PC-Compounds ::= { { id { id cid 23035 }, 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 }, element { o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 11, 31, 12, 32, 5, 9, 21, 6, 10, 22, 6, 11, 12, 9, 11, 13, 10, 12, 14, 15, 16, 17, 23, 18, 24, 19, 25, 20, 26, 19, 27, 20, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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, 30, 31, 32 }, conformers { { x { { 11223, 10, -4 }, { -11223, 10, -4 }, { 14925, 10, -4 }, { -14925, 10, -4 }, { 7073, 10, -4 }, { -7073, 10, -4 }, { 28793, 10, -4 }, { -28793, 10, -4 }, { 28234, 10, -4 }, { -28235, 10, -4 }, { 15368, 10, -4 }, { -15368, 10, -4 }, { 41406, 10, -4 }, { -41406, 10, -4 }, { 39704, 10, -4 }, { -39704, 10, -4 }, { 52964, 10, -4 }, { -52964, 10, -4 }, { 52103, 10, -4 }, { -52102, 10, -4 }, { 11546, 10, -4 }, { -11546, 10, -4 }, { 42252, 10, -4 }, { -42252, 10, -4 }, { 39042, 10, -4 }, { -39042, 10, -4 }, { 6272, 10, -3 }, { -6272, 10, -3 }, { 61209, 10, -4 }, { -61209, 10, -4 }, { 18852, 10, -4 }, { -18852, 10, -4 } }, y { { -2412, 10, -3 }, { 2412, 10, -3 }, { 10838, 10, -4 }, { -10838, 10, -4 }, { -377, 10, -4 }, { 377, 10, -4 }, { -6637, 10, -4 }, { 6637, 10, -4 }, { 7317, 10, -4 }, { -7317, 10, -4 }, { -11354, 10, -4 }, { 11354, 10, -4 }, { -12919, 10, -4 }, { 12918, 10, -4 }, { 15336, 10, -4 }, { -15336, 10, -4 }, { -5026, 10, -4 }, { 5025, 10, -4 }, { 8882, 10, -4 }, { -8882, 10, -4 }, { 20367, 10, -4 }, { -20367, 10, -4 }, { -23748, 10, -4 }, { 23748, 10, -4 }, { 26164, 10, -4 }, { -26164, 10, -4 }, { -9816, 10, -4 }, { 9815, 10, -4 }, { 14819, 10, -4 }, { -14819, 10, -4 }, { -30158, 10, -4 }, { 30158, 10, -4 } }, z { { 34, 10, -4 }, { 35, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { 23, 10, -4 }, { 23, 10, -4 }, { 5, 10, -4 }, { 5, 10, -4 }, { -6, 10, -4 }, { -6, 10, -4 }, { 23, 10, -4 }, { 23, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -26, 10, -4 }, { -25, 10, -4 }, { -22, 10, -4 }, { -23, 10, -4 }, { -33, 10, -4 }, { -33, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { -35, 10, -4 }, { -33, 10, -4 }, { -28, 10, -4 }, { -3, 10, -3 }, { -49, 10, -4 }, { -47, 10, -4 }, { 31, 10, -4 }, { 31, 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 "000059FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 352797, 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 { 50934, 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 { "10 15 18338786932275020160", "10616163 171 18411982485723300063", "11578080 2 16880182304872728383", "12107183 9 17689997834318781520", "12236239 1 18410855464423129116", "12403259 415 18410565198107877604", "13167823 11 18410290311178190010", "13288520 33 18412265025756272503", "13862211 1 18410851074977459367", "14341114 176 18409173207411550042", "14528608 73 18411419544185142548", "14790565 3 18411987978622260321", "15196674 1 18410575088958046209", "15788980 27 18259706700527693761", "17492 89 18266457616203124058", "17834072 33 18341894112366974918", "17844677 252 18412270531609440536", "1813 80 17168148922702981077", "18681886 176 18411696625879846736", "19489759 90 16587738729381382965", "200 152 18201998828765388227", "20645477 70 18342177722407038774", "21267235 1 18410582785624070543", "21421861 104 17898286108886840019", "21709351 56 18334289872716705397", "2297311 6 18272380749823835612", "23402539 116 18412538829752698063", "23402655 69 18342737407667908551", "23557571 272 18342181037731329693", "23559900 14 18411414025067946480", "239999 70 18271812302855789398", "26918003 58 18040716982693144179", "2871803 45 18335417950272232206", "3004659 81 18335140874006586470", "335352 9 18410573950791713214", "34797466 226 17203055187175392188", "34934 24 18410006612051796871", "350125 39 18410292510818779972", "351380 180 18409166619290388234", "3545911 37 18410013229942220341", "4073 2 18041003976539683506", "4214541 1 18410575063510327105", "474 4 17749395913947867332", "474229 33 18411136961043910038", "4990 188 18059583481508322062", "5104073 3 18410575071778177977", "5283173 99 18114733833722778933", "542803 24 17385445422901358548", "59755656 215 18411986828167130894", "67856867 119 18261957474166618020", "7495541 125 17775280612140457456", "77779 3 18411419505298243588", "9709674 26 18410300181023904023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 1219, 10, -2 }, { 191, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 895693, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2008, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.51", "10 -0.15", "11 0.06", "12 0.06", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.51", "20 -0.15", "21 0.27", "22 0.27", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.45", "32 0.45", "4 0.03", "5 -0.15", "6 -0.15", "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 { 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 { "10", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "5 3 5 7 9 11 rings", "5 4 6 8 10 12 rings", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, 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 28 } } }