PC-Compounds ::= { { id { id cid 68463588 }, 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 { cl, cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18 }, aid2 { 16, 18, 9, 9, 11, 25, 6, 7, 8, 9, 10, 19, 20, 11, 13, 12, 21, 22, 14, 23, 24, 15, 26, 27, 28, 16, 29, 18, 30, 31, 17, 32, 17, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 9, parity any, 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 }, conformers { { x { { 2412, 10, -3 }, { -28765, 10, -4 }, { -6614, 10, -4 }, { 8539, 10, -4 }, { -2157, 10, -4 }, { -16591, 10, -4 }, { 7345, 10, -4 }, { 2177, 10, -4 }, { -71, 10, -3 }, { -21186, 10, -4 }, { 13276, 10, -4 }, { 15949, 10, -4 }, { 10565, 10, -4 }, { -3562, 10, -3 }, { 22462, 10, -4 }, { 19846, 10, -4 }, { 25742, 10, -4 }, { -38379, 10, -4 }, { -17421, 10, -4 }, { -23266, 10, -4 }, { 2231, 10, -4 }, { -493, 10, -3 }, { -208, 10, -2 }, { -14659, 10, -4 }, { 11489, 10, -4 }, { 16328, 10, -4 }, { 18722, 10, -4 }, { 2371, 10, -3 }, { 5971, 10, -4 }, { -42295, 10, -4 }, { -38377, 10, -4 }, { 26988, 10, -4 }, { 32951, 10, -4 }, { -48917, 10, -4 }, { -36319, 10, -4 } }, y { { 34528, 10, -4 }, { 30183, 10, -4 }, { -32184, 10, -4 }, { -16033, 10, -4 }, { -11634, 10, -4 }, { -668, 10, -3 }, { -611, 10, -4 }, { -1844, 10, -3 }, { -21549, 10, -4 }, { -907, 10, -4 }, { -378, 10, -3 }, { -24637, 10, -4 }, { 11201, 10, -4 }, { 4251, 10, -4 }, { 4458, 10, -4 }, { 19727, 10, -4 }, { 16381, 10, -4 }, { 15726, 10, -4 }, { 877, 10, -4 }, { -1494, 10, -3 }, { -1128, 10, -3 }, { -26362, 10, -4 }, { -8595, 10, -4 }, { 7218, 10, -4 }, { -20321, 10, -4 }, { -3254, 10, -3 }, { -29306, 10, -4 }, { -17256, 10, -4 }, { 13723, 10, -4 }, { -4082, 10, -4 }, { 7399, 10, -4 }, { 1851, 10, -4 }, { 23075, 10, -4 }, { 18617, 10, -4 }, { 12922, 10, -4 } }, z { { 10199, 10, -4 }, { -335, 10, -4 }, { -6905, 10, -4 }, { -14658, 10, -4 }, { 6086, 10, -4 }, { 6897, 10, -4 }, { 2087, 10, -4 }, { 19063, 10, -4 }, { -573, 10, -3 }, { -6467, 10, -4 }, { -10122, 10, -4 }, { 17714, 10, -4 }, { 8541, 10, -4 }, { -6178, 10, -4 }, { -16317, 10, -4 }, { 2477, 10, -4 }, { -9847, 10, -4 }, { 3494, 10, -4 }, { 14791, 10, -4 }, { 9671, 10, -4 }, { 27374, 10, -4 }, { 21737, 10, -4 }, { -14272, 10, -4 }, { -9806, 10, -4 }, { -2335, 10, -3 }, { 10161, 10, -4 }, { 27236, 10, -4 }, { 15487, 10, -4 }, { 18045, 10, -4 }, { -365, 10, -3 }, { -16324, 10, -4 }, { -25814, 10, -4 }, { -14486, 10, -4 }, { 2887, 10, -4 }, { 13856, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0414ABE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 437479, 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 { 2546, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 17825122427626439125", "104564 63 16035207391578448029", "10498660 4 18411694418388372333", "11221954 11 18053384576216168057", "11725454 13 17486187196887241752", "12035759 4 17401793829567148798", "12423570 1 15322768567019964315", "12725867 57 17551503349905960775", "13132413 78 17610893496175946384", "13134695 92 17829299437998260679", "13294875 104 18408878534338007544", "13464514 151 18192164701918752028", "14614273 12 16909202093479821340", "14817 1 12387880082094183814", "14955137 171 18265893545020398866", "15238133 3 16888650619313767065", "15490181 7 18338521966065820435", "16945 1 18200047238538997966", "17093844 170 16033793419472452565", "17980427 23 17838016400764598953", "20559304 39 18051971425154814009", "20600515 1 17538279540712539171", "20671657 1 18335693914974551417", "21524375 3 18335422395637223725", "22112679 90 16820259870336145530", "23402539 116 17187552283714194766", "23419403 2 17035071658770609867", "23557571 272 17618228742125350964", "23559900 14 18058749008682605644", "238 59 18411982438652460237", "25 1 18267887032742146333", "2748010 2 17553788521821186556", "539174 4 17463085280592224224", "5845 1 17185559470391067471", "5895379 119 17485081891317031993", "5939293 188 18052249597017207641", "6442390 28 18043841820899588307", "7364860 26 18194962946416566893", "81228 2 17616260611905303755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36332, 10, -2 }, { 472, 10, -2 }, { 395, 10, -2 }, { 16, 10, -1 }, { 493, 10, -2 }, { 86, 10, -2 }, { -16, 10, -2 }, { 447, 10, -2 }, { 45, 10, -2 }, { -107, 10, -2 }, { -109, 10, -2 }, { -97, 10, -2 }, { -68, 10, -2 }, { -16, 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 { 746177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 214, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 6, 8, 9, 13, 12, 4, 15, 20, 10, 11, 7, 18, 17, 3, 2, 14, 5, 19, 22, 24, 23, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "11 0.12", "13 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 0.29", "2 -0.29", "25 0.37", "29 0.15", "3 -0.57", "32 0.15", "33 0.15", "4 -0.55", "5 0.2", "7 -0.14", "9 0.57" } }, { 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 { 54, 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 { "5", "1 12 hydrophobe", "1 3 acceptor", "1 4 donor", "5 4 5 7 9 11 rings", "6 7 11 13 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }