PC-Compound ::= { id { id cid 367590 }, 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 }, element { cl, cl, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22 }, aid2 { 18, 23, 4, 7, 9, 8, 20, 7, 8, 10, 14, 12, 15, 24, 25, 11, 26, 13, 16, 13, 20, 17, 27, 28, 29, 18, 19, 30, 31, 32, 33, 34, 35, 21, 22, 36, 23, 37, 23, 38 }, order { single, single, single, single, single, double, triple, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 35, 36, 37, 38 }, conformers { { x { { 26996, 10, -4 }, { 5678, 10, -3 }, { 1788, 10, -4 }, { -1525, 10, -4 }, { -15233, 10, -4 }, { -18637, 10, -4 }, { -8139, 10, -4 }, { -14258, 10, -4 }, { 15076, 10, -4 }, { -31104, 10, -4 }, { -39591, 10, -4 }, { -22956, 10, -4 }, { -35728, 10, -4 }, { -6462, 10, -4 }, { 25552, 10, -4 }, { -53454, 10, -4 }, { -45865, 10, -4 }, { 31398, 10, -4 }, { 29244, 10, -4 }, { -18718, 10, -4 }, { 41077, 10, -4 }, { 38922, 10, -4 }, { 44838, 10, -4 }, { 15219, 10, -4 }, { 16941, 10, -4 }, { -34066, 10, -4 }, { -2912, 10, -4 }, { 672, 10, -4 }, { -15889, 10, -4 }, { -55164, 10, -4 }, { -55068, 10, -4 }, { -6097, 10, -3 }, { -49207, 10, -4 }, { -42079, 10, -4 }, { -54493, 10, -4 }, { 24743, 10, -4 }, { 45703, 10, -4 }, { 41757, 10, -4 } }, y { { -24196, 10, -4 }, { 20601, 10, -4 }, { -11012, 10, -4 }, { 2037, 10, -4 }, { 37377, 10, -4 }, { -11434, 10, -4 }, { -19575, 10, -4 }, { 2153, 10, -4 }, { -14654, 10, -4 }, { -15655, 10, -4 }, { -4662, 10, -4 }, { 12938, 10, -4 }, { 8971, 10, -4 }, { -34232, 10, -4 }, { -6032, 10, -4 }, { -7716, 10, -4 }, { 19688, 10, -4 }, { -9653, 10, -4 }, { 5722, 10, -4 }, { 26347, 10, -4 }, { -14, 10, -2 }, { 13973, 10, -4 }, { 10413, 10, -4 }, { -13303, 10, -4 }, { -25291, 10, -4 }, { -25941, 10, -4 }, { -37863, 10, -4 }, { -37294, 10, -4 }, { -39388, 10, -4 }, { -18511, 10, -4 }, { -3474, 10, -4 }, { -3838, 10, -4 }, { 19044, 10, -4 }, { 29854, 10, -4 }, { 18665, 10, -4 }, { 8625, 10, -4 }, { -4161, 10, -4 }, { 23147, 10, -4 } }, z { { 14063, 10, -4 }, { 12264, 10, -4 }, { -8343, 10, -4 }, { -7841, 10, -4 }, { -4863, 10, -4 }, { -1381, 10, -4 }, { -4565, 10, -4 }, { -3517, 10, -4 }, { -12712, 10, -4 }, { 306, 10, -3 }, { 5427, 10, -4 }, { -1073, 10, -4 }, { 3463, 10, -4 }, { -4459, 10, -4 }, { -6202, 10, -4 }, { 10312, 10, -4 }, { 6391, 10, -4 }, { 5873, 10, -4 }, { -12639, 10, -4 }, { -3152, 10, -4 }, { 116, 10, -2 }, { -6913, 10, -4 }, { 5207, 10, -4 }, { -23607, 10, -4 }, { -11052, 10, -4 }, { 4572, 10, -4 }, { -1416, 10, -3 }, { 3249, 10, -4 }, { -2392, 10, -4 }, { 11125, 10, -4 }, { 20273, 10, -4 }, { 3363, 10, -4 }, { 168, 10, -2 }, { 5038, 10, -4 }, { -277, 10, -4 }, { -22094, 10, -4 }, { 21053, 10, -4 }, { -12009, 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 "00059BE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 627932, 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 { 25504, 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 { "10319926 262 18337948983575295538", "10670039 82 18336001808680664204", "1100329 8 17975983377426356711", "11595378 159 18260544515545446168", "12173636 292 18411415081503047685", "12363563 72 13695867013220939190", "12403259 415 18200886092558794126", "12596602 18 17385720322589432264", "12670546 56 18334571317729111579", "12892183 10 18187080624724228770", "13140716 1 18049162473145112132", "13402501 40 18202282532778021408", "13583140 156 17313372409962506215", "13965767 371 17972038033300633012", "14341114 176 18260546723754800378", "14341114 328 18113902718853546640", "14787075 74 18060418049578440043", "17492 89 18189054205141691435", "19862831 5 11600008751764790318", "20510252 161 18342746186818509801", "20715895 44 17972874766303430517", "21756936 100 18200864206302219814", "23227448 37 18128816532926810116", "23559900 14 18054236431597705199", "350125 39 18267314131555397542", "392239 28 18042413606228079587", "394222 165 17026883767682502317", "474144 1 17679033831265110340", "5104073 3 18337118860838455555", "633830 44 17988082167070592487", "7064713 232 18411426085267879661", "7097593 13 17897718761098085610", "7808743 9 18270959180458373944", "960060 61 9367334929711825858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46213, 10, -2 }, { 1073, 10, -2 }, { 341, 10, -2 }, { 122, 10, -2 }, { 31, 10, -1 }, { 61, 10, -2 }, { 9, 10, -2 }, { 498, 10, -2 }, { 484, 10, -2 }, { -86, 10, -2 }, { -9, 10, -2 }, { 95, 10, -2 }, { -18, 10, -2 }, { 18, 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 { 991762, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2579, 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, 12, 7, 6, 11, 9, 2, 13, 14, 10, 5, 8, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.18", "10 -0.15", "11 -0.14", "12 0.07", "13 -0.14", "14 0.18", "15 -0.14", "16 0.14", "17 0.14", "18 0.18", "19 -0.15", "2 -0.18", "20 0.48", "21 -0.15", "22 -0.15", "23 0.18", "26 0.15", "3 0.31", "36 0.15", "37 0.15", "38 0.15", "4 -0.71", "5 -0.56", "7 -0.33", "8 0.29", "9 0.4" } }, { 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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 4 acceptor", "1 5 acceptor", "5 3 4 6 7 8 rings", "6 15 18 19 21 22 23 rings", "6 6 8 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 1 } }