PC-Compounds ::= { { id { id cid 51051580 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { br, o, o, o, o, n, n, n, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 30, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 35 }, aid2 { 33, 12, 14, 34, 35, 29, 9, 12, 13, 11, 12, 14, 28, 29, 56, 10, 16, 14, 18, 15, 36, 37, 17, 38, 39, 20, 21, 19, 40, 24, 25, 22, 41, 22, 42, 26, 43, 27, 44, 45, 26, 27, 29, 31, 46, 32, 47, 48, 49, 30, 50, 51, 34, 52, 53, 33, 54, 33, 55, 57, 58, 59, 60, 61 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 736, 10, -4 }, { 14453, 10, -4 }, { 24585, 10, -4 }, { -57686, 10, -4 }, { -53915, 10, -4 }, { 29381, 10, -4 }, { 19052, 10, -4 }, { -4744, 10, -3 }, { 36489, 10, -4 }, { 34851, 10, -4 }, { 9671, 10, -4 }, { 20535, 10, -4 }, { 31369, 10, -4 }, { 25781, 10, -4 }, { -4595, 10, -4 }, { 4527, 10, -3 }, { 23929, 10, -4 }, { 41769, 10, -4 }, { 52165, 10, -4 }, { -8924, 10, -4 }, { -13522, 10, -4 }, { 50415, 10, -4 }, { -31106, 10, -4 }, { 10057, 10, -4 }, { 30887, 10, -4 }, { -22179, 10, -4 }, { -26777, 10, -4 }, { -60582, 10, -4 }, { -44923, 10, -4 }, { -63744, 10, -4 }, { 3142, 10, -4 }, { 23975, 10, -4 }, { 10101, 10, -4 }, { -54066, 10, -4 }, { -49155, 10, -4 }, { 11356, 10, -4 }, { 11612, 10, -4 }, { 42102, 10, -4 }, { 27736, 10, -4 }, { 47544, 10, -4 }, { 40548, 10, -4 }, { 58984, 10, -4 }, { -2176, 10, -4 }, { -10295, 10, -4 }, { 55783, 10, -4 }, { 4436, 10, -4 }, { 41658, 10, -4 }, { -25202, 10, -4 }, { -33561, 10, -4 }, { -68056, 10, -4 }, { -60918, 10, -4 }, { -73972, 10, -4 }, { -63578, 10, -4 }, { -7669, 10, -4 }, { 2954, 10, -3 }, { -39754, 10, -4 }, { -43792, 10, -4 }, { -54549, 10, -4 }, { -38795, 10, -4 }, { -49858, 10, -4 }, { -52376, 10, -4 } }, y { { 5919, 10, -3 }, { -11062, 10, -4 }, { -34652, 10, -4 }, { 31714, 10, -4 }, { -21643, 10, -4 }, { -1825, 10, -4 }, { -22902, 10, -4 }, { -9538, 10, -4 }, { -2728, 10, -4 }, { -13906, 10, -4 }, { -33332, 10, -4 }, { -11847, 10, -4 }, { 9959, 10, -4 }, { -24761, 10, -4 }, { -29287, 10, -4 }, { 7383, 10, -4 }, { 21916, 10, -4 }, { -1501, 10, -3 }, { 6304, 10, -4 }, { -26133, 10, -4 }, { -28685, 10, -4 }, { -4892, 10, -4 }, { -21773, 10, -4 }, { 2144, 10, -3 }, { 33502, 10, -4 }, { -22378, 10, -4 }, { -24928, 10, -4 }, { -4599, 10, -4 }, { -17847, 10, -4 }, { 8713, 10, -4 }, { 32552, 10, -4 }, { 44613, 10, -4 }, { 44137, 10, -4 }, { 19782, 10, -4 }, { 42523, 10, -4 }, { -35444, 10, -4 }, { -42712, 10, -4 }, { 11826, 10, -4 }, { 7967, 10, -4 }, { 16141, 10, -4 }, { -23684, 10, -4 }, { 14182, 10, -4 }, { -26686, 10, -4 }, { -31101, 10, -4 }, { -5762, 10, -4 }, { 12549, 10, -4 }, { 34182, 10, -4 }, { -2033, 10, -3 }, { -24474, 10, -4 }, { -12055, 10, -4 }, { -3586, 10, -4 }, { 11758, 10, -4 }, { 7588, 10, -4 }, { 32022, 10, -4 }, { 53583, 10, -4 }, { -6148, 10, -4 }, { 17108, 10, -4 }, { 21439, 10, -4 }, { 40284, 10, -4 }, { 44646, 10, -4 }, { 51388, 10, -4 } }, z { { -3256, 10, -4 }, { 24794, 10, -4 }, { -13958, 10, -4 }, { -4417, 10, -4 }, { 8199, 10, -4 }, { 9709, 10, -4 }, { 5398, 10, -4 }, { -10489, 10, -4 }, { -2618, 10, -4 }, { -10811, 10, -4 }, { 947, 10, -3 }, { 14059, 10, -4 }, { 18147, 10, -4 }, { -6761, 10, -4 }, { 7121, 10, -4 }, { -6913, 10, -4 }, { 12941, 10, -4 }, { -22976, 10, -4 }, { -1902, 10, -3 }, { -5758, 10, -4 }, { 17823, 10, -4 }, { -27052, 10, -4 }, { 2766, 10, -4 }, { 11564, 10, -4 }, { 9489, 10, -4 }, { -7936, 10, -4 }, { 15645, 10, -4 }, { -13925, 10, -4 }, { 49, 10, -3 }, { -7238, 10, -4 }, { 6737, 10, -4 }, { 4662, 10, -4 }, { 3286, 10, -4 }, { -11244, 10, -4 }, { -7928, 10, -4 }, { 20106, 10, -4 }, { 414, 10, -3 }, { 19408, 10, -4 }, { 28308, 10, -4 }, { -101, 10, -3 }, { -2941, 10, -3 }, { -22094, 10, -4 }, { -14248, 10, -4 }, { 27915, 10, -4 }, { -3645, 10, -3 }, { 14263, 10, -4 }, { 10735, 10, -4 }, { -18164, 10, -4 }, { 24125, 10, -4 }, { -11007, 10, -4 }, { -24824, 10, -4 }, { -9776, 10, -4 }, { 3678, 10, -4 }, { 5737, 10, -4 }, { 2071, 10, -4 }, { -16174, 10, -4 }, { -8529, 10, -4 }, { -2207, 10, -3 }, { -5199, 10, -4 }, { -1864, 10, -3 }, { -2399, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030AFC3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 920424, 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 { 50772, 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 { "10256941 240 15399039438318536065", "10556698 54 18410846647541378909", "11513181 2 17838334442728780388", "11828042 226 18048868608486680605", "12422481 6 17694203875367321264", "13627167 48 18337966700204627961", "13944108 23 18335697200619725957", "14347329 18 17967537873825885543", "14537116 161 18270109112226175381", "15001296 14 18337099155919300529", "15210252 30 18337122275469330548", "15238133 3 18260537931666998106", "15320291 9 17832132089733097285", "15320467 1 18120361323534212889", "15406563 228 17252586781726189588", "16988056 13 18270403905369170916", "18365409 1 17474671646716320254", "20764821 26 17976527322334272121", "21388113 180 18193830668689017985", "21857420 4 18411704296570560236", "21860390 5 18057327403960054902", "21987440 362 17760364787912970884", "22019808 48 16830655744794527705", "24941158 1 16557881537920280952", "325973 47 18192421099362773225", "3552219 110 17387944562468054442", "4066623 53 18270400473848459598", "437795 70 18271814479913585181", "46194498 28 17839474615044796038", "5081480 168 17912677822994229382", "508180 173 18342182150027457411", "53794403 172 17906457980073370563", "5776283 40 18264498441095826052" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68781, 10, -2 }, { 1296, 10, -2 }, { 751, 10, -2 }, { 207, 10, -2 }, { 1877, 10, -2 }, { 1085, 10, -2 }, { 29, 10, -2 }, { 24, 10, -1 }, { 793, 10, -2 }, { 169, 10, -2 }, { -76, 10, -2 }, { -213, 10, -2 }, { -93, 10, -2 }, { 337, 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 { 1468082, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 25, 223, 107, 226, 206, 165, 59, 174, 209, 98, 17, 119, 84, 118, 159, 211, 151, 77, 41, 182, 173, 111, 195, 167, 199, 188, 196, 155, 122, 166, 218, 185, 225, 86, 130, 150, 95, 64, 91, 169, 183, 45, 162, 222, 39, 220, 143, 160, 96, 89, 78, 74, 212, 88, 104, 103, 117, 106, 62, 200, 210, 135, 43, 55, 112, 175, 172, 76, 224, 54, 171, 109, 204, 11, 94, 197, 205, 227, 123, 102, 144, 83, 136, 139, 34, 101, 156, 68, 115, 141, 36, 33, 153, 87, 145, 140, 201, 22, 99, 230, 100, 180, 152, 113, 221, 198, 42, 47, 147, 148, 191, 157, 80, 154, 216, 229, 72, 61, 161, 213, 202, 163, 177, 73, 194, 58, 120, 125, 40, 38, 208, 79, 129, 193, 24, 128, 207, 28, 137, 31, 65, 82, 124, 189, 134, 46, 214, 71, 53, 178, 35, 92, 30, 20, 203, 126, 132, 69, 186, 179, 70, 66, 97, 23, 4, 114, 146, 12, 15, 60, 228, 21, 187, 90, 18, 81, 8, 121, 184, 29, 217, 67, 63, 51, 142, 27, 52, 168, 6, 149, 19, 14, 133, 85, 44, 164, 37, 131, 7, 181, 75, 32, 49, 48, 138, 2, 219, 110, 108, 5, 13, 57, 105, 3, 176, 127, 158, 9, 26, 93, 50, 190, 10, 192, 56, 215, 16, 170 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.11", "10 0.09", "11 0.44", "12 0.69", "13 0.44", "14 0.54", "15 -0.14", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.3", "29 0.54", "3 -0.57", "31 -0.15", "32 -0.15", "33 0.11", "34 0.28", "35 0.28", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "54 0.15", "55 0.15", "56 0.37", "6 -0.48", "7 -0.42", "8 -0.73", "9 0.12" } }, { 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 { 1, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "6 15 20 21 23 26 27 rings", "6 17 24 25 31 32 33 rings", "6 6 7 9 10 12 14 rings", "6 9 10 16 18 19 22 rings" } } }, count { heavy-atom 35, 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 2 } } }