PC-Compounds ::= { { id { id cid 70247646 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47 }, aid2 { 11, 61, 17, 18, 28, 26, 34, 26, 17, 20, 62, 29, 30, 73, 9, 10, 11, 48, 12, 49, 50, 13, 51, 52, 15, 53, 14, 54, 55, 14, 56, 57, 58, 59, 16, 17, 60, 18, 19, 22, 23, 63, 21, 26, 64, 25, 65, 66, 24, 67, 24, 68, 69, 27, 29, 30, 31, 32, 70, 71, 72, 33, 35, 74, 37, 38, 36, 75, 39, 76, 77, 36, 78, 79, 40, 80, 41, 81, 43, 44, 42, 82, 42, 83, 84, 45, 85, 46, 86, 47, 87, 47, 88, 89 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 15, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 17, bottom 16, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 21, bottom 26, below 64, parity clockwise, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89 }, conformers { { x { { 15108, 10, -4 }, { -10039, 10, -4 }, { -3041, 10, -4 }, { 15356, 10, -4 }, { 353, 10, -3 }, { -4654, 10, -4 }, { -49996, 10, -4 }, { 10099, 10, -4 }, { 22964, 10, -4 }, { 12659, 10, -4 }, { 4332, 10, -4 }, { 29215, 10, -4 }, { 18926, 10, -4 }, { 31664, 10, -4 }, { -1924, 10, -4 }, { -13935, 10, -4 }, { -5953, 10, -4 }, { -13871, 10, -4 }, { -25106, 10, -4 }, { -8045, 10, -4 }, { -19378, 10, -4 }, { -24979, 10, -4 }, { -36215, 10, -4 }, { -36151, 10, -4 }, { -31992, 10, -4 }, { 4094, 10, -4 }, { -38366, 10, -4 }, { -512, 10, -3 }, { -39374, 10, -4 }, { -49633, 10, -4 }, { -35622, 10, -4 }, { 7937, 10, -4 }, { -5833, 10, -3 }, { 27284, 10, -4 }, { -44234, 10, -4 }, { -55408, 10, -4 }, { 11717, 10, -4 }, { 16295, 10, -4 }, { 38685, 10, -4 }, { 23855, 10, -4 }, { 28432, 10, -4 }, { 32212, 10, -4 }, { 49267, 10, -4 }, { 38698, 10, -4 }, { 59865, 10, -4 }, { 49295, 10, -4 }, { 59878, 10, -4 }, { 2801, 10, -4 }, { 21007, 10, -4 }, { 30457, 10, -4 }, { 19311, 10, -4 }, { 3245, 10, -4 }, { -2956, 10, -4 }, { 38677, 10, -4 }, { 22585, 10, -4 }, { 11704, 10, -4 }, { 21181, 10, -4 }, { 3551, 10, -3 }, { 39386, 10, -4 }, { 5923, 10, -4 }, { 1127, 10, -3 }, { -943, 10, -4 }, { -25402, 10, -4 }, { -11461, 10, -4 }, { -15691, 10, -4 }, { -21999, 10, -4 }, { -25066, 10, -4 }, { -44921, 10, -4 }, { -44793, 10, -4 }, { -9035, 10, -4 }, { -12437, 10, -4 }, { -38044, 10, -4 }, { -57074, 10, -4 }, { -26967, 10, -4 }, { -67022, 10, -4 }, { 25744, 10, -4 }, { 29525, 10, -4 }, { -42157, 10, -4 }, { -61954, 10, -4 }, { 53, 10, -2 }, { 13476, 10, -4 }, { 26801, 10, -4 }, { 34938, 10, -4 }, { 41664, 10, -4 }, { 49376, 10, -4 }, { 30646, 10, -4 }, { 68105, 10, -4 }, { 49308, 10, -4 }, { 68127, 10, -4 } }, y { { -19479, 10, -4 }, { -3199, 10, -4 }, { -12543, 10, -4 }, { 26539, 10, -4 }, { 42687, 10, -4 }, { 10286, 10, -4 }, { 9687, 10, -4 }, { -36419, 10, -4 }, { -31911, 10, -4 }, { -48859, 10, -4 }, { -25088, 10, -4 }, { -43239, 10, -4 }, { -60158, 10, -4 }, { -55615, 10, -4 }, { -13768, 10, -4 }, { -18329, 10, -4 }, { -1864, 10, -4 }, { -17479, 10, -4 }, { -23414, 10, -4 }, { 22908, 10, -4 }, { 29955, 10, -4 }, { -21714, 10, -4 }, { -2765, 10, -3 }, { -268, 10, -2 }, { 21764, 10, -4 }, { 31928, 10, -4 }, { 18269, 10, -4 }, { -987, 10, -4 }, { 16345, 10, -4 }, { 10694, 10, -4 }, { 2083, 10, -3 }, { 3084, 10, -4 }, { 5532, 10, -4 }, { 34321, 10, -4 }, { 1573, 10, -3 }, { 8201, 10, -4 }, { -2101, 10, -4 }, { 12055, 10, -4 }, { 2704, 10, -3 }, { 1685, 10, -4 }, { 15841, 10, -4 }, { 10658, 10, -4 }, { 3421, 10, -3 }, { 131, 10, -2 }, { 27441, 10, -4 }, { 6329, 10, -4 }, { 13499, 10, -4 }, { -39393, 10, -4 }, { -23556, 10, -4 }, { -28459, 10, -4 }, { -46364, 10, -4 }, { -52391, 10, -4 }, { -29076, 10, -4 }, { -39858, 10, -4 }, { -4583, 10, -3 }, { -63734, 10, -4 }, { -68624, 10, -4 }, { -63742, 10, -4 }, { -53406, 10, -4 }, { -9888, 10, -4 }, { -13806, 10, -4 }, { 10492, 10, -4 }, { -2414, 10, -3 }, { 20802, 10, -4 }, { 32934, 10, -4 }, { 39303, 10, -4 }, { -21293, 10, -4 }, { -31594, 10, -4 }, { -30117, 10, -4 }, { 7182, 10, -4 }, { -2941, 10, -4 }, { 16614, 10, -4 }, { 4733, 10, -4 }, { 26676, 10, -4 }, { -343, 10, -4 }, { 44033, 10, -4 }, { 35771, 10, -4 }, { 17661, 10, -4 }, { 4324, 10, -4 }, { -9116, 10, -4 }, { 16151, 10, -4 }, { -2357, 10, -4 }, { 22829, 10, -4 }, { 13606, 10, -4 }, { 45073, 10, -4 }, { 725, 10, -3 }, { 33022, 10, -4 }, { -4528, 10, -4 }, { 8226, 10, -4 } }, z { { -27334, 10, -4 }, { -31641, 10, -4 }, { 17377, 10, -4 }, { -16033, 10, -4 }, { -27354, 10, -4 }, { -13539, 10, -4 }, { -15288, 10, -4 }, { -11297, 10, -4 }, { -425, 10, -3 }, { -19913, 10, -4 }, { -19764, 10, -4 }, { 386, 10, -3 }, { -11775, 10, -4 }, { -4716, 10, -4 }, { -11291, 10, -4 }, { -3177, 10, -4 }, { -20123, 10, -4 }, { 10745, 10, -4 }, { -9803, 10, -4 }, { -19686, 10, -4 }, { -12084, 10, -4 }, { 18041, 10, -4 }, { -2506, 10, -4 }, { 11417, 10, -4 }, { -10525, 10, -4 }, { -21487, 10, -4 }, { 1707, 10, -4 }, { 25474, 10, -4 }, { -20792, 10, -4 }, { -1562, 10, -4 }, { 15289, 10, -4 }, { 31647, 10, -4 }, { 8111, 10, -4 }, { -17451, 10, -4 }, { 25074, 10, -4 }, { 21517, 10, -4 }, { 44032, 10, -4 }, { 24998, 10, -4 }, { -10956, 10, -4 }, { 49769, 10, -4 }, { 30734, 10, -4 }, { 43121, 10, -4 }, { -5374, 10, -4 }, { -10501, 10, -4 }, { 662, 10, -4 }, { -4465, 10, -4 }, { 1115, 10, -4 }, { -3662, 10, -4 }, { 2549, 10, -4 }, { -11477, 10, -4 }, { -28277, 10, -4 }, { -24291, 10, -4 }, { -26924, 10, -4 }, { 8237, 10, -4 }, { 12208, 10, -4 }, { -4333, 10, -4 }, { -18357, 10, -4 }, { 1548, 10, -4 }, { -12188, 10, -4 }, { -4689, 10, -4 }, { -3423, 10, -3 }, { -4088, 10, -4 }, { -20637, 10, -4 }, { -29902, 10, -4 }, { -2185, 10, -4 }, { -17216, 10, -4 }, { 28895, 10, -4 }, { -7664, 10, -4 }, { 17098, 10, -4 }, { 19294, 10, -4 }, { 33402, 10, -4 }, { -31518, 10, -4 }, { -20532, 10, -4 }, { 18265, 10, -4 }, { 5352, 10, -4 }, { -12602, 10, -4 }, { -28082, 10, -4 }, { 35565, 10, -4 }, { 29281, 10, -4 }, { 49297, 10, -4 }, { 15335, 10, -4 }, { 5941, 10, -3 }, { 25559, 10, -4 }, { 47583, 10, -4 }, { -5679, 10, -4 }, { -14865, 10, -4 }, { 5008, 10, -4 }, { -4123, 10, -4 }, { 5816, 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 "042FE4DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1088653, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71143, 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 { "10032420 55 17487353752579786082", "11445158 3 16768970032301527063", "11578080 2 18200050494419925875", "11607047 403 18338251448083542059", "12156800 1 17983552372685583733", "12422481 6 18189918550288040309", "13165053 137 18261950855289711875", "13642711 20 16271111287814893497", "15274700 242 17387956802941094384", "20764821 26 17915434247063297648", "3493558 16 18126303959762710712", "5171179 24 17976827484370751317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 92793, 10, -2 }, { 1058, 10, -2 }, { 699, 10, -2 }, { 455, 10, -2 }, { 138, 10, -2 }, { 102, 10, -1 }, { 564, 10, -2 }, { -805, 10, -2 }, { 186, 10, -2 }, { -694, 10, -2 }, { -496, 10, -2 }, { -211, 10, -2 }, { -229, 10, -2 }, { 64, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2007596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 5041, 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, 180, 146, 57, 67, 2, 79, 149, 182, 152, 74, 153, 129, 107, 83, 33, 175, 165, 145, 82, 187, 58, 38, 121, 50, 193, 76, 179, 172, 99, 173, 181, 9, 185, 176, 16, 84, 147, 159, 35, 163, 143, 69, 122, 101, 81, 167, 162, 170, 114, 100, 142, 18, 108, 136, 189, 22, 120, 126, 151, 43, 23, 123, 168, 144, 125, 41, 127, 150, 161, 177, 155, 115, 158, 194, 137, 61, 178, 11, 98, 19, 45, 186, 37, 192, 154, 174, 104, 72, 111, 131, 118, 113, 93, 106, 138, 102, 6, 105, 54, 117, 133, 30, 94, 55, 148, 96, 3, 157, 92, 26, 134, 42, 51, 87, 116, 29, 89, 171, 62, 31, 65, 59, 17, 73, 20, 47, 12, 56, 95, 75, 141, 63, 21, 164, 191, 52, 183, 119, 169, 24, 135, 140, 70, 44, 85, 60, 190, 130, 184, 166, 112, 78, 132, 88, 109, 80, 160, 27, 40, 53, 124, 91, 188, 110, 97, 36, 68, 48, 32, 5, 103, 15, 139, 7, 90, 71, 156, 49, 10, 77, 128, 66, 34, 86, 13, 25, 39, 14, 64, 46, 4, 8, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "62", "1 -0.68", "11 0.28", "15 0.2", "16 -0.14", "17 0.57", "18 0.08", "19 -0.15", "2 -0.57", "20 0.36", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.18", "26 0.66", "28 0.42", "29 -0.3", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 0.42", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.14", "4 -0.43", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "45 -0.15", "46 -0.15", "47 -0.15", "5 -0.57", "6 -0.73", "61 0.4", "62 0.37", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.03", "72 0.15", "73 0.27", "74 0.15", "75 0.15", "78 0.15", "79 0.15", "80 0.15", "81 0.15", "82 0.15", "83 0.15", "84 0.15", "85 0.15", "86 0.15", "87 0.15", "88 0.15", "89 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 162, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "5 7 25 27 29 30 rings", "6 16 18 19 22 23 24 rings", "6 27 30 31 33 35 36 rings", "6 32 37 38 40 41 42 rings", "6 39 43 44 45 46 47 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 47, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }