PC-Compounds ::= { { id { id cid 901348 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 6, 8, 9, 7, 10, 21, 5, 8, 9, 7, 12, 13, 10, 11, 16, 17, 14, 22, 15, 23, 15, 24, 25, 18, 26, 19, 27, 20, 28, 20, 29, 30 }, order { double, single, single, single, single, single, single, single, double, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 30 }, conformers { { x { { -37313, 10, -4 }, { -5363, 10, -4 }, { -32321, 10, -4 }, { -8747, 10, -4 }, { 4877, 10, -4 }, { -8956, 10, -4 }, { -22735, 10, -4 }, { -14724, 10, -4 }, { 672, 10, -3 }, { -28906, 10, -4 }, { 19862, 10, -4 }, { 515, 10, -4 }, { -2701, 10, -3 }, { -3888, 10, -4 }, { -17563, 10, -4 }, { 26204, 10, -4 }, { 26224, 10, -4 }, { 38913, 10, -4 }, { 38933, 10, -4 }, { 45276, 10, -4 }, { -42153, 10, -4 }, { 11188, 10, -4 }, { -37593, 10, -4 }, { 3349, 10, -4 }, { -20855, 10, -4 }, { 21372, 10, -4 }, { 21408, 10, -4 }, { 43851, 10, -4 }, { 43888, 10, -4 }, { 5517, 10, -3 } }, y { { 22429, 10, -4 }, { 5858, 10, -4 }, { -59, 10, -4 }, { 27548, 10, -4 }, { 25181, 10, -4 }, { -7669, 10, -4 }, { -10504, 10, -4 }, { 1585, 10, -3 }, { 12142, 10, -4 }, { 1347, 10, -3 }, { 6185, 10, -4 }, { -17887, 10, -4 }, { -23777, 10, -4 }, { -31132, 10, -4 }, { -34064, 10, -4 }, { 3305, 10, -4 }, { 3316, 10, -4 }, { -2444, 10, -4 }, { -2435, 10, -4 }, { -5314, 10, -4 }, { -262, 10, -3 }, { -16472, 10, -4 }, { -26241, 10, -4 }, { -39237, 10, -4 }, { -44418, 10, -4 }, { 5479, 10, -4 }, { 5498, 10, -4 }, { -469, 10, -3 }, { -4674, 10, -4 }, { -9795, 10, -4 } }, z { { 4, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { -4, 10, -4 }, { 12078, 10, -4 }, { -12083, 10, -4 }, { 12086, 10, -4 }, { -12073, 10, -4 }, { 12, 10, -4 }, { 5, 10, -4 }, { -9, 10, -4 }, { 4, 10, -4 }, { -8, 10, -4 }, { -4, 10, -4 }, { 21574, 10, -4 }, { -21585, 10, -4 }, { 21495, 10, -4 }, { -21474, 10, -4 }, { 19, 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 "000DC0E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 585409, 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 { 43221, 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 { "10319926 262 18198035103023378034", "10411042 1 17978229683666309475", "10616163 171 18410296934571914790", "10693767 8 17986371318947430551", "10967382 1 18194402186880687651", "11582403 64 16620047762700093600", "116883 192 18197497548278264255", "12236239 1 17748830679340707276", "12553582 1 18121787393734983934", "13140716 1 18339927133721227697", "13538477 17 18260547827392512284", "13544592 145 18130232549632527702", "13583140 156 14476701722435734583", "138480 1 16825589186168905411", "1420 336 18265051525340075907", "14223421 5 17981883361015866824", "14790565 3 18267038171190841161", "15042514 8 18408606958971023683", "15309172 13 18338526222462845913", "15415430 112 18337121154366841364", "16752209 62 18336539495135179123", "16945 1 18410855503447171335", "17804303 29 18341334482375794177", "19591789 44 18123475968659032827", "20028762 73 18129946797264828471", "20261772 1 18337687389738207291", "20510252 161 18271809059321693360", "20600515 1 18341888585230063224", "20645476 183 18040727964776755518", "20871999 31 18337964484027422532", "20905425 154 18270403759219151990", "21634736 98 18044380650205768588", "22182313 1 18267884795618170399", "23184049 29 18122340443656334506", "2334 1 17617940674531758467", "23402539 116 18342728590411461836", "23557571 272 18271246140229686392", "23559900 14 18343306934213305372", "23728640 28 18409445881969045315", "2748010 2 18122898991637672525", "3084891 72 18340485547946396045", "3091708 16 9200000268424421083", "352729 6 18410864243531655941", "43471831 8 18120936105330516403", "465052 167 17824003280051193035", "54173680 148 18338236084489444275", "58807428 26 18267024951417602235", "602551 16 18412258429124394914", "7364860 26 17692528914586850623", "77492 1 17676205775730575840", "81228 2 18267018538773018211", "9709674 26 18272374165950278830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3858, 10, -1 }, { 671, 10, -2 }, { 341, 10, -2 }, { 91, 10, -2 }, { 484, 10, -2 }, { 111, 10, -2 }, { 0, 10, 0 }, { 3, 10, -1 }, { 0, 10, 0 }, { -369, 10, -2 }, { 0, 10, 0 }, { 102, 10, -2 }, { 4, 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 { 876075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2012, 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 } } } } }, 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 -0.57", "10 0.71", "11 0.05", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 -0.34", "5 -0.34", "6 -0.02", "7 0.12", "8 0.1", "9 0.13" } }, { 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 { 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 { "8", "1 1 acceptor", "1 3 donor", "3 2 4 8 cation", "3 2 5 9 cation", "5 2 4 5 8 9 rings", "6 11 16 17 18 19 20 rings", "6 2 3 6 7 8 10 rings", "6 6 7 12 13 14 15 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 2 } } }