PC-Compounds ::= { { id { id cid 5522 }, 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, 41, 42, 43, 44, 45, 46 }, element { o, o, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 17, 21, 17, 7, 10, 25, 6, 9, 16, 9, 13, 14, 8, 11, 9, 14, 12, 23, 24, 13, 17, 15, 26, 27, 18, 28, 19, 29, 30, 20, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 22, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 21483, 10, -4 }, { 19385, 10, -4 }, { 10835, 10, -4 }, { -34551, 10, -4 }, { -22158, 10, -4 }, { -32594, 10, -4 }, { 11, 10, -3 }, { -13, 10, -1 }, { -23173, 10, -4 }, { 10856, 10, -4 }, { 1634, 10, -4 }, { 25096, 10, -4 }, { -9459, 10, -4 }, { -19468, 10, -4 }, { 33857, 10, -4 }, { -47833, 10, -4 }, { 14832, 10, -4 }, { -7805, 10, -4 }, { 4777, 10, -3 }, { -50728, 10, -4 }, { 3459, 10, -3 }, { 40323, 10, -4 }, { 6394, 10, -4 }, { 5219, 10, -4 }, { 18261, 10, -4 }, { 29702, 10, -4 }, { 24674, 10, -4 }, { -15495, 10, -4 }, { 29196, 10, -4 }, { 34795, 10, -4 }, { -48792, 10, -4 }, { -54997, 10, -4 }, { -17414, 10, -4 }, { -3922, 10, -4 }, { -1046, 10, -4 }, { 53862, 10, -4 }, { 47293, 10, -4 }, { 52833, 10, -4 }, { -49894, 10, -4 }, { -60862, 10, -4 }, { -43697, 10, -4 }, { 40991, 10, -4 }, { 33961, 10, -4 }, { 50359, 10, -4 }, { 33909, 10, -4 }, { 40832, 10, -4 } }, y { { 18093, 10, -4 }, { 19893, 10, -4 }, { -11737, 10, -4 }, { -6226, 10, -4 }, { 14509, 10, -4 }, { -19503, 10, -4 }, { -3246, 10, -4 }, { -8051, 10, -4 }, { 1111, 10, -4 }, { -25728, 10, -4 }, { 10724, 10, -4 }, { -31212, 10, -4 }, { 18798, 10, -4 }, { -20556, 10, -4 }, { -24296, 10, -4 }, { -1153, 10, -4 }, { 16629, 10, -4 }, { 33674, 10, -4 }, { -30416, 10, -4 }, { 248, 10, -4 }, { 23815, 10, -4 }, { 24629, 10, -4 }, { -27307, 10, -4 }, { -31445, 10, -4 }, { -8324, 10, -4 }, { -30083, 10, -4 }, { -41966, 10, -4 }, { -30515, 10, -4 }, { -25147, 10, -4 }, { -13608, 10, -4 }, { 8532, 10, -4 }, { -8, 10, -1 }, { 38629, 10, -4 }, { 3739, 10, -3 }, { 36612, 10, -4 }, { -25341, 10, -4 }, { -41038, 10, -4 }, { -29463, 10, -4 }, { -9403, 10, -4 }, { 4074, 10, -4 }, { 7164, 10, -4 }, { 17518, 10, -4 }, { 33851, 10, -4 }, { 2897, 10, -3 }, { 30733, 10, -4 }, { 14674, 10, -4 } }, z { { 4915, 10, -4 }, { -17938, 10, -4 }, { -7528, 10, -4 }, { 576, 10, -4 }, { -637, 10, -4 }, { -358, 10, -4 }, { -5289, 10, -4 }, { -3234, 10, -4 }, { -1062, 10, -4 }, { -3992, 10, -4 }, { -4922, 10, -4 }, { -3684, 10, -4 }, { -264, 10, -3 }, { -2678, 10, -4 }, { 6794, 10, -4 }, { 3099, 10, -4 }, { -6929, 10, -4 }, { -2253, 10, -4 }, { 7312, 10, -4 }, { 17945, 10, -4 }, { 4257, 10, -4 }, { 18245, 10, -4 }, { 5897, 10, -4 }, { -11438, 10, -4 }, { -13537, 10, -4 }, { -13579, 10, -4 }, { -1563, 10, -4 }, { -3863, 10, -4 }, { 1668, 10, -3 }, { 456, 10, -3 }, { -1926, 10, -4 }, { -1578, 10, -4 }, { -468, 10, -4 }, { -11789, 10, -4 }, { 5842, 10, -4 }, { 14856, 10, -4 }, { 9915, 10, -4 }, { -2348, 10, -4 }, { 23055, 10, -4 }, { 19495, 10, -4 }, { 22706, 10, -4 }, { -202, 10, -3 }, { -94, 10, -4 }, { 18113, 10, -4 }, { 24688, 10, -4 }, { 22779, 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 "0000159200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 468233, 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 { 40705, 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 { "10967382 1 18410864286755473303", "1100329 8 17836368146571681025", "11132069 177 18266742561708172965", "11578080 2 17314497150565848190", "11680986 33 18264197033091206213", "12553582 1 18266753397821256687", "12839892 36 18049151460780737954", "13140716 1 18411142437454500507", "14022349 108 18411983571985613386", "14178342 30 18126008406320916859", "14739800 52 17489588982673264793", "14790565 3 17977111480388431764", "15420108 30 17988077910663413799", "15475509 35 17386306319606617315", "1813 80 17385721374924776996", "20028762 73 17263289930132997910", "20510252 161 16971104065732242662", "20600515 1 17690287002172808468", "20642791 268 17702110166454401915", "20739085 24 18121249557082901593", "20905425 154 18341058449523477196", "21421861 104 18336844008215907592", "22182313 1 18187639168479145661", "2297311 6 18052266094398483878", "23366157 5 18114189661054697542", "23419403 2 18043510768651215006", "23557571 272 17910403792720672462", "23559900 14 18334294249399104046", "25147074 1 18130785698808761535", "2748010 2 18336551504396625549", "350125 39 18266467516181472821", "352729 6 16968016636733905407", "43471831 8 18265891539713146326", "5104073 3 18341069458178999339", "58807428 26 18268145538312755920", "59755656 215 18408885152851092316", "69474 34 18340484443918540827", "7364860 26 18413110558603623438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42109, 10, -2 }, { 846, 10, -2 }, { 44, 10, -1 }, { 119, 10, -2 }, { 237, 10, -2 }, { 19, 10, -2 }, { -32, 10, -2 }, { -322, 10, -2 }, { -479, 10, -2 }, { -554, 10, -2 }, { -19, 10, -2 }, { -28, 10, -2 }, { 53, 10, -2 }, { 37, 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 { 87192, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2436, 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, 45, 57, 52, 55, 36, 13, 25, 31, 5, 37, 28, 18, 49, 40, 54, 26, 53, 43, 32, 48, 44, 19, 11, 17, 35, 16, 24, 50, 27, 33, 42, 34, 14, 9, 29, 23, 39, 46, 41, 51, 20, 21, 22, 38, 56, 12, 47, 4, 8, 7, 15, 3, 2, 10, 6, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "10 0.37", "11 0.09", "13 0.17", "14 0.14", "16 0.26", "17 0.63", "18 0.14", "2 -0.57", "21 0.28", "25 0.4", "28 0.15", "3 -0.87", "4 0.31", "5 -0.57", "6 -0.71", "7 0.1", "9 0.11" } }, { 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 { 8, 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 19 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 6 acceptor", "3 4 5 9 cation", "5 4 6 8 9 14 rings", "6 5 7 8 9 11 13 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 17 } } }