PC-Compounds ::= { { id { id cid 5585 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17 }, aid2 { 6, 12, 8, 16, 16, 8, 9, 10, 6, 9, 11, 7, 8, 13, 18, 14, 15, 12, 19, 17, 20, 21, 22, 16, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -28607, 10, -4 }, { 19435, 10, -4 }, { 42254, 10, -4 }, { 8796, 10, -4 }, { -15554, 10, -4 }, { -15757, 10, -4 }, { -4353, 10, -4 }, { 782, 10, -3 }, { -3086, 10, -4 }, { 22181, 10, -4 }, { -29163, 10, -4 }, { -3665, 10, -3 }, { -4929, 10, -4 }, { 32982, 10, -4 }, { 23595, 10, -4 }, { 32154, 10, -4 }, { -51117, 10, -4 }, { -2916, 10, -4 }, { -33001, 10, -4 }, { -15235, 10, -4 }, { 0, 10, 0 }, { 26, 10, -4 }, { 42996, 10, -4 }, { 18952, 10, -4 }, { 18946, 10, -4 }, { 34102, 10, -4 }, { -53997, 10, -4 }, { -568, 10, -2 }, { -54011, 10, -4 } }, y { { -9241, 10, -4 }, { -13797, 10, -4 }, { -15255, 10, -4 }, { 8216, 10, -4 }, { 9189, 10, -4 }, { -4707, 10, -4 }, { -1266, 10, -3 }, { -5735, 10, -4 }, { 15777, 10, -4 }, { 14325, 10, -4 }, { 13247, 10, -4 }, { 1708, 10, -4 }, { -2755, 10, -3 }, { 6387, 10, -4 }, { 29271, 10, -4 }, { -8305, 10, -4 }, { -869, 10, -4 }, { 26635, 10, -4 }, { 23354, 10, -4 }, { -3124, 10, -3 }, { -31545, 10, -4 }, { -31557, 10, -4 }, { 10586, 10, -4 }, { 33618, 10, -4 }, { 33622, 10, -4 }, { 32385, 10, -4 }, { -6587, 10, -4 }, { 8485, 10, -4 }, { -6589, 10, -4 } }, z { { 2, 10, -4 }, { 8, 10, -4 }, { -14, 10, -4 }, { 8, 10, -4 }, { 2, 10, -4 }, { 7, 10, -4 }, { 12, 10, -4 }, { 1, 10, -3 }, { 4, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { -11, 10, -4 }, { 5, 10, -4 }, { -11, 10, -4 }, { -15, 10, -4 }, { -1, 10, -4 }, { -15, 10, -4 }, { 17, 10, -4 }, { -8921, 10, -4 }, { 8907, 10, -4 }, { -18, 10, -4 }, { 8921, 10, -4 }, { -8907, 10, -4 }, { 2, 10, -4 }, { -8891, 10, -4 }, { -19, 10, -4 }, { 8855, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000015D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 420458, 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 { 255, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17834395618590933527", "10608611 8 18408882957917309213", "10616163 171 18123472949439396726", "10967382 1 18410856598484594180", "11132069 177 18341041973643917851", "11471102 20 18410290311162144996", "11680986 33 18263370346243728522", "12032990 46 18409170986934563523", "12236239 1 17846778508153490733", "12251169 10 18410569621881539808", "12403259 226 18335696113855895397", "12507560 14 18272650125851247500", "12715332 25 18202842153920687687", "13140716 1 18336822116947318426", "13221675 6 18409728452193752786", "13380535 21 18193564586595579760", "13380535 76 18412262877972203943", "13690532 89 18410292467394002538", "13862211 1 18338511945849388722", "14115302 16 17968389995527257686", "14178342 30 17906156705424058688", "14251717 144 18411416202795486143", "14911166 2 18411145723061718974", "15196674 1 18410575063299233093", "15442244 35 18411982438393757040", "15536298 74 18342737433680526224", "16945 1 18338799043190945252", "17802600 8 18336261267100860365", "17804303 29 18409453548622422212", "18186145 218 18341897380942783589", "193761 8 18122626325301288774", "19591789 44 18410293640157821475", "200 152 18130781249058644613", "20028762 73 18201714081214600503", "20510252 161 18272650108413240720", "20645477 70 18411417319481805959", "20671657 1 18337398244034613412", "21267235 1 18411145705475907943", "21501502 16 18196648708037238910", "221490 88 18335990868807895930", "2334 1 18266741461779345927", "23366157 5 18041555970738257940", "23402539 116 18272078358060916422", "23463225 33 18409730655512001620", "23557571 272 13542475245404303203", "23558518 356 17682676581832633402", "23559900 14 18342736364618771992", "2748010 2 18337112357762012069", "3286 77 18334857194973291964", "335352 9 18338797818893105791", "34934 24 18339637958063093368", "350125 39 18410015407733882133", "5104073 3 18410577314352525681", "69090 78 18341046397729426895", "7364860 26 18341612663698508424", "74978 22 18411140281274760190", "8809292 202 18260835903275313515", "9709674 26 18339364187788583670", "9981440 41 17689428713015015672", "9999458 23 18186802486773498846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33224, 10, -2 }, { 728, 10, -2 }, { 251, 10, -2 }, { 6, 10, -1 }, { 376, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -7, 10, -2 }, { -1, 10, -2 }, { -163, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 739992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1805, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 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 { "19", "1 -0.28", "10 -0.17", "11 -0.15", "12 -0.04", "13 0.14", "14 -0.14", "15 0.14", "16 0.71", "17 0.18", "18 0.15", "19 0.15", "2 -0.23", "23 0.15", "3 -0.57", "4 0.03", "6 0.14", "7 -0.14", "8 0.08", "9 -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 { 0, 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 acceptor", "1 3 acceptor", "5 1 5 6 11 12 rings", "6 2 4 8 10 14 16 rings", "6 4 5 6 7 8 9 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 1 } } }