PC-Compounds ::= { { id { id cid 5723 }, 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 }, element { f, f, o, o, o, n, n, 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, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 18, 19 }, aid2 { 19, 19, 10, 18, 12, 19, 17, 7, 11, 17, 25, 9, 11, 13, 10, 20, 12, 15, 14, 14, 21, 22, 16, 23, 17, 24, 26, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, 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, 25, 26, 27, 28, 29 }, conformers { { x { { 5411, 10, -3 }, { 4471, 10, -3 }, { 20892, 10, -4 }, { 35188, 10, -4 }, { -60772, 10, -4 }, { -27816, 10, -4 }, { -41329, 10, -4 }, { -6285, 10, -4 }, { 473, 10, -4 }, { 14406, 10, -4 }, { -21135, 10, -4 }, { 21582, 10, -4 }, { 89, 10, -3 }, { 14823, 10, -4 }, { -27284, 10, -4 }, { -40591, 10, -4 }, { -48494, 10, -4 }, { 24547, 10, -4 }, { 42086, 10, -4 }, { -4966, 10, -4 }, { -3984, 10, -4 }, { 20002, 10, -4 }, { -21422, 10, -4 }, { -45879, 10, -4 }, { -46131, 10, -4 }, { 15639, 10, -4 }, { 31346, 10, -4 }, { 29686, 10, -4 }, { 3698, 10, -3 } }, y { { -6223, 10, -4 }, { -20404, 10, -4 }, { 23725, 10, -4 }, { -108, 10, -4 }, { -2176, 10, -4 }, { 8799, 10, -4 }, { 8207, 10, -4 }, { -672, 10, -4 }, { 1152, 10, -3 }, { 11755, 10, -4 }, { -923, 10, -4 }, { -206, 10, -4 }, { -12633, 10, -4 }, { -124, 10, -2 }, { -1239, 10, -3 }, { -12679, 10, -4 }, { -1862, 10, -4 }, { 29589, 10, -4 }, { -10919, 10, -4 }, { 20934, 10, -4 }, { -22336, 10, -4 }, { -21933, 10, -4 }, { -20059, 10, -4 }, { -20648, 10, -4 }, { 1599, 10, -3 }, { 31669, 10, -4 }, { 2301, 10, -3 }, { 39026, 10, -4 }, { -15269, 10, -4 } }, z { { -7213, 10, -4 }, { 6332, 10, -4 }, { 2819, 10, -4 }, { 3157, 10, -4 }, { -1282, 10, -4 }, { 5962, 10, -4 }, { 5193, 10, -4 }, { 1273, 10, -4 }, { 1738, 10, -4 }, { 237, 10, -3 }, { 59, 10, -3 }, { 2533, 10, -4 }, { 1436, 10, -4 }, { 2064, 10, -4 }, { -6467, 10, -4 }, { -7029, 10, -4 }, { -826, 10, -4 }, { -9659, 10, -4 }, { -2992, 10, -4 }, { 1551, 10, -4 }, { 1507, 10, -4 }, { 2529, 10, -4 }, { -11339, 10, -4 }, { -12122, 10, -4 }, { 9596, 10, -4 }, { -15671, 10, -4 }, { -15165, 10, -4 }, { -7636, 10, -4 }, { -11657, 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 "0000165B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 729627, 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 { 35527, 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 18202559596775547263", "10366900 7 17385443207004267097", "11471102 20 18408321103185446352", "12236239 1 18131069346843166715", "12403259 415 17749100111123592901", "12616971 3 18202002162103167111", "12916754 54 18409445929856756751", "13288520 33 18273216374160256087", "13690532 89 18412543189118194546", "13862211 1 18410571743585217906", "14115302 16 17917992806115213523", "14911166 2 18334297569662225970", "15196674 1 18341047536233311927", "15342168 16 17752205243482246469", "15375358 24 11527946781044190735", "15442244 35 18413108355179931489", "15536298 74 18271803570538254512", "17492 89 18196087970098139191", "1813 80 18337117752699950150", "18186145 218 18041549338897075415", "18222031 100 18341896260430975514", "19422 9 18271525402897163439", "200 152 18130784568962862859", "20279233 1 14405188391348787325", "20612939 158 18335424603118792045", "20645477 70 18337106860346473343", "21267235 1 18341900701511678979", "21503847 285 18187643626285913665", "21709351 56 18410285900811065565", "221490 88 18264494055780924027", "22182313 1 18042942381485968124", "2255824 54 18334855052101037674", "23402539 116 18341326687590660478", "23557571 272 14907913651519795049", "23558518 356 17536311793140707138", "23559900 14 18341607165559783314", "29717793 49 18060415829211996373", "312423 11 18341624762410072993", "335352 9 18413388722661358215", "350125 39 18410576150401050461", "4214541 1 18342738494996332321", "465052 167 18411985758082087303", "474 4 18043248135901973661", "5104073 3 18272089456937067251", "542803 24 14706924025969919535", "58051976 100 18410854391135375791", "633830 44 18041551555200439971", "67856867 119 18199742716520195048", "7364860 26 18270398425233533120", "7495541 125 17822018639402638954", "77779 3 18339359773004899215", "9709674 26 18265333000638786787", "9971528 1 18341607127443245120", "9981440 41 17475784828798199880", "9999458 23 18113898290394202366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34889, 10, -2 }, { 1084, 10, -2 }, { 217, 10, -2 }, { 78, 10, -2 }, { 542, 10, -2 }, { 127, 10, -2 }, { 9, 10, -2 }, { -302, 10, -2 }, { 112, 10, -2 }, { -259, 10, -2 }, { 31, 10, -2 }, { -8, 10, -2 }, { 8, 10, -2 }, { -85, 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 { 746797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1938, 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, 35, 34, 22, 20, 7, 29, 32, 38, 3, 16, 36, 6, 25, 11, 33, 26, 2, 30, 27, 37, 13, 12, 15, 14, 19, 17, 28, 23, 31, 24, 5, 8, 9, 18, 10, 21, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.34", "10 0.08", "11 0.35", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.14", "17 0.62", "18 0.28", "19 0.96", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "3 -0.36", "4 -0.36", "5 -0.57", "6 -0.51", "7 -0.37", "8 0.09", "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 { 4, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 6 7 11 15 16 17 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }