PC-Compounds ::= { { id { id cid 7187744 }, 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 }, element { f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23 }, aid2 { 24, 24, 24, 14, 23, 12, 14, 25, 10, 13, 11, 23, 30, 10, 11, 15, 14, 16, 13, 17, 18, 19, 26, 20, 27, 21, 28, 22, 29, 20, 31, 32, 22, 33, 34, 24 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -10629, 10, -4 }, { -29984, 10, -4 }, { -26875, 10, -4 }, { 4744, 10, -4 }, { -40414, 10, -4 }, { 2337, 10, -3 }, { 13805, 10, -4 }, { -17875, 10, -4 }, { -6516, 10, -4 }, { 6619, 10, -4 }, { -18177, 10, -4 }, { 30963, 10, -4 }, { 26128, 10, -4 }, { 11369, 10, -4 }, { -7048, 10, -4 }, { -304, 10, -2 }, { 432, 10, -2 }, { 33781, 10, -4 }, { -1927, 10, -3 }, { -30946, 10, -4 }, { 50733, 10, -4 }, { 46034, 10, -4 }, { -28583, 10, -4 }, { -2403, 10, -3 }, { 27, 10, -1 }, { 1983, 10, -4 }, { -39881, 10, -4 }, { 46937, 10, -4 }, { 30233, 10, -4 }, { -8715, 10, -4 }, { -19695, 10, -4 }, { -40456, 10, -4 }, { 60265, 10, -4 }, { 51905, 10, -4 } }, y { { 28129, 10, -4 }, { 33039, 10, -4 }, { 35193, 10, -4 }, { -13471, 10, -4 }, { 1054, 10, -3 }, { -2445, 10, -4 }, { -7281, 10, -4 }, { 4169, 10, -4 }, { -17316, 10, -4 }, { -10966, 10, -4 }, { -9735, 10, -4 }, { 165, 10, -3 }, { -948, 10, -4 }, { -9043, 10, -4 }, { -31172, 10, -4 }, { -16024, 10, -4 }, { 8089, 10, -4 }, { 3019, 10, -4 }, { -3746, 10, -3 }, { -29887, 10, -4 }, { 11996, 10, -4 }, { 9459, 10, -4 }, { 13141, 10, -4 }, { 27322, 10, -4 }, { -733, 10, -4 }, { -37178, 10, -4 }, { -10919, 10, -4 }, { 10073, 10, -4 }, { 1135, 10, -4 }, { 8253, 10, -4 }, { -48254, 10, -4 }, { -34799, 10, -4 }, { 17005, 10, -4 }, { 12506, 10, -4 } }, z { { -2744, 10, -4 }, { -11516, 10, -4 }, { 9946, 10, -4 }, { -24966, 10, -4 }, { 3227, 10, -4 }, { -17113, 10, -4 }, { 8789, 10, -4 }, { 662, 10, -4 }, { 1152, 10, -4 }, { -1378, 10, -4 }, { 2077, 10, -4 }, { -6125, 10, -4 }, { 6696, 10, -4 }, { -15692, 10, -4 }, { 2595, 10, -4 }, { 4453, 10, -4 }, { -8069, 10, -4 }, { 17709, 10, -4 }, { 4971, 10, -4 }, { 5901, 10, -4 }, { 2985, 10, -4 }, { 15865, 10, -4 }, { 1313, 10, -4 }, { -739, 10, -4 }, { -26445, 10, -4 }, { 1883, 10, -4 }, { 5314, 10, -4 }, { -18077, 10, -4 }, { 27813, 10, -4 }, { -1033, 10, -4 }, { 6096, 10, -4 }, { 7751, 10, -4 }, { 157, 10, -3 }, { 24481, 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 "006DAD2000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708775, 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 { 40628, 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 { "10165383 225 17619677559147862441", "10319926 262 18340757214056527874", "11582403 64 17341770557777964954", "11595378 159 18114183063974244890", "11640471 11 17676777504206844596", "11725454 13 17846202359238450858", "12107183 9 18045205060926093946", "12173636 292 18409726227564262863", "12236239 1 17387124475973602882", "12596602 18 17240768444708586272", "12788726 201 18043823193172971898", "13009979 54 17678181696826054434", "13140716 1 18193844966629813513", "13583140 156 18059000792159956738", "13965767 371 17606962784972314117", "14081887 123 18410856594004809234", "14178342 30 18261390070495595290", "14739800 52 17974845379283060720", "15961568 22 17762052538451237696", "16988056 13 16460778907300813837", "17818456 19 18262786390127866130", "17876694 64 17750240360057209687", "20510252 161 18411987978827813547", "20600515 1 17982470483214301363", "20905425 154 17762073424602281069", "21304303 282 18119777315102393183", "21427221 339 17895464818306196730", "21591340 35 17407964288722618256", "22149856 69 17901970552122431617", "22182313 1 17775295980166568476", "22956985 138 16459103900209698754", "23402539 116 18198057178322621303", "23557571 272 18270133416533506046", "23559900 14 18341062852197849550", "238 59 16558461990208213636", "3187 122 18123176068235511073", "350125 39 18048330955014133147", "469060 322 18191045562934187787", "57124632 79 17758954823026396085", "6442390 28 18124338037841980585", "7097593 13 17969767619414997010", "7808743 9 18408612465451672716", "81228 2 18195836117821858715", "84936 182 17765435348818168873", "90316 7 18265899253306014315", "9981440 41 18262232206244549739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44541, 10, -2 }, { 833, 10, -2 }, { 404, 10, -2 }, { 148, 10, -2 }, { 827, 10, -2 }, { 22, 10, -1 }, { -52, 10, -2 }, { 234, 10, -2 }, { 226, 10, -2 }, { -698, 10, -2 }, { 25, 10, -2 }, { 136, 10, -2 }, { -18, 10, -2 }, { 75, 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 { 982432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2375, 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 "2010.05.05" }, value ivec { 1, 3, 5, 2, 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 { "34", "1 -0.34", "10 0.36", "11 0.12", "12 0.12", "13 0.18", "14 0.63", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 1.08", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.55", "7 -0.63", "8 -0.55", "9 0.09" } }, { 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "6 12 13 17 18 21 22 rings", "6 6 7 10 12 13 14 rings", "6 9 11 15 16 19 20 rings" } } }, count { heavy-atom 24, 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 8 } } }