PC-Compounds ::= { { id { id cid 11077 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16 }, aid2 { 8, 9, 5, 14, 24, 17, 6, 7, 8, 10, 9, 11, 12, 13, 15, 18, 16, 19, 14, 20, 17, 21, 15, 22, 17, 23 }, order { single, single, single, single, single, double, single, double, double, single, single, single, single, double, double, single, double, single, double, 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 }, conformers { { x { { 428, 10, -4 }, { -708, 10, -4 }, { 47826, 10, -4 }, { -46653, 10, -4 }, { -635, 10, -4 }, { 11923, 10, -4 }, { -11811, 10, -4 }, { 11896, 10, -4 }, { -11628, 10, -4 }, { 24048, 10, -4 }, { -25086, 10, -4 }, { 23967, 10, -4 }, { -23068, 10, -4 }, { 3606, 10, -3 }, { 36097, 10, -4 }, { -36408, 10, -4 }, { -36249, 10, -4 }, { 24358, 10, -4 }, { -25527, 10, -4 }, { 23888, 10, -4 }, { -23037, 10, -4 }, { 45498, 10, -4 }, { -4606, 10, -3 }, { 45929, 10, -4 } }, y { { -14187, 10, -4 }, { 27192, 10, -4 }, { -13649, 10, -4 }, { -14173, 10, -4 }, { 14431, 10, -4 }, { 7196, 10, -4 }, { 7439, 10, -4 }, { -6734, 10, -4 }, { -7414, 10, -4 }, { 14179, 10, -4 }, { 14112, 10, -4 }, { -13751, 10, -4 }, { -1433, 10, -3 }, { -6808, 10, -4 }, { 7135, 10, -4 }, { 7052, 10, -4 }, { -7689, 10, -4 }, { 25038, 10, -4 }, { 24945, 10, -4 }, { -24624, 10, -4 }, { -25183, 10, -4 }, { 12587, 10, -4 }, { 11992, 10, -4 }, { -23189, 10, -4 } }, z { { -14, 10, -4 }, { -6, 10, -4 }, { 13, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { -7, 10, -4 }, { -2, 10, -4 }, { -12, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { -8, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { 1, 10, -3 }, { 1, 10, -3 }, { 9, 10, -4 }, { 7, 10, -4 }, { 6, 10, -4 }, { -11, 10, -4 }, { -2, 10, -4 }, { 2, 10, -3 }, { 15, 10, -4 }, { 8, 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 "00002B4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 490069, 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 { 35583, 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 { "10062212 137 18411411791764119115", "10608611 8 18410852165899178537", "10618630 7 18409730659970447308", "10967382 1 18338516464143817478", "11132069 177 18411975853934514344", "11471102 20 18409726300504795374", "11543360 7 15647344077358616495", "11806522 49 18337389460831397439", "12032990 46 18410857663451665895", "13140716 1 18411703157834105112", "13221675 6 18410572885645241026", "13288520 33 18340208497065640206", "13296908 3 18410573989451693189", "13690532 89 18410574006953439171", "13862211 1 18410851066382542342", "14115302 16 17676495002859856119", "14144814 61 18411138043396358507", "15196674 1 18410856563934854309", "15375462 189 18186802430991626363", "15442244 35 18411420600562584784", "15536298 74 18342457062668581768", "16945 1 18194683653019524388", "17802600 8 18410851066381918731", "17804303 29 18341615905834087084", "18186145 218 17748820821652174270", "18522853 276 18413388756641353129", "19422 9 18410579487025844717", "200 152 18131343133844267903", "20510252 161 18272370853971337441", "20645477 70 18412262848007880750", "21029758 11 18341325669646455489", "21267235 1 18410582785545163619", "21501502 16 18410860957707640040", "21501925 9 18410567405541128658", "221490 88 18191031294398630466", "2334 1 18410575123323072324", "23402539 116 18343012272748200479", "23463225 33 18409730664165194292", "23559900 14 18412821370419537024", "2748010 2 18411134744682205092", "2871803 45 18261104188676333799", "335352 9 18266740173310470933", "4214541 1 18410856529733429953", "465052 167 18269562805049901967", "474 4 17096377318280548516", "5104073 3 18411700984580556472", "537710 114 18337960085543392556", "69090 78 18271803549116321447", "7364860 26 18197216064532550112", "8809292 202 18261116282961478162", "9709674 26 18411425002920355182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32139, 10, -2 }, { 783, 10, -2 }, { 207, 10, -2 }, { 59, 10, -2 }, { 23, 10, -2 }, { 68, 10, -2 }, { 0, 10, 0 }, { -279, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { 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 "2012.01.18" }, value fval { 720188, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1672, 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 { "24", "1 -0.16", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.14", "14 0.08", "15 -0.15", "16 -0.14", "17 0.54", "18 0.15", "19 0.15", "2 -0.63", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.45", "3 -0.53", "4 -0.57", "5 0.66", "6 -0.03", "7 -0.02", "8 0.08", "9 0.09" } }, { 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 { "7", "1 1 acceptor", "1 2 anion", "1 3 donor", "1 4 acceptor", "6 1 5 6 7 8 9 rings", "6 6 8 10 12 14 15 rings", "6 7 9 11 13 16 17 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 3 } } }