PC-Compounds ::= { { id { id cid 69499351 }, 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 }, element { s, o, n, n, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 28, 29, 29, 30, 30, 30, 31, 32, 33, 33, 34 }, aid2 { 10, 32, 35, 12, 15, 16, 13, 14, 18, 7, 19, 57, 18, 27, 24, 27, 29, 59, 27, 28, 35, 63, 12, 13, 36, 37, 38, 39, 40, 41, 17, 20, 21, 42, 43, 22, 44, 45, 19, 24, 26, 23, 25, 46, 47, 48, 49, 50, 51, 52, 25, 53, 54, 55, 28, 56, 58, 31, 33, 31, 32, 35, 60, 34, 34, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, 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, 62, 63 }, conformers { { x { { -59278, 10, -4 }, { -64115, 10, -4 }, { -8113, 10, -4 }, { 23061, 10, -4 }, { 53966, 10, -4 }, { 2917, 10, -4 }, { 42391, 10, -4 }, { -16652, 10, -4 }, { 3719, 10, -4 }, { -67195, 10, -4 }, { 7452, 10, -4 }, { -1269, 10, -4 }, { 14537, 10, -4 }, { 36303, 10, -4 }, { 923, 10, -4 }, { -19969, 10, -4 }, { 40223, 10, -4 }, { 16338, 10, -4 }, { 53337, 10, -4 }, { 45817, 10, -4 }, { -5884, 10, -4 }, { -16177, 10, -4 }, { 62976, 10, -4 }, { 34056, 10, -4 }, { 58921, 10, -4 }, { 24033, 10, -4 }, { -2662, 10, -4 }, { 17114, 10, -4 }, { -26495, 10, -4 }, { -47561, 10, -4 }, { -38149, 10, -4 }, { -4562, 10, -3 }, { -24467, 10, -4 }, { -34068, 10, -4 }, { -60413, 10, -4 }, { 15123, 10, -4 }, { 1251, 10, -4 }, { 4942, 10, -4 }, { -8567, 10, -4 }, { 7251, 10, -4 }, { 20578, 10, -4 }, { 5347, 10, -4 }, { 9389, 10, -4 }, { -25983, 10, -4 }, { -26677, 10, -4 }, { 4309, 10, -3 }, { -10981, 10, -4 }, { -1307, 10, -3 }, { 1632, 10, -4 }, { -10575, 10, -4 }, { -10681, 10, -4 }, { -25387, 10, -4 }, { 73149, 10, -4 }, { 23823, 10, -4 }, { 66113, 10, -4 }, { 34788, 10, -4 }, { 61987, 10, -4 }, { 22304, 10, -4 }, { -20095, 10, -4 }, { -39794, 10, -4 }, { -15758, 10, -4 }, { -32493, 10, -4 }, { -76285, 10, -4 } }, y { { -12404, 10, -4 }, { 16453, 10, -4 }, { -31619, 10, -4 }, { 5169, 10, -4 }, { -3807, 10, -4 }, { 16873, 10, -4 }, { -852, 10, -4 }, { 28772, 10, -4 }, { 40321, 10, -4 }, { -3013, 10, -4 }, { -13222, 10, -4 }, { -24738, 10, -4 }, { -5276, 10, -4 }, { 1558, 10, -4 }, { -4103, 10, -3 }, { -38623, 10, -4 }, { 221, 10, -4 }, { 17115, 10, -4 }, { -3344, 10, -4 }, { -765, 10, -4 }, { -47789, 10, -4 }, { -49417, 10, -4 }, { -5705, 10, -4 }, { 1592, 10, -4 }, { -4334, 10, -4 }, { 28415, 10, -4 }, { 2865, 10, -3 }, { 39844, 10, -4 }, { 18736, 10, -4 }, { 9349, 10, -4 }, { 19394, 10, -4 }, { -1162, 10, -4 }, { 8187, 10, -4 }, { -1859, 10, -4 }, { 8309, 10, -4 }, { -17233, 10, -4 }, { -6681, 10, -4 }, { -31531, 10, -4 }, { -20302, 10, -4 }, { -973, 10, -4 }, { -12156, 10, -4 }, { -48489, 10, -4 }, { -35481, 10, -4 }, { -42818, 10, -4 }, { -31454, 10, -4 }, { 236, 10, -4 }, { -40539, 10, -4 }, { -55432, 10, -4 }, { -52868, 10, -4 }, { -45654, 10, -4 }, { -57741, 10, -4 }, { -53768, 10, -4 }, { -8473, 10, -4 }, { 4251, 10, -4 }, { -6072, 10, -4 }, { 28705, 10, -4 }, { -6072, 10, -4 }, { 49225, 10, -4 }, { 37512, 10, -4 }, { 2751, 10, -3 }, { 7715, 10, -4 }, { -9858, 10, -4 }, { -568, 10, -3 } }, z { { -4988, 10, -4 }, { 19318, 10, -4 }, { 292, 10, -4 }, { -10619, 10, -4 }, { 23054, 10, -4 }, { -5691, 10, -4 }, { 29202, 10, -4 }, { -785, 10, -4 }, { -186, 10, -4 }, { 6819, 10, -4 }, { -549, 10, -3 }, { -10586, 10, -4 }, { -16455, 10, -4 }, { -6978, 10, -4 }, { 6936, 10, -4 }, { -4682, 10, -4 }, { 6445, 10, -4 }, { -7053, 10, -4 }, { 9387, 10, -4 }, { -16991, 10, -4 }, { 18718, 10, -4 }, { -14679, 10, -4 }, { -44, 10, -3 }, { 19066, 10, -4 }, { -13756, 10, -4 }, { -5176, 10, -4 }, { -2294, 10, -4 }, { -1719, 10, -4 }, { -2137, 10, -4 }, { 3881, 10, -4 }, { 5514, 10, -4 }, { -5078, 10, -4 }, { -11175, 10, -4 }, { -12694, 10, -4 }, { 11017, 10, -4 }, { 1235, 10, -4 }, { 733, 10, -4 }, { -16565, 10, -4 }, { -17479, 10, -4 }, { -23448, 10, -4 }, { -22515, 10, -4 }, { 239, 10, -4 }, { 11147, 10, -4 }, { 3451, 10, -4 }, { -9558, 10, -4 }, { -27476, 10, -4 }, { 25158, 10, -4 }, { 15611, 10, -4 }, { 24868, 10, -4 }, { -23284, 10, -4 }, { -102, 10, -2 }, { -18749, 10, -4 }, { 2092, 10, -4 }, { 21313, 10, -4 }, { -21721, 10, -4 }, { -6378, 10, -4 }, { 28801, 10, -4 }, { -65, 10, -4 }, { 3074, 10, -4 }, { 12531, 10, -4 }, { -17625, 10, -4 }, { -19853, 10, -4 }, { 1044, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042479D700000001" }, { 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 { 107418, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61052, 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 { "1100329 8 18337951306566728311", "11479125 193 14762909061627379259", "11578080 2 16844154839931500096", "11607047 403 15833634530764796967", "12633257 1 18410009970341669949", "13140716 1 18268422619712054692", "13692114 37 18131064991773508527", "13947930 73 17968954083705372843", "14040222 383 18341622533944512715", "14117953 113 18412540995096866573", "14705955 166 17632292320552213264", "14725015 67 18410004442919531385", "15001296 14 18189892196178723457", "15264996 19 17170140237288575267", "15328829 1 17676205754941463998", "16112460 7 18340772657899321009", "16728300 4 17606097507986523002", "19319366 153 17530679923047946722", "19841028 212 18192148416521292523", "20028762 73 18272089413702589951", "20764821 26 18266463294270591759", "21033648 29 17489294344054541426", "22956985 138 17610903379102391090", "3178227 256 18335718138959560937", "3383291 50 18409729590418725867", "3680242 22 18408887325914568233", "3882209 13 17481110803215072655", "392239 28 18339374075573555731", "437795 70 18270976707993582326", "469060 322 18267600030206433753", "5104073 3 18271534208023946905", "563151 40 17338193748117221004", "6371009 1 18341038718860690951", "9896288 288 17984711017059782705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67842, 10, -2 }, { 1433, 10, -2 }, { 56, 10, -1 }, { 185, 10, -2 }, { 484, 10, -2 }, { 497, 10, -2 }, { 98, 10, -2 }, { -179, 10, -2 }, { 426, 10, -2 }, { 298, 10, -2 }, { 13, 10, -2 }, { -167, 10, -2 }, { 83, 10, -2 }, { -14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1463044, 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 { 3777, 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, 37, 127, 46, 121, 70, 180, 81, 125, 42, 74, 182, 176, 175, 88, 21, 164, 95, 43, 146, 156, 132, 109, 159, 10, 147, 107, 3, 44, 102, 51, 167, 61, 63, 173, 73, 15, 153, 136, 118, 138, 183, 19, 33, 171, 45, 119, 69, 181, 137, 120, 110, 23, 93, 106, 71, 133, 36, 134, 168, 172, 32, 62, 131, 8, 177, 41, 38, 96, 117, 145, 151, 157, 20, 113, 80, 55, 79, 47, 112, 158, 142, 48, 152, 155, 143, 82, 84, 108, 148, 64, 75, 68, 161, 31, 91, 29, 39, 101, 56, 130, 87, 140, 150, 77, 111, 105, 76, 17, 124, 170, 123, 26, 28, 49, 141, 66, 179, 85, 9, 103, 115, 116, 162, 2, 128, 144, 58, 122, 98, 57, 126, 5, 94, 16, 104, 60, 35, 149, 178, 78, 24, 7, 86, 40, 18, 50, 59, 72, 34, 89, 92, 135, 54, 163, 154, 97, 90, 25, 13, 12, 83, 65, 100, 174, 129, 165, 11, 139, 22, 99, 6, 67, 160, 27, 53, 114, 14, 52, 169, 166, 4, 30 } } } } }, 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 { "43", "1 -0.09", "10 -0.44", "12 0.27", "13 0.37", "14 0.1", "15 0.27", "16 0.27", "18 0.41", "19 -0.15", "2 -0.57", "20 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.72", "28 0.16", "29 0.1", "3 -0.81", "30 0.09", "31 -0.15", "32 0.1", "33 -0.15", "34 -0.15", "35 0.54", "4 -0.57", "46 0.15", "5 0.3", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.27", "58 0.15", "59 0.4", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.37", "7 -0.71", "8 -0.6", "9 -0.62" } }, { 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 { 1, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 cation", "1 5 donor", "1 7 acceptor", "1 8 donor", "4 6 8 9 27 cation", "5 1 10 30 32 35 rings", "5 5 7 17 19 24 rings", "6 14 17 19 20 23 25 rings", "6 29 30 31 32 33 34 rings", "6 6 9 18 26 27 28 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 12 } } }