PC-Compounds ::= { { id { id cid 66490504 }, 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 }, element { n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15 }, aid2 { 5, 11, 8, 11, 11, 16, 26, 16, 6, 7, 9, 10, 8, 17, 14, 12, 18, 13, 19, 15, 23, 15, 24, 20, 21, 22, 25 }, order { double, single, single, double, single, single, single, triple, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 7609, 10, -4 }, { 25286, 10, -4 }, { 30129, 10, -4 }, { 23847, 10, -4 }, { -1287, 10, -4 }, { -15185, 10, -4 }, { 2287, 10, -4 }, { 1585, 10, -3 }, { -23646, 10, -4 }, { -20123, 10, -4 }, { 20534, 10, -4 }, { -37046, 10, -4 }, { -33522, 10, -4 }, { 20679, 10, -4 }, { -41984, 10, -4 }, { 26574, 10, -4 }, { -5012, 10, -4 }, { -19985, 10, -4 }, { -13689, 10, -4 }, { 17184, 10, -4 }, { 31621, 10, -4 }, { 17025, 10, -4 }, { -43633, 10, -4 }, { -37371, 10, -4 }, { -52417, 10, -4 }, { 39812, 10, -4 } }, y { { 4644, 10, -4 }, { -11714, 10, -4 }, { 11203, 10, -4 }, { 36411, 10, -4 }, { -5481, 10, -4 }, { -1461, 10, -4 }, { -18789, 10, -4 }, { -21337, 10, -4 }, { -5923, 10, -4 }, { 6874, 10, -4 }, { 868, 10, -4 }, { -205, 10, -3 }, { 10748, 10, -4 }, { -35431, 10, -4 }, { 6286, 10, -4 }, { 25151, 10, -4 }, { -26781, 10, -4 }, { -12382, 10, -4 }, { 10427, 10, -4 }, { -40138, 10, -4 }, { -35851, 10, -4 }, { -41198, 10, -4 }, { -5513, 10, -4 }, { 17233, 10, -4 }, { 9303, 10, -4 }, { 8207, 10, -4 } }, z { { 322, 10, -4 }, { -5, 10, -2 }, { 882, 10, -4 }, { 2334, 10, -4 }, { -321, 10, -4 }, { -202, 10, -4 }, { -1063, 10, -4 }, { -1119, 10, -4 }, { 9951, 10, -4 }, { -10235, 10, -4 }, { 194, 10, -4 }, { 10069, 10, -4 }, { -10119, 10, -4 }, { -1914, 10, -4 }, { 34, 10, -4 }, { 1686, 10, -4 }, { -1624, 10, -4 }, { 17898, 10, -4 }, { -18251, 10, -4 }, { -11158, 10, -4 }, { -1841, 10, -4 }, { 6643, 10, -4 }, { 17979, 10, -4 }, { -17935, 10, -4 }, { 126, 10, -4 }, { 783, 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 "03F6908800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447902, 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 { 30446, 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 18261390005981038389", "10871710 139 16314727036898493868", "11471102 20 18411418367184833158", "116883 192 17261311397802580006", "11725454 13 17099698861007996405", "13134695 92 18194393390698235486", "13140716 1 18338794645307964810", "13583140 156 16880444203478173976", "14026960 21 18189900992329793697", "14178000 15 18124872361469205924", "14648413 74 18335698304241236777", "15219456 202 18261114032830975531", "15342168 16 18267029538575036365", "16945 1 18340486673096114718", "17134986 127 18339361993355506284", "1813 80 17485098401118577078", "18186145 218 18200883975361768356", "18219364 16 18267030633385398481", "19049666 15 17970626286208476229", "204376 136 18267304420454863024", "20645477 70 18267296539585760943", "20671657 53 18054232020471080479", "21041028 32 18051697637710549232", "21524375 3 18127125505707907638", "21639500 275 18412535505474326141", "21731228 192 18192426592224284208", "22096605 113 18411409631564108109", "22182937 141 17478616067018666808", "2255824 54 18343303643493247214", "22854114 111 18412825780701843593", "22943178 12 18113622249020573963", "23557571 272 17458067054184078693", "23558518 356 17686333575245479130", "23559900 14 18337386037732134019", "25 1 18412546547998962684", "2748010 2 18192724551227642862", "3091708 16 9329487558046558266", "31174 14 18336836294718634795", "458136 41 18265915689976589584", "474 4 18342173409742791944", "49207404 50 18189346825673865121", "6049 1 17968950673585079277", "621550 34 18262807379732852243", "633830 44 17987817309217244405", "7364860 26 18410856525559795046", "77492 1 17274534331044492375", "7808743 9 17543635687401870620", "84936 182 18130783494636009592", "9709674 26 18334860485483061203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30935, 10, -2 }, { 651, 10, -2 }, { 337, 10, -2 }, { 88, 10, -2 }, { 49, 10, -1 }, { 83, 10, -2 }, { 1, 10, -2 }, { 185, 10, -2 }, { -31, 10, -2 }, { -537, 10, -2 }, { -4, 10, -2 }, { 75, 10, -2 }, { 3, 10, -2 }, { 86, 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 { 662801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1643, 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, 4, 5, 8, 3, 2, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.62", "10 -0.15", "11 0.72", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 0.62", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "3 -0.56", "4 -0.56", "5 0.31", "7 -0.15", "8 0.17", "9 -0.15" } }, { 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 { 2, 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 { "6", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "4 1 2 3 11 cation", "6 1 2 5 7 8 11 rings", "6 6 9 10 12 13 15 rings" } } }, count { heavy-atom 16, 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 6 } } }