PC-Compounds ::= { { id { id cid 11594463 }, 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 }, element { o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 21, 22 }, aid2 { 8, 12, 17, 32, 20, 5, 11, 25, 6, 7, 8, 10, 12, 13, 23, 24, 10, 11, 14, 21, 15, 16, 19, 26, 17, 27, 18, 28, 20, 29, 18, 30, 20, 31, 22, 33 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, triple, 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 }, conformers { { x { { -2184, 10, -3 }, { 58085, 10, -4 }, { -603, 10, -2 }, { 2971, 10, -4 }, { -5993, 10, -4 }, { -74, 10, -4 }, { -19508, 10, -4 }, { -10169, 10, -4 }, { 22453, 10, -4 }, { 13308, 10, -4 }, { 16895, 10, -4 }, { -27983, 10, -4 }, { -26122, 10, -4 }, { 36383, 10, -4 }, { 25248, 10, -4 }, { -41345, 10, -4 }, { 44605, 10, -4 }, { 39051, 10, -4 }, { -39463, 10, -4 }, { -48074, 10, -4 }, { 18683, 10, -4 }, { 23187, 10, -4 }, { -627, 10, -3 }, { -13059, 10, -4 }, { -598, 10, -4 }, { -20261, 10, -4 }, { 41071, 10, -4 }, { 21021, 10, -4 }, { -47608, 10, -4 }, { 45351, 10, -4 }, { -44303, 10, -4 }, { 62217, 10, -4 }, { 27184, 10, -4 } }, y { { -19535, 10, -4 }, { 7621, 10, -4 }, { 7408, 10, -4 }, { 1353, 10, -3 }, { 2998, 10, -4 }, { -10576, 10, -4 }, { 4313, 10, -4 }, { -21652, 10, -4 }, { -916, 10, -4 }, { -12613, 10, -4 }, { 11992, 10, -4 }, { -7474, 10, -4 }, { 17353, 10, -4 }, { -2223, 10, -4 }, { 23252, 10, -4 }, { -6566, 10, -4 }, { 9065, 10, -4 }, { 21782, 10, -4 }, { 18522, 10, -4 }, { 6521, 10, -4 }, { -25842, 10, -4 }, { -3696, 10, -3 }, { -31432, 10, -4 }, { -22434, 10, -4 }, { 22983, 10, -4 }, { 26415, 10, -4 }, { -12003, 10, -4 }, { 33243, 10, -4 }, { -15215, 10, -4 }, { 30634, 10, -4 }, { 28189, 10, -4 }, { 16426, 10, -4 }, { -46825, 10, -4 } }, z { { 467, 10, -3 }, { 2646, 10, -4 }, { 177, 10, -4 }, { -1958, 10, -4 }, { -1179, 10, -4 }, { -1373, 10, -4 }, { -33, 10, -3 }, { -3246, 10, -4 }, { -1, 10, -3 }, { -656, 10, -4 }, { -94, 10, -3 }, { 1921, 10, -4 }, { -1129, 10, -4 }, { 1191, 10, -4 }, { -792, 10, -4 }, { 2311, 10, -4 }, { 1404, 10, -4 }, { 385, 10, -4 }, { -932, 10, -4 }, { 418, 10, -4 }, { -1103, 10, -4 }, { -1474, 10, -4 }, { -29, 10, -3 }, { -13815, 10, -4 }, { -2242, 10, -4 }, { -2123, 10, -4 }, { 1968, 10, -4 }, { -1533, 10, -4 }, { 4198, 10, -4 }, { 529, 10, -4 }, { -1721, 10, -4 }, { 2622, 10, -4 }, { -1804, 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 "00B0EADF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732373, 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 { 50826, 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 { "10411042 1 17762619486708156934", "10616163 171 18337391655164306643", "10967382 1 18410575054624701164", "11370993 70 18410854386391638649", "11578080 2 16662596671923860182", "11680986 33 18336558126698105915", "12107183 9 17622170062067172545", "12173636 292 18195522829795124100", "12236239 1 17703790293510205581", "12403259 226 17974005051138935565", "12592029 89 18410577288334898946", "12788726 201 17252578484224225442", "13140716 1 18266737059701982080", "138480 1 17978510832473191646", "14466204 15 18411694396713121360", "14790565 3 18264495160215526396", "15196674 1 18338236075793858697", "15442244 35 18124035628756890457", "15475509 35 16733549286703455763", "15536298 74 18341333284185647423", "1601671 61 18408603660900246956", "17492 89 18411418380719406439", "18681886 176 18339357582645925328", "19591789 44 18267585882820880910", "19784866 170 18335142011455592578", "19784866 9 18412824685822793568", "200 152 18060416932855190549", "20157964 124 18410852128040596871", "20645477 70 18130791101165145278", "21033648 29 18057029415034980512", "21267235 1 18337399325964977490", "21279426 13 18268150851530173172", "21421861 104 17896874370643509618", "21452121 103 18336825295033044267", "21859007 373 17170378621121701269", "23227448 37 18341049726313166423", "23366157 5 18114186281089755310", "23402539 116 18343014536575832125", "23558518 356 17829606515586064274", "23559900 14 18268425728909927339", "335352 9 18410856560351927014", "34934 24 18412259540909358415", "350125 39 18336828701417246876", "3545911 37 18409731759577182933", "4214541 1 18409448124031624745", "42630746 31 18341895168913099078", "474 4 18410013255791275360", "5104073 3 18263372395755532137", "5265222 85 18193850460442046636", "5385378 56 18341054025628209754", "59755656 215 18409732833218637588", "6138700 20 18338803317501368310", "7364860 26 18340207388853515846", "8272917 22 18412547578559018286", "9709674 26 18408890624692525387", "9981440 41 18265048205367494346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43016, 10, -2 }, { 1029, 10, -2 }, { 315, 10, -2 }, { 63, 10, -2 }, { 41, 10, -1 }, { 214, 10, -2 }, { 0, 10, 0 }, { -501, 10, -2 }, { 76, 10, -2 }, { -23, 10, -1 }, { -16, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { 27, 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 { 969582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2228, 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 -0.36", "10 0.04", "11 0.1", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.08", "18 -0.15", "19 -0.14", "2 -0.53", "20 0.54", "21 -0.06", "22 -0.18", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.45", "33 0.18", "4 -0.6", "5 0.1", "6 -0.14", "8 0.42", "9 0.03" } }, { 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 { 6, 10, -1 } }, { 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 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 1 5 6 7 8 12 rings", "6 4 5 6 9 10 11 rings", "6 7 12 13 16 19 20 rings", "6 9 11 14 15 17 18 rings" } } }, count { heavy-atom 22, 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 11 } } }