4 }, { 12896, 10, -4 }, { 1017, 10, -4 }, { 934, 10, -4 }, { 4626, 10, -4 }, { -283, 10, -3 }, { -3936, 10, -4 }, { -2076, 10, -4 }, { -5903, 10, -4 }, { 4866, 10, -4 }, { 11724, 10, -4 }, { -13068, 10, -4 }, { 3447, 10, -4 }, { -2828, 10, -4 }, { 15461, 10, -4 }, { -12084, 10, -4 }, { -14521, 10, -4 }, { 14509, 10, -4 }, { 19895, 10, -4 }, { 12958, 10, -4 }, { 13091, 10, -4 }, { -12201, 10, -4 }, { -23075, 10, -4 }, { -12467, 10, -4 }, { 249, 10, -3 }, { -4206, 10, -4 }, { -12706, 10, -4 }, { -764, 10, -4 }, { 17698, 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 "0099DBA300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 424768, 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 { 40651, 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 { "10608611 8 18341327812650565288", "11132069 177 18409725149590995880", "12138202 97 18261948544728558407", "12382932 28 18340772554614241257", "12423570 1 13197017475275947501", "12491281 212 17202483286599719025", "12500047 106 18114456748075472126", "12524768 44 18197503926162007653", "12932764 1 17894912889138863648", "13024252 1 15863793881058609497", "13140716 1 18413109455076726800", "13296908 3 18343302574346648434", "13380535 21 18198921222425282854", "13380535 76 18268705022085105486", "13544592 271 18342725321635621476", "13581323 91 17676497111451168208", "14614273 12 18187642475508725383", "15219456 202 18343866593483318862", "15309172 13 17846215596443422470", "15375462 6 18337391642885695956", "15490181 7 17902233308707375865", "15775835 57 17749667372833814817", "15852999 172 18265600014138377839", "16945 1 18268433421280601172", "18175812 5 18341892970306685396", "18186145 218 18342459206026223396", "18534176 82 18335135362872605381", "200 152 17774992514703971477", "20201158 50 18199746955715745484", "20510252 161 18411698815632659936", "20525323 117 18342459252906671887", "20588541 1 18341050696706983548", "20715346 28 18343016722845774896", "20871998 184 18342455971425031477", "21061003 4 17988369263927501856", "21501502 16 18263938776697082957", "22802520 49 18127984017798461390", "2334 1 18411704309064590822", "23402539 116 18337662122598832167", "23419403 2 15118682527394120999", "23493267 7 18334293128744884090", "23557571 272 18409175402287713604", "23559900 14 18337944590124074530", "2748010 2 18341344296450172135", "6333449 129 18412263900274400341", "81228 2 18261974993448422923", "8809292 202 18337394842340932346", "90316 7 18040990709575850060", "9709674 26 18200030612615197886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30466, 10, -2 }, { 583, 10, -2 }, { 22, 10, -1 }, { 109, 10, -2 }, { 446, 10, -2 }, { 14, 10, -2 }, { 1, 10, -2 }, { -8, 10, -2 }, { -33, 10, -2 }, { -122, 10, -2 }, { -3, 10, -2 }, { -37, 10, -2 }, { -2, 10, -2 }, { 85, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 621174, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1812, 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 "2010.07.16" }, value ivec { 2, 1, 4, 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 { "15", "1 -0.45", "10 0.23", "11 0.58", "12 0.28", "15 0.66", "2 -0.57", "3 -0.68", "30 0.4", "31 0.5", "4 -0.65", "5 -0.57", "6 -0.59", "7 0.44", "8 0.05", "9 0.36" } }, { 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 { 28, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 13 14 hydrophobe", "3 4 5 15 anion", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }