PC-Compounds ::= { { id { id cid 208902 }, 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, 36, 37, 38, 39, 40 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 15, 17, 14, 17, 35, 5, 6, 9, 20, 8, 10, 7, 21, 22, 8, 23, 24, 13, 14, 25, 26, 11, 12, 15, 27, 28, 16, 16, 29, 30, 31, 32, 33, 34, 18, 19, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 20, parity clockwise, type tetrahedral } }, 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, 36, 37, 38, 39, 40 }, conformers { { x { { 34422, 10, -4 }, { -40171, 10, -4 }, { -30693, 10, -4 }, { -1069, 10, -4 }, { 12803, 10, -4 }, { 198, 10, -3 }, { 14746, 10, -4 }, { 2179, 10, -3 }, { -9074, 10, -4 }, { 17513, 10, -4 }, { 10805, 10, -4 }, { 31008, 10, -4 }, { 35302, 10, -4 }, { -22955, 10, -4 }, { 21671, 10, -4 }, { 40052, 10, -4 }, { -38543, 10, -4 }, { -45233, 10, -4 }, { -54353, 10, -4 }, { -6339, 10, -4 }, { -6314, 10, -4 }, { 3861, 10, -4 }, { 12465, 10, -4 }, { 20478, 10, -4 }, { -10279, 10, -4 }, { -3678, 10, -4 }, { 1452, 10, -4 }, { 9133, 10, -4 }, { 42048, 10, -4 }, { -22516, 10, -4 }, { -28355, 10, -4 }, { 19738, 10, -4 }, { 22274, 10, -4 }, { 50522, 10, -4 }, { -30019, 10, -4 }, { -37437, 10, -4 }, { -51048, 10, -4 }, { -48767, 10, -4 }, { -58991, 10, -4 }, { -62321, 10, -4 } }, y { { -23525, 10, -4 }, { -10917, 10, -4 }, { 8849, 10, -4 }, { 10635, 10, -4 }, { 5054, 10, -4 }, { 25734, 10, -4 }, { 28248, 10, -4 }, { 15136, 10, -4 }, { 5636, 10, -4 }, { -7791, 10, -4 }, { -20285, 10, -4 }, { -10355, 10, -4 }, { 12535, 10, -4 }, { 11878, 10, -4 }, { -30324, 10, -4 }, { -474, 10, -4 }, { -2322, 10, -4 }, { -284, 10, -3 }, { -14872, 10, -4 }, { 8647, 10, -4 }, { 31952, 10, -4 }, { 28474, 10, -4 }, { 30018, 10, -4 }, { 36627, 10, -4 }, { -5232, 10, -4 }, { 7598, 10, -4 }, { -22291, 10, -4 }, { -20316, 10, -4 }, { 2047, 10, -3 }, { 22765, 10, -4 }, { 7896, 10, -4 }, { -34624, 10, -4 }, { -38564, 10, -4 }, { -2789, 10, -4 }, { 15368, 10, -4 }, { -3132, 10, -4 }, { 6345, 10, -4 }, { -24218, 10, -4 }, { -14878, 10, -4 }, { -14768, 10, -4 } }, z { { -816, 10, -4 }, { -9227, 10, -4 }, { -1634, 10, -4 }, { -1113, 10, -4 }, { 311, 10, -4 }, { -227, 10, -3 }, { 5849, 10, -4 }, { 4223, 10, -4 }, { -13044, 10, -4 }, { -1093, 10, -4 }, { -5235, 10, -4 }, { 1088, 10, -4 }, { 6491, 10, -4 }, { -13868, 10, -4 }, { -1382, 10, -4 }, { 4762, 10, -4 }, { -61, 10, -3 }, { 13002, 10, -4 }, { 14567, 10, -4 }, { 8305, 10, -4 }, { 126, 10, -3 }, { -1275, 10, -3 }, { 1641, 10, -3 }, { 1783, 10, -4 }, { -12426, 10, -4 }, { -22395, 10, -4 }, { 52, 10, -4 }, { -16053, 10, -4 }, { 9542, 10, -4 }, { -14831, 10, -4 }, { -22526, 10, -4 }, { 8531, 10, -4 }, { -8567, 10, -4 }, { 6397, 10, -4 }, { 6128, 10, -4 }, { 20703, 10, -4 }, { 14403, 10, -4 }, { 134, 10, -2 }, { 24478, 10, -4 }, { 7056, 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 "0003300600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 427037, 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 { 35702, 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 { "10064457 181 18127132098240029523", "10493431 412 18126555958922648896", "10967382 1 18341036476655439244", "114674 6 18259989279670462771", "11552529 35 17844804996261515383", "11796584 16 17024290943181213554", "12035758 1 18339910628509965272", "12363563 72 17023188266653176249", "12506688 2 18338514119091712956", "12553582 1 18270954648809070894", "12596602 18 17131552846815225683", "12633257 1 18410571829426431323", "12892183 10 18272938223931565345", "13140716 1 18125421250116613784", "13402501 40 18259990387708487531", "13533116 47 18340774840591819227", "13544653 18 18408322159947822469", "13911882 115 18261403281287185106", "13941206 138 14236342540743519191", "14251705 54 18338232661294819564", "14252887 29 18408323293513376449", "14386348 63 17967250910402976099", "14790565 3 18050288360537097588", "14863182 85 18410301328307264454", "15375462 189 18131344211216635105", "15422964 175 18335980878787993853", "15475509 84 17702107954230084977", "16945 1 18198319824594807060", "18785283 64 18190743231190481624", "20645477 70 18264469802548658845", "21197605 99 17905616845479422419", "21427221 339 17703242723655109019", "21673915 165 18268706293759876631", "221490 88 18266176128609932686", "23557571 272 17531793667670165437", "2748010 2 17910650104820807100", "33824 294 18410852187695528234", "3737641 26 18198915712220132278", "458136 41 18266182918578947724", "5104073 3 18339354150481571280", "5282274 181 18193000532872804971", "5352402 22 18335990826306414523", "7097593 13 18273217504211408573", "9795274 37 17826789231393394203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 906, 10, -2 }, { 304, 10, -2 }, { 113, 10, -2 }, { 1204, 10, -2 }, { 53, 10, -2 }, { -2, 10, -2 }, { 413, 10, -2 }, { 344, 10, -2 }, { -245, 10, -2 }, { 1, 10, -2 }, { 125, 10, -2 }, { -4, 10, -2 }, { 128, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 798933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2113, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 2, 17, 8, 7, 19, 18, 12, 9, 4, 3, 16, 15, 11, 13, 6, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.14", "11 0.14", "12 0.08", "13 -0.15", "14 0.3", "15 0.28", "16 -0.15", "17 0.57", "18 0.06", "2 -0.57", "29 0.15", "3 -0.73", "34 0.15", "35 0.37", "4 0.14", "5 -0.14", "7 0.14", "8 -0.14" } }, { 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 { 62, 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 { "7", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 donor", "5 1 10 11 12 15 rings", "5 4 5 6 7 8 rings", "6 5 8 10 12 13 16 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }