PC-Compounds ::= { { id { id cid 69622811 }, 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 }, element { f, f, o, o, o, n, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 30, 31, 11, 13, 16, 11, 13, 15, 10, 16, 38, 12, 18, 22, 32, 33, 11, 14, 35, 13, 36, 37, 39, 40, 41, 20, 21, 17, 19, 42, 43, 25, 26, 27, 28, 23, 44, 24, 45, 46, 47, 48, 29, 49, 29, 50, 32, 51, 33, 52, 31, 53, 30, 54, 55, 34, 34, 56, 57, 58 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 14, bottom 11, below 35, parity counterclockwise, 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, 56, 57, 58 }, conformers { { x { { -44339, 10, -4 }, { -49747, 10, -4 }, { 17375, 10, -4 }, { 22931, 10, -4 }, { 223, 10, -3 }, { 2377, 10, -3 }, { 8737, 10, -4 }, { -3766, 10, -4 }, { -21761, 10, -4 }, { 21883, 10, -4 }, { 20841, 10, -4 }, { 361, 10, -3 }, { 17625, 10, -4 }, { 31615, 10, -4 }, { 33488, 10, -4 }, { -11, 10, -3 }, { -13219, 10, -4 }, { -9778, 10, -4 }, { -25149, 10, -4 }, { 29752, 10, -4 }, { 4659, 10, -3 }, { -4855, 10, -4 }, { 39118, 10, -4 }, { 55955, 10, -4 }, { -8774, 10, -4 }, { -16766, 10, -4 }, { -32053, 10, -4 }, { -29297, 10, -4 }, { 5222, 10, -3 }, { -40352, 10, -4 }, { -43108, 10, -4 }, { -14888, 10, -4 }, { -22522, 10, -4 }, { -47257, 10, -4 }, { 25205, 10, -4 }, { -15, 10, -2 }, { 4648, 10, -4 }, { 5661, 10, -4 }, { 41629, 10, -4 }, { 32365, 10, -4 }, { 28354, 10, -4 }, { -14358, 10, -4 }, { -12937, 10, -4 }, { 19588, 10, -4 }, { 49685, 10, -4 }, { 504, 10, -4 }, { -411, 10, -4 }, { -1531, 10, -3 }, { 36207, 10, -4 }, { 66164, 10, -4 }, { -3483, 10, -4 }, { -17974, 10, -4 }, { -28908, 10, -4 }, { -2398, 10, -3 }, { 59513, 10, -4 }, { -14393, 10, -4 }, { -28084, 10, -4 }, { -55861, 10, -4 } }, y { { 10946, 10, -4 }, { 3495, 10, -4 }, { 14021, 10, -4 }, { -2363, 10, -3 }, { 15237, 10, -4 }, { -736, 10, -4 }, { 29039, 10, -4 }, { -2279, 10, -3 }, { -31148, 10, -4 }, { 23448, 10, -4 }, { 12037, 10, -4 }, { -10594, 10, -4 }, { -12499, 10, -4 }, { 3405, 10, -3 }, { -1791, 10, -4 }, { 24396, 10, -4 }, { 32018, 10, -4 }, { -25585, 10, -4 }, { 23264, 10, -4 }, { -7135, 10, -4 }, { 2536, 10, -4 }, { -32411, 10, -4 }, { -8152, 10, -4 }, { 152, 10, -3 }, { -16484, 10, -4 }, { -37465, 10, -4 }, { 17309, 10, -4 }, { 21114, 10, -4 }, { -3824, 10, -4 }, { 13011, 10, -4 }, { 9207, 10, -4 }, { -19708, 10, -4 }, { -39751, 10, -4 }, { 7057, 10, -4 }, { 20178, 10, -4 }, { -1853, 10, -4 }, { -8599, 10, -4 }, { 36145, 10, -4 }, { 29919, 10, -4 }, { 42281, 10, -4 }, { 3834, 10, -3 }, { 36904, 10, -4 }, { 40206, 10, -4 }, { -10518, 10, -4 }, { 6587, 10, -4 }, { -28931, 10, -4 }, { -42042, 10, -4 }, { -33836, 10, -4 }, { -12306, 10, -4 }, { 4862, 10, -4 }, { -7098, 10, -4 }, { -45007, 10, -4 }, { 18884, 10, -4 }, { 25675, 10, -4 }, { -4619, 10, -4 }, { -12948, 10, -4 }, { -48862, 10, -4 }, { 745, 10, -4 } }, z { { 24003, 10, -4 }, { -22448, 10, -4 }, { 25906, 10, -4 }, { 13703, 10, -4 }, { -15278, 10, -4 }, { 8992, 10, -4 }, { 2224, 10, -4 }, { 17048, 10, -4 }, { -19948, 10, -4 }, { 4074, 10, -4 }, { 1424, 10, -3 }, { 1925, 10, -3 }, { 13719, 10, -4 }, { 9025, 10, -4 }, { -1688, 10, -4 }, { -7435, 10, -4 }, { -7138, 10, -4 }, { 4687, 10, -4 }, { -4346, 10, -4 }, { -14018, 10, -4 }, { 356, 10, -4 }, { 28035, 10, -4 }, { -24305, 10, -4 }, { -993, 10, -3 }, { -5777, 10, -4 }, { 2847, 10, -4 }, { -14901, 10, -4 }, { 8797, 10, -4 }, { -22261, 10, -4 }, { 11384, 10, -4 }, { -12314, 10, -4 }, { -17786, 10, -4 }, { -9547, 10, -4 }, { 828, 10, -4 }, { -5782, 10, -4 }, { 15103, 10, -4 }, { 29987, 10, -4 }, { 88, 10, -2 }, { 10534, 10, -4 }, { 1834, 10, -4 }, { 18571, 10, -4 }, { -16901, 10, -4 }, { 153, 10, -4 }, { -15791, 10, -4 }, { 9954, 10, -4 }, { 36937, 10, -4 }, { 25288, 10, -4 }, { 30975, 10, -4 }, { -33908, 10, -4 }, { -8329, 10, -4 }, { -512, 10, -3 }, { 10531, 10, -4 }, { -25183, 10, -4 }, { 17105, 10, -4 }, { -30269, 10, -4 }, { -2626, 10, -3 }, { -11498, 10, -4 }, { 2841, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04265C1B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1242781, 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 { 45672, 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 { "10119406 146 18122927343250245750", "11578080 2 17488742419123608888", "12166972 35 10807061826553623037", "12422481 6 18052851275292111491", "14840074 17 18336548206019939189", "15975801 100 18188769440288097540", "17349148 13 10231745708545515340", "17492 54 18334573499857139797", "18603816 31 14904840388357100614", "19319366 153 17968090868145549658", "20764821 26 18189046654773255312", "3052486 1 18114173190166301576", "35225 105 18261103067700341295", "437795 70 18341612671987834879", "46194498 28 17985270922187125702", "469060 322 17168694362644825311", "5171179 24 18055358191778520864", "57527585 103 17463410864941145275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64762, 10, -2 }, { 941, 10, -2 }, { 485, 10, -2 }, { 258, 10, -2 }, { 28, 10, -1 }, { 211, 10, -2 }, { -36, 10, -2 }, { -318, 10, -2 }, { 41, 10, -1 }, { -301, 10, -2 }, { -62, 10, -2 }, { 12, 10, -2 }, { 113, 10, -2 }, { 41, 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 { 1383073, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3582, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 25, 159, 180, 117, 115, 127, 34, 112, 102, 101, 43, 186, 188, 77, 85, 64, 134, 80, 114, 67, 192, 28, 162, 96, 50, 183, 91, 95, 164, 118, 142, 194, 37, 26, 195, 22, 165, 135, 169, 171, 68, 116, 154, 12, 123, 158, 191, 36, 173, 170, 10, 139, 54, 152, 107, 120, 157, 70, 100, 84, 130, 145, 9, 15, 128, 144, 175, 39, 61, 106, 24, 140, 113, 7, 136, 146, 69, 88, 75, 23, 167, 166, 187, 179, 174, 149, 153, 66, 143, 81, 121, 129, 5, 86, 196, 98, 6, 125, 47, 2, 42, 148, 137, 189, 33, 41, 126, 87, 56, 51, 93, 53, 62, 73, 19, 4, 177, 46, 185, 108, 163, 89, 72, 178, 74, 176, 132, 58, 78, 119, 18, 94, 190, 150, 8, 141, 35, 65, 48, 133, 138, 83, 27, 31, 45, 97, 52, 49, 90, 79, 124, 122, 14, 103, 57, 71, 44, 181, 131, 160, 16, 40, 32, 161, 11, 13, 193, 76, 38, 55, 168, 172, 104, 151, 109, 182, 111, 110, 82, 20, 60, 17, 99, 29, 63, 105, 3, 147, 59, 92, 155, 156, 30, 184 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.19", "10 0.36", "11 0.57", "12 0.43", "13 0.57", "15 0.12", "16 0.57", "17 0.2", "18 0.1", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.37", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "31 0.19", "32 0.16", "33 0.16", "34 -0.15", "38 0.37", "4 -0.57", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.24", "7 -0.73", "8 -0.84", "9 -0.62" } }, { 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 { 11, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 cation", "1 9 acceptor", "6 15 20 21 23 24 29 rings", "6 19 27 28 30 31 34 rings", "6 9 18 25 26 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }