PC-Compounds ::= { { id { id cid 11168541 }, 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, 62, 63, 64, 65, 66, 67, 68, 69 }, element { f, f, f, f, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37 }, aid2 { 32, 38, 38, 38, 14, 49, 20, 10, 13, 15, 15, 21, 19, 20, 26, 11, 14, 39, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 16, 18, 48, 20, 22, 24, 25, 19, 23, 21, 50, 28, 29, 27, 30, 51, 52, 53, 54, 55, 56, 57, 58, 59, 33, 35, 31, 60, 32, 61, 36, 62, 34, 38, 34, 37, 63, 64, 65, 66, 67, 37, 68, 69 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 39, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -56037, 10, -4 }, { -36532, 10, -4 }, { -57395, 10, -4 }, { -42436, 10, -4 }, { 57403, 10, -4 }, { -305, 10, -4 }, { 5143, 10, -3 }, { 36085, 10, -4 }, { -723, 10, -4 }, { 63317, 10, -4 }, { 74753, 10, -4 }, { 7007, 10, -3 }, { 5506, 10, -3 }, { 65077, 10, -4 }, { 38473, 10, -4 }, { 2868, 10, -3 }, { -20867, 10, -4 }, { 15594, 10, -4 }, { 12743, 10, -4 }, { -6413, 10, -4 }, { 23249, 10, -4 }, { -31372, 10, -4 }, { 5168, 10, -4 }, { -24797, 10, -4 }, { -20609, 10, -4 }, { -7671, 10, -4 }, { -1844, 10, -4 }, { -33216, 10, -4 }, { -3908, 10, -3 }, { 2191, 10, -4 }, { -42769, 10, -4 }, { -48632, 10, -4 }, { -11834, 10, -4 }, { -50478, 10, -4 }, { 1068, 10, -4 }, { -7798, 10, -4 }, { -1481, 10, -3 }, { -44745, 10, -4 }, { 62795, 10, -4 }, { 7564, 10, -3 }, { 84484, 10, -4 }, { 71929, 10, -4 }, { 7508, 10, -3 }, { 49808, 10, -4 }, { 53107, 10, -4 }, { 61854, 10, -4 }, { 75519, 10, -4 }, { 30723, 10, -4 }, { 58713, 10, -4 }, { 21724, 10, -4 }, { -18376, 10, -4 }, { -35158, 10, -4 }, { -23791, 10, -4 }, { -11997, 10, -4 }, { -20244, 10, -4 }, { -29594, 10, -4 }, { -449, 10, -4 }, { -12118, 10, -4 }, { -15251, 10, -4 }, { -27101, 10, -4 }, { -38091, 10, -4 }, { 7653, 10, -4 }, { -17376, 10, -4 }, { -57942, 10, -4 }, { -5347, 10, -4 }, { -747, 10, -4 }, { 11423, 10, -4 }, { -10093, 10, -4 }, { -22584, 10, -4 } }, y { { 4917, 10, -4 }, { -11724, 10, -4 }, { -13616, 10, -4 }, { -26269, 10, -4 }, { 22703, 10, -4 }, { 24292, 10, -4 }, { -4115, 10, -4 }, { 13586, 10, -4 }, { 13606, 10, -4 }, { 4507, 10, -4 }, { -5212, 10, -4 }, { -18364, 10, -4 }, { -18304, 10, -4 }, { 10812, 10, -4 }, { 28, 10, -3 }, { -9374, 10, -4 }, { 27173, 10, -4 }, { -5099, 10, -4 }, { 8509, 10, -4 }, { 21568, 10, -4 }, { 17364, 10, -4 }, { 16114, 10, -4 }, { -15017, 10, -4 }, { 34677, 10, -4 }, { 37983, 10, -4 }, { 10182, 10, -4 }, { -20148, 10, -4 }, { 6651, 10, -4 }, { 15529, 10, -4 }, { -19417, 10, -4 }, { -3398, 10, -4 }, { 5479, 10, -4 }, { -29679, 10, -4 }, { -3984, 10, -4 }, { -15668, 10, -4 }, { -28948, 10, -4 }, { -3408, 10, -3 }, { -13517, 10, -4 }, { 12236, 10, -4 }, { -6315, 10, -4 }, { -2024, 10, -4 }, { -18442, 10, -4 }, { -27052, 10, -4 }, { -23821, 10, -4 }, { -22977, 10, -4 }, { 4148, 10, -4 }, { 13627, 10, -4 }, { -20028, 10, -4 }, { 26561, 10, -4 }, { 28114, 10, -4 }, { 4344, 10, -3 }, { 38265, 10, -4 }, { 28505, 10, -4 }, { 44642, 10, -4 }, { 34605, 10, -4 }, { 44269, 10, -4 }, { 6427, 10, -4 }, { 18774, 10, -4 }, { 2587, 10, -4 }, { 6916, 10, -4 }, { 22686, 10, -4 }, { -15678, 10, -4 }, { -33807, 10, -4 }, { -11776, 10, -4 }, { -20745, 10, -4 }, { -4935, 10, -4 }, { -17937, 10, -4 }, { -32399, 10, -4 }, { -41504, 10, -4 } }, z { { -25465, 10, -4 }, { 28918, 10, -4 }, { 23303, 10, -4 }, { 13869, 10, -4 }, { 14642, 10, -4 }, { 12751, 10, -4 }, { -41, 10, -4 }, { -2116, 10, -4 }, { -7826, 10, -4 }, { 284, 10, -4 }, { -2978, 10, -4 }, { 3024, 10, -4 }, { 278, 10, -4 }, { 14091, 10, -4 }, { -1982, 10, -4 }, { -3673, 10, -4 }, { 507, 10, -4 }, { -5628, 10, -4 }, { -5829, 10, -4 }, { 2319, 10, -4 }, { -4042, 10, -4 }, { -1175, 10, -4 }, { -7423, 10, -4 }, { 13556, 10, -4 }, { -10564, 10, -4 }, { -20308, 10, -4 }, { 3489, 10, -4 }, { 8904, 10, -4 }, { -12786, 10, -4 }, { -20322, 10, -4 }, { 7374, 10, -4 }, { -14318, 10, -4 }, { 1502, 10, -4 }, { -4237, 10, -4 }, { 17454, 10, -4 }, { -22307, 10, -4 }, { -11396, 10, -4 }, { 18152, 10, -4 }, { -7485, 10, -4 }, { -13861, 10, -4 }, { 867, 10, -4 }, { 1383, 10, -3 }, { -1337, 10, -4 }, { 8152, 10, -4 }, { -9449, 10, -4 }, { 22162, 10, -4 }, { 15786, 10, -4 }, { -3563, 10, -4 }, { 23471, 10, -4 }, { -4196, 10, -4 }, { 15114, 10, -4 }, { 13155, 10, -4 }, { 22555, 10, -4 }, { -9179, 10, -4 }, { -20876, 10, -4 }, { -9943, 10, -4 }, { -27621, 10, -4 }, { -25089, 10, -4 }, { -18375, 10, -4 }, { 17878, 10, -4 }, { -20865, 10, -4 }, { -28951, 10, -4 }, { 9887, 10, -4 }, { -5523, 10, -4 }, { 24744, 10, -4 }, { 18568, 10, -4 }, { 20187, 10, -4 }, { -32345, 10, -4 }, { -12941, 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 "00AA6B1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1510589, 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 { 45671, 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 18270407062682207102", "11007060 377 17988912392928637648", "11488393 25 17557996039056633910", "11513181 2 17914616059972859007", "11578080 2 17201338905859844338", "11828532 37 17099204214542664739", "12128747 34 18187933833343042442", "12156800 1 10103457269683329675", "12422481 6 18340782510517277482", "131258 38 17176033765489374899", "13782708 43 18270121202527373886", "13811026 1 18334010614375830443", "15183329 4 17989201539191926886", "15328829 1 17896337951230382492", "15361156 5 18337112388866032982", "21796203 349 18124627359328783137", "23559900 14 18259699021206205781", "23569914 152 8354660506069226088", "23569943 247 17057533526882316094", "24893992 56 17241336914787429139", "3383291 50 18271799082946848374", "392239 28 18342750623641052673", "4258327 124 18041287651468324636", "4403749 210 18411410684032153228", "57527295 17 18123161573908142069", "57527358 35 16371868403270210693", "57527452 28 17703781536472732199", "6009941 240 17458059348322114030", "9896288 288 17915185615390743521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72625, 10, -2 }, { 1503, 10, -2 }, { 397, 10, -2 }, { 202, 10, -2 }, { 2301, 10, -2 }, { 46, 10, -2 }, { 31, 10, -2 }, { -45, 10, -2 }, { 371, 10, -2 }, { -25, 10, -1 }, { -13, 10, -2 }, { -297, 10, -2 }, { -69, 10, -2 }, { 188, 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 { 1575447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4016, 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, 46, 78, 154, 141, 169, 36, 88, 113, 172, 107, 73, 134, 97, 95, 145, 29, 121, 122, 120, 115, 190, 100, 86, 105, 163, 47, 166, 148, 162, 191, 117, 182, 96, 178, 143, 101, 99, 3, 37, 92, 81, 153, 40, 136, 15, 164, 180, 129, 192, 181, 144, 38, 90, 167, 157, 74, 185, 174, 150, 168, 41, 132, 106, 130, 127, 7, 159, 187, 135, 170, 60, 189, 87, 111, 149, 79, 85, 123, 89, 176, 76, 43, 125, 158, 28, 146, 108, 109, 62, 188, 84, 112, 138, 22, 49, 156, 119, 142, 177, 94, 57, 83, 45, 110, 82, 26, 151, 165, 161, 98, 183, 175, 72, 77, 102, 42, 91, 56, 126, 13, 133, 104, 70, 131, 59, 30, 67, 55, 75, 179, 32, 16, 80, 44, 118, 12, 39, 160, 6, 25, 68, 171, 35, 93, 63, 21, 147, 50, 8, 31, 61, 18, 114, 184, 139, 140, 65, 14, 11, 124, 128, 19, 137, 53, 155, 103, 152, 51, 186, 71, 173, 64, 34, 66, 116, 69, 2, 48, 33, 23, 20, 4, 27, 54, 52, 17, 5, 10, 58, 24, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 0.37", "13 0.37", "14 0.28", "15 0.41", "16 -0.15", "17 0.2", "19 0.12", "2 -0.34", "20 0.57", "21 0.16", "22 -0.14", "26 0.3", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.14", "32 0.19", "33 -0.15", "34 -0.15", "35 0.14", "36 -0.15", "37 -0.15", "38 1.16", "4 -0.34", "48 0.15", "49 0.4", "5 -0.68", "50 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.84", "8 -0.62", "9 -0.48" } }, { 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 { 9, 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 5 acceptor", "1 5 donor", "1 6 acceptor", "3 17 24 25 hydrophobe", "3 7 8 15 cation", "5 7 10 11 12 13 rings", "6 22 28 29 31 32 34 rings", "6 23 27 30 33 36 37 rings", "6 8 15 16 18 19 21 rings" } } }, count { heavy-atom 38, 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 } } }