PC-Compounds ::= { { id { id cid 2925672 }, 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, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 42, 16, 21, 22, 21, 27, 29, 27, 10, 15, 38, 9, 10, 11, 31, 12, 13, 32, 16, 33, 14, 34, 35, 15, 17, 14, 36, 37, 18, 19, 39, 20, 40, 20, 21, 41, 23, 24, 25, 27, 26, 43, 28, 44, 28, 45, 46, 30, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 8, bottom 16, below 33, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -69229, 10, -4 }, { -63985, 10, -4 }, { 22504, 10, -4 }, { 24638, 10, -4 }, { 27537, 10, -4 }, { 46264, 10, -4 }, { -38329, 10, -4 }, { -41601, 10, -4 }, { -26782, 10, -4 }, { -469, 10, -2 }, { -42243, 10, -4 }, { -18498, 10, -4 }, { -22516, 10, -4 }, { -30921, 10, -4 }, { -24562, 10, -4 }, { -60722, 10, -4 }, { -4603, 10, -4 }, { -16431, 10, -4 }, { 3274, 10, -4 }, { -2628, 10, -4 }, { 17648, 10, -4 }, { 36294, 10, -4 }, { 44824, 10, -4 }, { 4081, 10, -3 }, { 58553, 10, -4 }, { 54539, 10, -4 }, { 39965, 10, -4 }, { 6341, 10, -3 }, { 2166, 10, -3 }, { 803, 10, -3 }, { -4754, 10, -3 }, { -26285, 10, -4 }, { -47382, 10, -4 }, { -40717, 10, -4 }, { -51801, 10, -4 }, { -13562, 10, -4 }, { -29579, 10, -4 }, { -42172, 10, -4 }, { -117, 10, -4 }, { -2087, 10, -3 }, { 3353, 10, -4 }, { -78357, 10, -4 }, { 3391, 10, -3 }, { 65616, 10, -4 }, { 5832, 10, -3 }, { 74098, 10, -4 }, { 20637, 10, -4 }, { 281, 10, -2 }, { 8861, 10, -4 }, { 15, 10, -2 }, { 3288, 10, -4 } }, y { { -6211, 10, -4 }, { 3752, 10, -4 }, { -5454, 10, -4 }, { -16525, 10, -4 }, { 18339, 10, -4 }, { 20874, 10, -4 }, { -405, 10, -3 }, { -1904, 10, -4 }, { -5614, 10, -4 }, { -7584, 10, -4 }, { 1343, 10, -3 }, { -6572, 10, -4 }, { 5749, 10, -4 }, { 16127, 10, -4 }, { -5605, 10, -4 }, { -2645, 10, -4 }, { -8514, 10, -4 }, { -5886, 10, -4 }, { -9017, 10, -4 }, { -7608, 10, -4 }, { -10916, 10, -4 }, { -6913, 10, -4 }, { 2827, 10, -4 }, { -18226, 10, -4 }, { 1184, 10, -4 }, { -1987, 10, -3 }, { 14751, 10, -4 }, { -10165, 10, -4 }, { 29949, 10, -4 }, { 32294, 10, -4 }, { -6119, 10, -4 }, { -15186, 10, -4 }, { -1854, 10, -3 }, { 18748, 10, -4 }, { 16547, 10, -4 }, { 562, 10, -3 }, { 25413, 10, -4 }, { -408, 10, -3 }, { -9667, 10, -4 }, { -4899, 10, -4 }, { -785, 10, -3 }, { -3034, 10, -4 }, { -25776, 10, -4 }, { 8656, 10, -4 }, { -28703, 10, -4 }, { -11442, 10, -4 }, { 28365, 10, -4 }, { 38623, 10, -4 }, { 33581, 10, -4 }, { 2367, 10, -3 }, { 41176, 10, -4 } }, z { { 5929, 10, -4 }, { -13892, 10, -4 }, { 4208, 10, -4 }, { -16205, 10, -4 }, { -1127, 10, -4 }, { -14271, 10, -4 }, { -12271, 10, -4 }, { 1199, 10, -3 }, { 14514, 10, -4 }, { -1144, 10, -4 }, { 13429, 10, -4 }, { 1844, 10, -4 }, { 23413, 10, -4 }, { 22764, 10, -4 }, { -10848, 10, -4 }, { -4003, 10, -4 }, { 2737, 10, -4 }, { -22291, 10, -4 }, { -8749, 10, -4 }, { -21259, 10, -4 }, { -7652, 10, -4 }, { 5943, 10, -4 }, { 1244, 10, -4 }, { 12395, 10, -4 }, { 3083, 10, -4 }, { 14234, 10, -4 }, { -5561, 10, -4 }, { 9579, 10, -4 }, { -7095, 10, -4 }, { -938, 10, -4 }, { 2026, 10, -3 }, { 19843, 10, -4 }, { -577, 10, -4 }, { 3983, 10, -4 }, { 17755, 10, -4 }, { 29471, 10, -4 }, { 28113, 10, -4 }, { -21655, 10, -4 }, { 12581, 10, -4 }, { -32176, 10, -4 }, { -30332, 10, -4 }, { 4251, 10, -4 }, { 16029, 10, -4 }, { -447, 10, -4 }, { 19295, 10, -4 }, { 1102, 10, -3 }, { -17886, 10, -4 }, { -528, 10, -3 }, { 9904, 10, -4 }, { -2615, 10, -4 }, { -5203, 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 "002CA46800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 961409, 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 { 56107, 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 { "10670039 82 17489323970359141068", "10688039 33 17967809423534316620", "11045977 3 17675924321754071515", "11370993 144 17676492717873671936", "11552529 35 18120098539769956050", "11828532 37 16342847901840814703", "12107698 1 18408881819845973521", "12128747 34 17241876606152453215", "12166972 35 18272082820600814257", "12236239 1 18130784577405227746", "12403259 118 18202006482381578137", "12422481 6 17986675866398263704", "12596602 18 18334858350631049395", "12633257 1 18333735719368242690", "13402501 40 16515682217269343906", "13583140 156 18041849526930510491", "13782708 43 17022894649550933722", "13914758 101 18188487974370669737", "14294032 229 17345493508930210569", "14705955 166 17023448781609683013", "15001296 14 17987796465661972328", "15131766 46 18045499978697299644", "15361156 5 16008759029940091838", "15880784 105 17894914061438342235", "17349148 13 18202566193676190571", "173720 79 17846776299765243631", "17980427 23 18130515154254650881", "20511986 3 18273205400856659304", "21033648 29 17313092090469375292", "21033650 10 16988024750851577138", "21792961 116 17168704121517611426", "22122407 14 18409176514821900057", "23557571 272 15698004045575065666", "23559900 14 14996576108757475519", "3383291 50 14923954470472528545", "4409770 3 16038059567321430942", "474 4 18342463663674827542", "513202 73 17977382738502770634", "6823239 73 15140965075850749852", "7064713 232 17631741456531052920", "7226269 152 15213294206453640055", "77296 10 18042407001254368283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57719, 10, -2 }, { 1522, 10, -2 }, { 233, 10, -2 }, { 203, 10, -2 }, { 255, 10, -2 }, { 219, 10, -2 }, { -7, 10, -2 }, { -243, 10, -2 }, { -323, 10, -2 }, { -261, 10, -2 }, { 2, 10, -1 }, { 112, 10, -2 }, { -6, 10, -2 }, { -245, 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 { 1269689, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 40, 17, 18, 108, 67, 43, 24, 39, 99, 22, 59, 30, 88, 80, 91, 46, 47, 51, 33, 79, 37, 81, 71, 103, 96, 75, 44, 98, 9, 57, 15, 32, 78, 23, 13, 28, 56, 64, 95, 55, 85, 38, 35, 7, 63, 60, 83, 52, 84, 45, 61, 26, 41, 100, 93, 36, 101, 14, 107, 4, 92, 77, 48, 42, 10, 82, 106, 76, 90, 25, 65, 86, 105, 54, 31, 29, 3, 87, 66, 49, 53, 34, 104, 58, 20, 72, 2, 73, 74, 69, 27, 68, 97, 94, 21, 109, 89, 102, 70, 50, 8, 11, 16, 6, 62, 12, 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 { "39", "1 -0.65", "10 0.43", "11 0.14", "12 -0.14", "13 -0.29", "14 -0.29", "15 0.1", "16 0.66", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 0.63", "22 0.08", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.63", "28 -0.15", "29 0.28", "3 -0.23", "36 0.15", "37 0.15", "38 0.4", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.43", "6 -0.57", "7 -0.87", "9 0.28" } }, { 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 { 76, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 1 2 16 anion", "5 8 9 11 13 14 rings", "6 12 15 17 18 19 20 rings", "6 22 23 24 25 26 28 rings", "6 7 8 9 10 12 15 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }