PC-Compounds ::= { { id { id cid 9859754 }, 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, 32 }, element { o, o, o, o, o, o, n, n, n, 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, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17 }, aid2 { 13, 14, 11, 27, 14, 28, 15, 29, 16, 9, 10, 16, 24, 9, 16, 17, 11, 14, 18, 12, 19, 13, 20, 21, 15, 22, 23, 25, 26, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, double, double, 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 10, above 7, top 14, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 3, bottom 10, below 23, 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, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -25836, 10, -4 }, { -1799, 10, -4 }, { -7669, 10, -4 }, { -52341, 10, -4 }, { 19754, 10, -4 }, { 46505, 10, -4 }, { 10321, 10, -4 }, { 33794, 10, -4 }, { 34864, 10, -4 }, { -3323, 10, -4 }, { -8678, 10, -4 }, { -23641, 10, -4 }, { -31112, 10, -4 }, { -12161, 10, -4 }, { -45933, 10, -4 }, { 2119, 10, -3 }, { 46066, 10, -4 }, { -324, 10, -3 }, { -6793, 10, -4 }, { -27497, 10, -4 }, { -25198, 10, -4 }, { -29946, 10, -4 }, { -11362, 10, -4 }, { 11698, 10, -4 }, { -47498, 10, -4 }, { -50666, 10, -4 }, { -3433, 10, -4 }, { -5019, 10, -4 }, { -5125, 10, -3 }, { 51511, 10, -4 }, { 43921, 10, -4 }, { 52195, 10, -4 } }, y { { -8357, 10, -4 }, { 24091, 10, -4 }, { -20841, 10, -4 }, { -9993, 10, -4 }, { 13445, 10, -4 }, { -13867, 10, -4 }, { -2437, 10, -4 }, { 1, 10, -4 }, { -11061, 10, -4 }, { 853, 10, -4 }, { 11935, 10, -4 }, { 14041, 10, -4 }, { 774, 10, -4 }, { -1167, 10, -3 }, { 2615, 10, -4 }, { 4307, 10, -4 }, { 6163, 10, -4 }, { 4617, 10, -4 }, { 9467, 10, -4 }, { 21262, 10, -4 }, { 18548, 10, -4 }, { -3685, 10, -4 }, { -1674, 10, -3 }, { -9266, 10, -4 }, { 6333, 10, -4 }, { 9521, 10, -4 }, { 26394, 10, -4 }, { -15797, 10, -4 }, { -13219, 10, -4 }, { 10483, 10, -4 }, { 14099, 10, -4 }, { -1459, 10, -4 } }, z { { -4712, 10, -4 }, { 3353, 10, -4 }, { -12249, 10, -4 }, { 2871, 10, -4 }, { -13078, 10, -4 }, { 1253, 10, -3 }, { 606, 10, -4 }, { -459, 10, -4 }, { 9484, 10, -4 }, { -2941, 10, -4 }, { 619, 10, -3 }, { 4007, 10, -4 }, { 4933, 10, -4 }, { -228, 10, -3 }, { 198, 10, -3 }, { -489, 10, -3 }, { -5343, 10, -4 }, { -13263, 10, -4 }, { 16708, 10, -4 }, { 11302, 10, -4 }, { -5889, 10, -4 }, { 14898, 10, -4 }, { 7409, 10, -4 }, { 7968, 10, -4 }, { -8197, 10, -4 }, { 9027, 10, -4 }, { -5952, 10, -4 }, { -2012, 10, -3 }, { 11979, 10, -4 }, { 3107, 10, -4 }, { -12549, 10, -4 }, { -10247, 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 "009672AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 330442, 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 { 50804, 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 { "10062212 137 18412261749039253375", "10130415 120 18410857689247921393", "11132069 177 17989490701764055463", "12236239 1 18334017189923112484", "13581323 91 18272933799798388204", "13690532 89 18260547809748360977", "13862211 1 18343860039790798471", "14993402 34 18343026614023757805", "15375462 189 18335420201135723816", "15375462 478 18334579022810536044", "15669948 3 18272650194760576614", "16945 1 18059587901103619765", "17846911 113 17988925552602781657", "17862501 102 18409729543294696747", "1813 80 17677620757391977750", "200 152 18186519899516251017", "20510252 161 17845945025956478361", "20645476 183 18044111247986663831", "20645477 70 17385719167480599874", "21267235 1 18410022022125468534", "22959321 94 18343018904151097592", "2297311 6 18059868229450715044", "23366157 5 17977939408491318641", "23402539 116 18060414716493745733", "23463225 33 18410296891067762775", "23557571 272 17417544535271889452", "23559900 14 17775012301803147892", "265663 24 18187366523717499971", "2748010 2 17912382939403927325", "4072396 5 18342737373904314531", "42 15 18334294245035642738", "43471831 8 18269560442269217367", "465052 167 18335993068564562955", "474 4 17823990146052472116", "5374978 207 18343298171973671312", "537710 114 18341057384218924693", "77492 1 18333736814458049124" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29969, 10, -2 }, { 922, 10, -2 }, { 176, 10, -2 }, { 97, 10, -2 }, { 14, 10, -1 }, { 17, 10, -2 }, { -1, 10, -2 }, { -202, 10, -2 }, { 168, 10, -2 }, { -1, 10, -1 }, { -6, 10, -2 }, { 69, 10, -2 }, { -17, 10, -2 }, { -115, 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 { 593106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 29, 38, 64, 47, 55, 34, 19, 58, 28, 13, 30, 17, 2, 9, 36, 21, 52, 27, 62, 23, 56, 48, 63, 22, 35, 41, 6, 57, 54, 4, 60, 14, 46, 26, 49, 51, 15, 43, 31, 20, 25, 61, 11, 7, 45, 42, 32, 59, 5, 33, 50, 10, 18, 39, 12, 44, 24, 16, 53, 8, 37, 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 { "20", "1 -0.56", "10 0.3", "11 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.69", "17 0.3", "2 -0.68", "24 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.16", "7 -0.73", "8 -0.18", "9 -0.02" } }, { 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 { 62, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "6 1 10 11 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }