PC-Compounds ::= { { id { id cid 59722265 }, 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 }, element { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 11, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 28, 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, 32, 33, 34, 35 }, conformers { { x { { -23182, 10, -4 }, { -36134, 10, -4 }, { -47761, 10, -4 }, { 41022, 10, -4 }, { 224, 10, -4 }, { 13837, 10, -4 }, { 15654, 10, -4 }, { 40109, 10, -4 }, { -12714, 10, -4 }, { -17885, 10, -4 }, { -32834, 10, -4 }, { -34866, 10, -4 }, { -47271, 10, -4 }, { 12923, 10, -4 }, { 21193, 10, -4 }, { 1287, 10, -4 }, { 36019, 10, -4 }, { 42005, 10, -4 }, { 28377, 10, -4 }, { -10929, 10, -4 }, { -15452, 10, -4 }, { -13523, 10, -4 }, { -38666, 10, -4 }, { -34752, 10, -4 }, { -56337, 10, -4 }, { -46977, 10, -4 }, { -7335, 10, -4 }, { 39646, 10, -4 }, { -34068, 10, -4 }, { 8019, 10, -4 }, { 5285, 10, -3 }, { 38289, 10, -4 }, { -55797, 10, -4 }, { 27852, 10, -4 }, { 37642, 10, -4 } }, y { { -5191, 10, -4 }, { 21657, 10, -4 }, { -17743, 10, -4 }, { -13374, 10, -4 }, { -3367, 10, -4 }, { -19848, 10, -4 }, { 1331, 10, -3 }, { 14926, 10, -4 }, { 3918, 10, -4 }, { 11601, 10, -4 }, { 11443, 10, -4 }, { -2479, 10, -4 }, { -4317, 10, -4 }, { 1164, 10, -4 }, { -9118, 10, -4 }, { -16061, 10, -4 }, { -9195, 10, -4 }, { 4474, 10, -4 }, { 182, 10, -2 }, { 10491, 10, -4 }, { 6274, 10, -4 }, { 21623, 10, -4 }, { 13058, 10, -4 }, { -9963, 10, -4 }, { -2189, 10, -4 }, { 2111, 10, -4 }, { -2204, 10, -3 }, { -16419, 10, -4 }, { 30197, 10, -4 }, { 1922, 10, -3 }, { 3239, 10, -4 }, { 8067, 10, -4 }, { -18644, 10, -4 }, { 2675, 10, -3 }, { -22339, 10, -4 } }, z { { 5089, 10, -4 }, { 608, 10, -4 }, { 10204, 10, -4 }, { 9833, 10, -4 }, { -1441, 10, -4 }, { -7669, 10, -4 }, { 5696, 10, -4 }, { 3823, 10, -4 }, { 1173, 10, -4 }, { -10978, 10, -4 }, { -8724, 10, -4 }, { -2888, 10, -4 }, { 5652, 10, -4 }, { 604, 10, -4 }, { -3238, 10, -4 }, { -6465, 10, -4 }, { -2848, 10, -4 }, { -6332, 10, -4 }, { 79, 10, -2 }, { 9743, 10, -4 }, { -20251, 10, -4 }, { -1152, 10, -3 }, { -17834, 10, -4 }, { -10916, 10, -4 }, { -94, 10, -4 }, { 14507, 10, -4 }, { -9086, 10, -4 }, { -10263, 10, -4 }, { -3558, 10, -4 }, { 8885, 10, -4 }, { -7421, 10, -4 }, { -16012, 10, -4 }, { 15605, 10, -4 }, { 14851, 10, -4 }, { 11511, 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 "038F4A1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 39193, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66017, 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 18410852118881333309", "11405975 8 18263641779882456225", "11471102 20 18272365352497889684", "11615757 297 17917714599566228729", "12236239 1 16487259871961346059", "12403259 226 18335978675617262668", "12403259 415 18413106177842612812", "12507557 5 18342449314399984384", "12507560 40 18408036325326221968", "13583140 156 17751052817419169406", "14289901 80 17168144503192325332", "14341114 176 18408611361607784209", "15196674 1 18411418388765320564", "15219456 202 18410853252768328733", "16945 1 18059572456401216998", "18186145 218 17704069624976404164", "200 152 17988915666094494669", "20645477 70 18059849515782165837", "21637258 2 16081636787397299002", "221490 88 18340773628598820766", "22854114 111 18413101762774137420", "22854114 59 18341895220526553001", "23402539 116 17967811674197172135", "23402655 69 18059852844408563820", "23557571 272 17967534541411123781", "23558518 356 17476906322490036992", "23559900 14 17967811600718445950", "25 1 18342452613114085868", "3286 77 18408601452822670828", "5104073 3 18409446955768651665", "5283173 99 17969204691342646253", "633830 44 17988925552629500116", "7495541 125 18334296478729704088", "77779 3 18408604742767742861", "81228 2 17335031934284046710", "9709674 26 18340208471211758847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34761, 10, -2 }, { 957, 10, -2 }, { 2, 10, 0 }, { 96, 10, -2 }, { 344, 10, -2 }, { 14, 10, -2 }, { 3, 10, -2 }, { -3, 10, -2 }, { -169, 10, -2 }, { -15, 10, -2 }, { -9, 10, -2 }, { 16, 10, -2 }, { -2, 10, -2 }, { 104, 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 { 74129, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1909, 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, 40, 34, 20, 35, 6, 2, 17, 30, 37, 5, 24, 32, 14, 27, 38, 36, 9, 4, 25, 13, 23, 39, 16, 8, 43, 21, 31, 18, 7, 28, 19, 15, 41, 33, 26, 42, 10, 22, 29, 12, 3, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "9 0.54" } }, { 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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 1 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 } } }