PC-Compounds ::= { { id { id cid 69580784 }, 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 }, element { f, f, n, n, c, c, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16 }, aid2 { 15, 17, 5, 10, 18, 7, 8, 8, 9, 12, 11, 13, 19, 10, 18, 14, 15, 20, 22, 23, 24, 16, 21, 25, 26, 27, 17, 17, 28 }, order { single, single, double, single, triple, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -40926, 10, -4 }, { -53441, 10, -4 }, { 7794, 10, -4 }, { 55248, 10, -4 }, { 225, 10, -3 }, { 23385, 10, -4 }, { -122, 10, -2 }, { 9526, 10, -4 }, { 29457, 10, -4 }, { 21289, 10, -4 }, { -19746, 10, -4 }, { 31388, 10, -4 }, { -18586, 10, -4 }, { 27123, 10, -4 }, { -33678, 10, -4 }, { -32518, 10, -4 }, { -40064, 10, -4 }, { 43699, 10, -4 }, { 4583, 10, -4 }, { -14951, 10, -4 }, { -12892, 10, -4 }, { 38126, 10, -4 }, { 37244, 10, -4 }, { 25, 10, -1 }, { 33652, 10, -4 }, { 19232, 10, -4 }, { 32795, 10, -4 }, { -37496, 10, -4 } }, y { { 14838, 10, -4 }, { -2973, 10, -4 }, { 10332, 10, -4 }, { 2977, 10, -4 }, { -1504, 10, -4 }, { -11555, 10, -4 }, { -1889, 10, -4 }, { -12638, 10, -4 }, { 459, 10, -4 }, { 11007, 10, -4 }, { 6833, 10, -4 }, { -23471, 10, -4 }, { -1098, 10, -3 }, { 24218, 10, -4 }, { 6467, 10, -4 }, { -11347, 10, -4 }, { -2623, 10, -4 }, { 185, 10, -3 }, { -21914, 10, -4 }, { 13965, 10, -4 }, { -17828, 10, -4 }, { -26588, 10, -4 }, { -21219, 10, -4 }, { -32051, 10, -4 }, { 23161, 10, -4 }, { 31343, 10, -4 }, { 28535, 10, -4 }, { -18413, 10, -4 } }, z { { 13575, 10, -4 }, { -2964, 10, -4 }, { -4063, 10, -4 }, { 651, 10, -4 }, { -606, 10, -4 }, { 3636, 10, -4 }, { -1215, 10, -4 }, { 3278, 10, -4 }, { 151, 10, -4 }, { -3593, 10, -4 }, { 6631, 10, -4 }, { 7807, 10, -4 }, { -9651, 10, -4 }, { -7467, 10, -4 }, { 6039, 10, -4 }, { -1024, 10, -3 }, { -2395, 10, -4 }, { 427, 10, -4 }, { 6012, 10, -4 }, { 13293, 10, -4 }, { -15892, 10, -4 }, { -244, 10, -4 }, { 16783, 10, -4 }, { 1018, 10, -3 }, { -16191, 10, -4 }, { -10112, 10, -4 }, { 843, 10, -4 }, { -16815, 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 "0425B7F000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 455133, 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 { 20298, 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 { "10354089 29 18408892823303791752", "10616163 171 18271524311760063239", "11471102 20 18259983777911593422", "11578080 2 17982977194660448049", "12107183 9 17764873494076042763", "12236239 1 18343581845715109391", "12251169 10 18410855464428442966", "12644460 14 18040992930411045946", "12670546 56 18201712951120339945", "13140716 1 18043811099119747976", "13167823 11 18343300374870089135", "13760787 5 18040154020392793662", "13862211 1 18260542300202404930", "14386348 63 16443064993366445547", "15442244 35 18266740186237375608", "15669948 3 17846494889655952847", "16945 1 18187362147414831070", "1813 80 18192718839169436102", "18186145 218 18334289902860558390", "19422 9 18413387631518469315", "200 152 18411975880089348967", "20233049 118 17561082505744763760", "20279233 1 16443064989071588867", "20612939 158 18188212104157767956", "20645477 70 17968929799617408850", "21033648 29 16878208848967561085", "21065198 48 18342174423671448515", "21267235 1 18341621437947253703", "2255824 54 18334858320692689998", "22854114 111 18335424598923979884", "23402539 116 17418371389643722901", "23402655 69 18409725136595019053", "23557571 272 16487260966935543625", "23559900 14 16845018909788810694", "26918003 58 17967252013945658361", "2748010 2 17826806033985216550", "34797466 226 16558476408724928864", "3545911 37 18410009953030041911", "474 4 18189617314182631292", "5104073 3 18337390564242224489", "633830 44 18337965587886901708", "7495541 125 15502665931240409060", "77492 1 18343300375101944327", "8272917 22 18408323259164414894", "84936 182 18127129908065918704", "9971528 1 18412263935378112724", "9981440 41 17260739067825785592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34592, 10, -2 }, { 984, 10, -2 }, { 187, 10, -2 }, { 94, 10, -2 }, { 195, 10, -2 }, { 7, 10, -2 }, { -3, 10, -2 }, { 59, 10, -2 }, { -48, 10, -2 }, { -159, 10, -2 }, { -3, 10, -2 }, { 65, 10, -2 }, { 3, 10, -2 }, { -151, 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 { 754313, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1903, 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 { 2, 3, 6, 5, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.19", "10 0.17", "11 -0.15", "12 0.14", "13 -0.15", "14 0.14", "15 0.19", "16 -0.15", "17 0.19", "18 0.48", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "28 0.15", "3 -0.62", "4 -0.56", "5 0.31", "6 -0.14", "8 -0.15", "9 0.07" } }, { 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 { 1, 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 { "4", "1 3 acceptor", "1 4 acceptor", "6 3 5 6 8 9 10 rings", "6 7 11 13 15 16 17 rings" } } }, count { heavy-atom 18, 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 1 } } }