PC-Compounds ::= { { id { id cid 15534726 }, 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 }, element { o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 5, 13, 23, 6, 11, 16, 34, 35, 6, 9, 10, 8, 9, 14, 10, 15, 21, 22, 12, 13, 16, 17, 24, 25, 26, 27, 28, 29, 18, 19, 30, 20, 31, 20, 32, 33 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -13633, 10, -4 }, { 8468, 10, -4 }, { -185, 10, -4 }, { -24344, 10, -4 }, { 17918, 10, -4 }, { 13456, 10, -4 }, { 40859, 10, -4 }, { 36551, 10, -4 }, { 31539, 10, -4 }, { 22907, 10, -4 }, { -9028, 10, -4 }, { -23375, 10, -4 }, { -5049, 10, -4 }, { 55404, 10, -4 }, { 4635, 10, -3 }, { -30551, 10, -4 }, { -29674, 10, -4 }, { -44059, 10, -4 }, { -43181, 10, -4 }, { -50373, 10, -4 }, { 34801, 10, -4 }, { 19517, 10, -4 }, { 11736, 10, -4 }, { 60616, 10, -4 }, { 57079, 10, -4 }, { 59951, 10, -4 }, { 4135, 10, -3 }, { 53032, 10, -4 }, { 5228, 10, -3 }, { -24173, 10, -4 }, { -49784, 10, -4 }, { -48098, 10, -4 }, { -60889, 10, -4 }, { -29722, 10, -4 }, { -14558, 10, -4 } }, y { { 25548, 10, -4 }, { 19328, 10, -4 }, { -73, 10, -2 }, { -2061, 10, -4 }, { 9038, 10, -4 }, { -415, 10, -3 }, { 1671, 10, -4 }, { -11563, 10, -4 }, { 12031, 10, -4 }, { -14459, 10, -4 }, { 2206, 10, -4 }, { -1451, 10, -4 }, { 16877, 10, -4 }, { 4983, 10, -4 }, { -22834, 10, -4 }, { -3455, 10, -4 }, { -2877, 10, -4 }, { -6893, 10, -4 }, { -6316, 10, -4 }, { -8324, 10, -4 }, { 22384, 10, -4 }, { -24779, 10, -4 }, { 28938, 10, -4 }, { 1459, 10, -4 }, { 1579, 10, -3 }, { 462, 10, -4 }, { -32556, 10, -4 }, { -22, 10, -1 }, { -22934, 10, -4 }, { -1334, 10, -4 }, { -8487, 10, -4 }, { -7429, 10, -4 }, { -11002, 10, -4 }, { -3563, 10, -4 }, { 37, 10, -3 } }, z { { -1982, 10, -4 }, { -265, 10, -4 }, { -1658, 10, -4 }, { 22629, 10, -4 }, { -254, 10, -4 }, { -1084, 10, -4 }, { 313, 10, -4 }, { -524, 10, -4 }, { 447, 10, -4 }, { -1214, 10, -4 }, { -1507, 10, -4 }, { -1769, 10, -4 }, { -1187, 10, -4 }, { 1044, 10, -4 }, { -704, 10, -4 }, { 10013, 10, -4 }, { -14124, 10, -4 }, { 9439, 10, -4 }, { -14697, 10, -4 }, { -2917, 10, -4 }, { 1067, 10, -4 }, { -1842, 10, -4 }, { 131, 10, -4 }, { -7917, 10, -4 }, { 1715, 10, -4 }, { 9919, 10, -4 }, { -1425, 10, -4 }, { -9337, 10, -4 }, { 8499, 10, -4 }, { -23371, 10, -4 }, { 18542, 10, -4 }, { -24317, 10, -4 }, { -3365, 10, -4 }, { 31064, 10, -4 }, { 23325, 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 "00ED0A8600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 740968, 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 { 40627, 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 { "10366900 7 18410577310041740184", "11796584 16 16660636350186926938", "12107183 9 16697545696911166522", "12236239 1 17775287188125894327", "12363563 72 18334863792016567622", "12553582 1 18342174483726942718", "12596602 18 17060055986342958482", "12633257 1 15841278124926334563", "13140716 1 18051410961971678472", "13544653 18 18407761425891603260", "13760787 5 18411140259578501316", "13862211 1 18411412925915053726", "14386348 63 18040437715087063034", "15196674 1 18339078190480056372", "15375358 24 17968093148514214026", "15375462 189 18131633404365549944", "17357779 13 18261663827146790301", "17492 89 18195524797149251342", "1813 80 18270697414427435900", "18186145 218 17385720292566611941", "19489759 90 16515678948788324447", "200 152 18342734118018345845", "20279233 1 17821449070820289883", "20645477 70 18335415747360568142", "21033650 10 14419255397133541326", "21267235 1 18412268303396951390", "21641784 216 18114760260778059500", "221490 88 18338237038636809302", "22646028 1 17917990576963961295", "23175994 123 18113339726093026781", "23402539 116 18412259532255743613", "23559900 14 17458343039928918626", "26918003 58 18040152937301470746", "2871803 45 18260264118879911290", "312423 11 18338528434734629796", "3286 77 17346870161284460090", "34797466 226 16515981323292513502", "474 4 17700120290889652368", "4921388 177 15936700319537266473", "5104073 3 18268423547799465960", "5283173 99 17896025577563170229", "573450 72 17060340721315929859", "602551 16 15195274378409085934", "77492 1 17703796976526654509", "9709674 26 18335423426671993738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 1097, 10, -2 }, { 186, 10, -2 }, { 113, 10, -2 }, { 209, 10, -2 }, { 48, 10, -2 }, { 3, 10, -1 }, { -416, 10, -2 }, { -26, 10, -2 }, { 147, 10, -2 }, { -12, 10, -2 }, { -169, 10, -2 }, { -17, 10, -2 }, { 2, 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 { 861922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2098, 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 "2012.02.08" }, value ivec { 1, 6, 3, 5, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 0.36", "12 0.09", "13 0.63", "14 0.14", "15 0.14", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 0.15", "22 0.15", "23 0.37", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 -0.9", "5 0.12", "6 0.18", "7 -0.14", "8 -0.14", "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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 12 16 17 18 19 20 rings", "6 2 3 5 6 11 13 rings", "6 5 6 7 8 9 10 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 6 } } }