PC-Compounds ::= { { id { id cid 69448823 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 14, 12, 13, 15, 17, 15, 18, 22, 16, 14, 16, 29, 9, 10, 11, 12, 23, 24, 13, 14, 15, 25, 26, 27, 28, 18, 19, 30, 31, 20, 32, 33, 34, 21, 35, 22, 36, 37 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -11206, 10, -4 }, { -5058, 10, -3 }, { 1779, 10, -4 }, { -17335, 10, -4 }, { 36201, 10, -4 }, { 16132, 10, -4 }, { 9477, 10, -4 }, { -26933, 10, -4 }, { -39839, 10, -4 }, { -26896, 10, -4 }, { -1372, 10, -3 }, { -51221, 10, -4 }, { -39193, 10, -4 }, { -4194, 10, -4 }, { -10306, 10, -4 }, { 18828, 10, -4 }, { 6282, 10, -4 }, { 33183, 10, -4 }, { 19688, 10, -4 }, { 44666, 10, -4 }, { 55431, 10, -4 }, { 49758, 10, -4 }, { -41794, 10, -4 }, { -39393, 10, -4 }, { -60887, 10, -4 }, { -50794, 10, -4 }, { -40717, 10, -4 }, { -38732, 10, -4 }, { 13367, 10, -4 }, { -102, 10, -3 }, { 7272, 10, -4 }, { 23413, 10, -4 }, { 18892, 10, -4 }, { 27042, 10, -4 }, { 45261, 10, -4 }, { 66001, 10, -4 }, { 53775, 10, -4 } }, y { { -20194, 10, -4 }, { -14299, 10, -4 }, { 22249, 10, -4 }, { 27616, 10, -4 }, { 2249, 10, -4 }, { -26554, 10, -4 }, { -4124, 10, -4 }, { 52, 10, -4 }, { 7527, 10, -4 }, { -13671, 10, -4 }, { 5283, 10, -4 }, { -1302, 10, -4 }, { -21989, 10, -4 }, { -4656, 10, -4 }, { 1919, 10, -3 }, { -1471, 10, -3 }, { 35805, 10, -4 }, { -10897, 10, -4 }, { 3705, 10, -3 }, { -18425, 10, -4 }, { -9322, 10, -4 }, { 3122, 10, -4 }, { 10075, 10, -4 }, { 16825, 10, -4 }, { 3162, 10, -4 }, { -238, 10, -3 }, { -24971, 10, -4 }, { -30988, 10, -4 }, { 5196, 10, -4 }, { 42402, 10, -4 }, { 3856, 10, -3 }, { 47318, 10, -4 }, { 34078, 10, -4 }, { 30391, 10, -4 }, { -29135, 10, -4 }, { -11549, 10, -4 }, { 13068, 10, -4 } }, z { { -1264, 10, -4 }, { 1959, 10, -4 }, { -2701, 10, -4 }, { 8952, 10, -4 }, { 2077, 10, -4 }, { -1888, 10, -4 }, { 1018, 10, -4 }, { 506, 10, -4 }, { 1148, 10, -4 }, { -918, 10, -4 }, { 1421, 10, -4 }, { -4133, 10, -4 }, { -2403, 10, -4 }, { 597, 10, -4 }, { 3054, 10, -4 }, { -195, 10, -4 }, { -1741, 10, -4 }, { 411, 10, -4 }, { -8662, 10, -4 }, { -404, 10, -4 }, { 841, 10, -4 }, { 2326, 10, -4 }, { 11635, 10, -4 }, { -4615, 10, -4 }, { -159, 10, -3 }, { -15042, 10, -4 }, { -12833, 10, -4 }, { 3805, 10, -4 }, { 2255, 10, -4 }, { -6554, 10, -4 }, { 8815, 10, -4 }, { -816, 10, -3 }, { -19171, 10, -4 }, { -4029, 10, -4 }, { -1726, 10, -4 }, { 675, 10, -4 }, { 3602, 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 "0423B47700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 424306, 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 { 40661, 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 { "10498660 4 18192429676111178860", "10670039 82 18263943059760269958", "10906281 52 18338818757022437519", "1100329 8 18338236093127117995", "11045515 52 18187362099537617205", "11963148 33 17327173759304710859", "12107183 9 17472978403036324514", "12166972 35 17749393659274426342", "12236239 1 17894911806517311906", "13004483 165 18265602204524648035", "13140716 1 18339653351141421609", "138480 1 14663294979204451820", "14787075 74 18187648037101353650", "14931854 50 18046656614038933356", "15196674 1 18411699889654155842", "15352361 1 18410855456144489336", "15927050 60 17620758718591451004", "15961568 22 18410016538085436212", "167882 2 18118124903286167324", "17980427 23 17632022974916378689", "18336668 15 18113902671545941212", "18785283 64 18044380662779726421", "19591789 44 16392405338624697554", "20642791 178 18335996340765451717", "21029758 11 18411978070591248147", "21267235 1 18411426119685568659", "21857420 4 15832775781808050086", "221490 88 18191029117267105211", "2297311 6 18342185436136601942", "23352939 185 18272936028823235376", "23366157 5 17897723399377714093", "23402539 116 18341043051686419206", "23557571 272 18129387012237261910", "23559900 14 18339913913774811297", "23622692 118 17915167147912430127", "25147074 1 18058176205926221255", "335352 9 18411135832295270893", "34934 24 18337667512819705219", "3524813 1 18059562573702399434", "4214541 1 18268993094490506194", "5104073 3 18341611460865164258", "5283173 99 18115578232724520253", "59755656 215 18339083684007725958", "7364860 26 18267021850504026477", "9981440 41 17327737808595147672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42227, 10, -2 }, { 105, 10, -1 }, { 382, 10, -2 }, { 69, 10, -2 }, { 352, 10, -2 }, { 401, 10, -2 }, { -1, 10, -2 }, { -546, 10, -2 }, { 2, 10, -2 }, { 105, 10, -2 }, { -49, 10, -2 }, { -3, 10, -2 }, { 2, 10, -1 }, { -56, 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 { 89628, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2374, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 28, 6, 23, 17, 3, 30, 22, 20, 12, 19, 5, 16, 25, 10, 14, 15, 11, 27, 24, 13, 7, 8, 2, 18, 4, 26, 29, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 -0.14", "11 -0.09", "12 0.28", "13 0.46", "14 0.1", "15 0.81", "16 0.71", "17 0.28", "18 0.05", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.01", "29 0.37", "3 -0.43", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.18", "9 0.18" } }, { 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 { 68, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 1 8 10 11 14 rings", "5 5 18 20 21 22 rings", "6 2 8 9 10 12 13 rings" } } }, count { heavy-atom 22, 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 4 } } }