PC-Compounds ::= { { id { id cid 179333 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 5, 9, 16, 23, 21, 7, 14, 15, 6, 8, 31, 7, 32, 33, 34, 35, 10, 11, 13, 17, 19, 36, 20, 37, 13, 16, 21, 38, 39, 40, 41, 42, 43, 44, 18, 18, 45, 46, 22, 47, 22, 48, 24, 49, 24, 25, 50, 26, 27, 28, 51, 29, 52, 30, 53, 30, 54, 55 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 31, 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, 52, 53, 54, 55 }, conformers { { x { { -25978, 10, -4 }, { 26913, 10, -4 }, { 18632, 10, -4 }, { -2179, 10, -3 }, { -34753, 10, -4 }, { -40603, 10, -4 }, { -2987, 10, -3 }, { -45158, 10, -4 }, { -12882, 10, -4 }, { -5053, 10, -3 }, { -4912, 10, -3 }, { 10388, 10, -4 }, { -3018, 10, -4 }, { -30076, 10, -4 }, { -10866, 10, -4 }, { 13919, 10, -4 }, { -9366, 10, -4 }, { 4035, 10, -4 }, { -60133, 10, -4 }, { -58723, 10, -4 }, { 2101, 10, -3 }, { -64229, 10, -4 }, { 36958, 10, -4 }, { 34825, 10, -4 }, { 5054, 10, -3 }, { 60459, 10, -4 }, { 53533, 10, -4 }, { 73287, 10, -4 }, { 6636, 10, -3 }, { 76237, 10, -4 }, { -29248, 10, -4 }, { -4809, 10, -3 }, { -46125, 10, -4 }, { -34761, 10, -4 }, { -23666, 10, -4 }, { -47425, 10, -4 }, { -45114, 10, -4 }, { -5817, 10, -4 }, { -36885, 10, -4 }, { -3587, 10, -3 }, { -23776, 10, -4 }, { -4449, 10, -4 }, { -14541, 10, -4 }, { -4466, 10, -4 }, { -1694, 10, -3 }, { 6687, 10, -4 }, { -64426, 10, -4 }, { -61942, 10, -4 }, { -71713, 10, -4 }, { 42702, 10, -4 }, { 58505, 10, -4 }, { 46053, 10, -4 }, { 80967, 10, -4 }, { 68666, 10, -4 }, { 86222, 10, -4 } }, y { { -894, 10, -4 }, { 9171, 10, -4 }, { -23136, 10, -4 }, { -27798, 10, -4 }, { -321, 10, -3 }, { -17377, 10, -4 }, { -28258, 10, -4 }, { 7746, 10, -4 }, { 1438, 10, -4 }, { 11939, 10, -4 }, { 1339, 10, -3 }, { -4601, 10, -4 }, { -7072, 10, -4 }, { -30328, 10, -4 }, { -37514, 10, -4 }, { 6276, 10, -4 }, { 12333, 10, -4 }, { 14766, 10, -4 }, { 22058, 10, -4 }, { 23507, 10, -4 }, { -13401, 10, -4 }, { 27841, 10, -4 }, { 94, 10, -3 }, { -9852, 10, -4 }, { 4913, 10, -4 }, { -477, 10, -3 }, { 18369, 10, -4 }, { -102, 10, -3 }, { 2212, 10, -3 }, { 12426, 10, -4 }, { -2525, 10, -4 }, { -19207, 10, -4 }, { -18064, 10, -4 }, { -38032, 10, -4 }, { -26989, 10, -4 }, { 7481, 10, -4 }, { 10099, 10, -4 }, { -1545, 10, -3 }, { -22035, 10, -4 }, { -39593, 10, -4 }, { -31177, 10, -4 }, { -3675, 10, -3 }, { -47815, 10, -4 }, { -35524, 10, -4 }, { 19099, 10, -4 }, { 23284, 10, -4 }, { 25426, 10, -4 }, { 27988, 10, -4 }, { 3571, 10, -3 }, { -16198, 10, -4 }, { -15363, 10, -4 }, { 26144, 10, -4 }, { -857, 10, -3 }, { 3259, 10, -3 }, { 15346, 10, -4 } }, z { { 10189, 10, -4 }, { -2046, 10, -4 }, { 21355, 10, -4 }, { -11364, 10, -4 }, { -817, 10, -4 }, { 382, 10, -4 }, { 773, 10, -4 }, { -869, 10, -4 }, { 7283, 10, -4 }, { -12929, 10, -4 }, { 11145, 10, -4 }, { 9234, 10, -4 }, { 1228, 10, -3 }, { -23163, 10, -4 }, { -1065, 10, -3 }, { 1265, 10, -4 }, { -701, 10, -4 }, { -3721, 10, -4 }, { -12978, 10, -4 }, { 11098, 10, -4 }, { 14341, 10, -4 }, { -964, 10, -4 }, { 2815, 10, -4 }, { 1051, 10, -3 }, { -1407, 10, -4 }, { -3161, 10, -4 }, { -3673, 10, -4 }, { -7154, 10, -4 }, { -7667, 10, -4 }, { -9407, 10, -4 }, { -10304, 10, -4 }, { -7407, 10, -4 }, { 9862, 10, -4 }, { 1869, 10, -4 }, { 9694, 10, -4 }, { -22334, 10, -4 }, { 20686, 10, -4 }, { 18599, 10, -4 }, { -25294, 10, -4 }, { -22299, 10, -4 }, { -32102, 10, -4 }, { -19498, 10, -4 }, { -9919, 10, -4 }, { -1984, 10, -4 }, { -4564, 10, -4 }, { -9924, 10, -4 }, { -22368, 10, -4 }, { 20453, 10, -4 }, { -999, 10, -4 }, { 14399, 10, -4 }, { -1724, 10, -4 }, { -2313, 10, -4 }, { -856, 10, -3 }, { -9407, 10, -4 }, { -12525, 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 "0002BC8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 990431, 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 { 40626, 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 { "10 15 16805608045052456105", "10366900 7 16343703214006639563", "10369192 42 16153433843828017150", "10906281 52 18269841922015233489", "10985338 8 17976243661245867593", "11135926 11 17603856794032178074", "12236239 1 18408042927133866346", "12788726 201 17987514814934448889", "13690498 29 18057601173660435255", "13757389 114 18201719553181568797", "13782708 43 14189573035713217620", "13911987 19 18270674269750965061", "14790565 3 18115029718150795144", "14840074 17 18260546693241662461", "15064981 113 17844516717787452973", "15183329 4 18341048532127940296", "15276724 80 17968653805061146868", "15439362 3 18124882249143284997", "1577012 14 18113053857754947992", "16114785 44 15430578582244314567", "17349148 13 10951765321990200865", "18603816 31 17059760136168796094", "19319366 153 17968371243525983539", "20511986 3 18261101980883912784", "20771845 165 18194971742789476365", "21756936 100 17822013133660565817", "21781055 127 17487620723778798035", "22393880 68 18340197600364156850", "23559900 14 17846493777106507544", "23576562 1 18335698412117248957", "249057 3 18343866623421866112", "34934 24 18187643583299038499", "3663271 9 9151181939598541988", "392239 28 7925630050856166119", "4015057 19 15554156073548780875", "4073 2 17604158103035415034", "4340502 62 14562532873598148088", "504843 32 18408322186229998027", "5265222 85 18272369836116828959", "6328613 192 18409450271388821729", "6898599 12 18340486780464749798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5948, 10, -1 }, { 1889, 10, -2 }, { 353, 10, -2 }, { 15, 10, -1 }, { 1884, 10, -2 }, { 255, 10, -2 }, { 5, 10, -2 }, { -1492, 10, -2 }, { 549, 10, -2 }, { -487, 10, -2 }, { 127, 10, -2 }, { -76, 10, -2 }, { 79, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 129556, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3236, 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 "2012.02.08" }, value ivec { 1, 136, 55, 235, 138, 107, 212, 16, 57, 124, 128, 191, 247, 61, 127, 28, 105, 27, 221, 34, 154, 41, 164, 12, 217, 20, 207, 25, 143, 49, 178, 223, 85, 69, 137, 17, 111, 168, 125, 148, 180, 150, 44, 84, 139, 30, 2, 133, 93, 192, 54, 185, 91, 123, 151, 130, 122, 134, 38, 88, 89, 87, 102, 7, 119, 250, 68, 48, 199, 242, 145, 39, 77, 109, 160, 31, 173, 208, 197, 233, 75, 4, 98, 240, 206, 141, 231, 101, 95, 210, 45, 23, 149, 228, 244, 3, 232, 104, 79, 214, 195, 73, 216, 6, 99, 66, 142, 252, 67, 18, 59, 94, 230, 181, 175, 176, 171, 47, 224, 13, 80, 83, 63, 36, 245, 19, 58, 211, 182, 165, 40, 76, 65, 158, 163, 9, 46, 172, 22, 118, 108, 135, 202, 90, 52, 153, 156, 32, 72, 157, 189, 103, 56, 53, 82, 174, 37, 96, 60, 24, 131, 187, 194, 86, 51, 14, 209, 241, 155, 5, 50, 254, 183, 144, 33, 237, 246, 21, 64, 129, 147, 35, 97, 146, 81, 29, 117, 120, 236, 78, 110, 92, 203, 179, 74, 26, 62, 152, 11, 243, 184, 70, 201, 8, 115, 222, 204, 161, 140, 238, 116, 167, 71, 220, 100, 42, 113, 218, 215, 219, 162, 239, 121, 43, 186, 10, 15, 227, 114, 193, 251, 177, 225, 198, 106, 170, 112, 166, 226, 249, 229, 255, 126, 169, 253, 190, 213, 159, 200, 196, 188, 132, 205, 248, 256, 234 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 0.27", "15 0.27", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.16", "20 -0.15", "21 0.47", "22 -0.15", "23 0.05", "24 -0.14", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.27", "8 -0.14", "9 0.08" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 2 12 16 21 23 24 rings", "6 25 26 27 28 29 30 rings", "6 8 10 11 19 20 22 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 30, 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 1 } } }