PC-Compounds ::= { { id { id cid 688023 }, 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, 33, 34, 35, 36, 37, 38, 39 }, element { o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17 }, aid2 { 11, 39, 17, 5, 8, 9, 10, 6, 12, 13, 14, 7, 11, 7, 15, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 16, 28, 29, 30, 31, 32, 33, 34, 35, 36, 16, 37, 17, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 25498, 10, -4 }, { 17247, 10, -4 }, { 19275, 10, -4 }, { -28948, 10, -4 }, { 8804, 10, -4 }, { -14112, 10, -4 }, { -4648, 10, -4 }, { 13001, 10, -4 }, { 28564, 10, -4 }, { 28971, 10, -4 }, { 12333, 10, -4 }, { -36047, 10, -4 }, { -36, 10, -1 }, { -3116, 10, -3 }, { -11043, 10, -4 }, { 2409, 10, -4 }, { 5856, 10, -4 }, { -7572, 10, -4 }, { 2089, 10, -3 }, { 694, 10, -3 }, { 7036, 10, -4 }, { 22608, 10, -4 }, { 35266, 10, -4 }, { 34926, 10, -4 }, { 35917, 10, -4 }, { 23277, 10, -4 }, { 35023, 10, -4 }, { -46527, 10, -4 }, { -36045, 10, -4 }, { -31157, 10, -4 }, { -35982, 10, -4 }, { -46481, 10, -4 }, { -31083, 10, -4 }, { -4188, 10, -3 }, { -2697, 10, -3 }, { -26962, 10, -4 }, { -18739, 10, -4 }, { -2723, 10, -4 }, { 26549, 10, -4 } }, y { { -10947, 10, -4 }, { -3589, 10, -3 }, { 16776, 10, -4 }, { 3976, 10, -4 }, { 6127, 10, -4 }, { -112, 10, -4 }, { 9818, 10, -4 }, { 31086, 10, -4 }, { 15756, 10, -4 }, { 16596, 10, -4 }, { -7368, 10, -4 }, { -1588, 10, -4 }, { -1539, 10, -4 }, { 19284, 10, -4 }, { -13479, 10, -4 }, { -1717, 10, -3 }, { -31324, 10, -4 }, { 20168, 10, -4 }, { 3872, 10, -3 }, { 32927, 10, -4 }, { 33026, 10, -4 }, { 15544, 10, -4 }, { 24415, 10, -4 }, { 6864, 10, -4 }, { 25074, 10, -4 }, { 17192, 10, -4 }, { 7496, 10, -4 }, { 1611, 10, -4 }, { -1254, 10, -3 }, { 1925, 10, -4 }, { -12489, 10, -4 }, { 1651, 10, -4 }, { 2019, 10, -4 }, { 21639, 10, -4 }, { 24053, 10, -4 }, { 24084, 10, -4 }, { -21132, 10, -4 }, { -38272, 10, -4 }, { -20577, 10, -4 } }, z { { 38, 10, -4 }, { 53, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { 16, 10, -4 }, { 2, 10, -3 }, { 12, 10, -4 }, { -32, 10, -4 }, { -12529, 10, -4 }, { 12285, 10, -4 }, { 31, 10, -4 }, { 1256, 10, -3 }, { -12608, 10, -4 }, { 25, 10, -4 }, { 34, 10, -4 }, { 4, 10, -3 }, { 59, 10, -4 }, { 11, 10, -4 }, { -152, 10, -4 }, { -8984, 10, -4 }, { 8963, 10, -4 }, { -21733, 10, -4 }, { -13153, 10, -4 }, { -12497, 10, -4 }, { 12031, 10, -4 }, { 21635, 10, -4 }, { 1274, 10, -3 }, { 12931, 10, -4 }, { 12824, 10, -4 }, { 21724, 10, -4 }, { -12919, 10, -4 }, { -13001, 10, -4 }, { -2174, 10, -3 }, { 21, 10, -4 }, { 8967, 10, -4 }, { -8896, 10, -4 }, { 35, 10, -4 }, { 74, 10, -4 }, { 4, 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 "000A7F9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 710078, 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 { 25371, 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 { "1 1 18410856568240397295", "10967382 1 18410855430063397218", "10980938 120 18410293601249531489", "116883 192 17332522372050043471", "12553582 1 17762057640640153063", "13140716 1 18411138073340200362", "13380535 76 18266731557574263842", "13583140 156 16879891179225893705", "14022347 108 17185052565798662091", "14648413 74 18263646160912576369", "14790565 3 18338532862962813876", "15309172 13 18265901430970211441", "15442244 35 17908703930315840977", "15490181 7 18048884288260978362", "15490181 8 18124028194263492086", "15852999 172 17968925496471134595", "16945 1 18410575080653019687", "17134986 127 18263082282898345588", "18186145 218 18201446925241440565", "19591789 44 18193854857470478114", "20510252 161 17693661819495513665", "20645476 183 17898295150061847604", "20645477 70 18334849494782725775", "20671657 1 18342458118829811342", "21041028 32 17834409920925974649", "21524375 3 18189046658725129834", "21639500 275 18337658772434189973", "21731228 192 18266175213349148498", "2255824 54 18411139125585711830", "22854114 111 18413393129124029185", "2334 1 18194401314728247350", "23402539 116 17623838428859149423", "23419403 2 17174855828074738918", "23557571 272 17189259825393411212", "23558518 356 17324924145908200264", "23598291 2 18059860511167553069", "25 1 18336273391714285860", "257057 1 17762043346614101327", "2748010 2 18264779924445803302", "305870 269 18411411813027861729", "3060560 45 18337385040930398092", "3071541 12 18339082575208979964", "3071541 158 18046348526425990470", "3071541 236 17905874122060857962", "3071541 250 18123766252629615486", "3091708 16 9404359901619646658", "350125 39 18193285306220771258", "352729 6 18122061176277093683", "458136 41 18265076736950882803", "474 4 18411980295374069881", "58807428 26 18339630248327941314", "633830 44 18059024993899827213", "7364860 26 18340764828010195643", "74978 22 18049722120527574404", "7832392 63 18053379899434028357", "81228 2 17404021920908288571", "84936 182 18202273697829775217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33811, 10, -2 }, { 542, 10, -2 }, { 352, 10, -2 }, { 99, 10, -2 }, { 305, 10, -2 }, { 257, 10, -2 }, { -1, 10, -2 }, { -284, 10, -2 }, { 1, 10, -2 }, { -222, 10, -2 }, { 2, 10, -2 }, { 13, 10, -2 }, { -28, 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 { 701477, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1959, 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 "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, 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 -0.53", "11 0.08", "15 -0.15", "16 0.09", "17 0.42", "18 0.15", "2 -0.57", "3 0.14", "37 0.15", "38 0.06", "39 0.45", "4 0.14", "5 -0.14", "6 -0.14", "7 -0.15" } }, { 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 { 3, 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 { "5", "1 1 donor", "1 2 acceptor", "4 3 8 9 10 hydrophobe", "4 4 12 13 14 hydrophobe", "6 5 6 7 11 15 16 rings" } } }, count { heavy-atom 17, 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 5 } } }