PC-Compound ::= { id { id cid 16155652 }, 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, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173 }, element { o, 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, 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, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 54, 55, 56, 57, 58, 58, 58, 59, 59, 60, 61, 61, 62, 62, 63, 63, 63, 64, 65, 66, 67, 68, 68, 69, 70, 71, 72, 73, 75, 75, 75, 76, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 89, 89, 90, 91, 92, 92, 93, 93, 94, 94, 95, 96, 96, 97, 98, 98, 99, 99, 100, 100, 101, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 111, 111, 112, 113, 114, 115, 115, 116, 116, 117, 117, 118, 118, 119, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126 }, aid2 { 40, 39, 77, 90, 94, 149, 91, 97, 102, 110, 157, 101, 111, 10, 12, 13, 14, 9, 11, 15, 19, 11, 16, 20, 12, 21, 22, 27, 39, 30, 40, 17, 23, 18, 24, 17, 25, 18, 26, 18, 31, 33, 32, 34, 28, 37, 29, 38, 28, 35, 29, 36, 31, 35, 32, 36, 58, 127, 128, 41, 42, 63, 129, 130, 45, 46, 34, 47, 48, 43, 44, 38, 49, 50, 131, 132, 43, 53, 44, 54, 51, 52, 51, 55, 52, 56, 55, 57, 56, 57, 53, 59, 54, 60, 61, 62, 64, 65, 66, 67, 68, 75, 133, 134, 60, 69, 70, 64, 66, 65, 67, 76, 135, 136, 69, 70, 71, 72, 71, 72, 73, 74, 73, 74, 74, 78, 137, 138, 79, 139, 140, 84, 85, 80, 81, 82, 83, 82, 141, 83, 142, 143, 144, 86, 145, 87, 146, 88, 147, 88, 148, 89, 90, 91, 92, 93, 95, 150, 96, 151, 95, 98, 152, 97, 153, 99, 100, 101, 102, 103, 105, 106, 104, 107, 108, 109, 112, 154, 115, 155, 116, 156, 113, 158, 117, 159, 118, 160, 113, 114, 112, 114, 161, 162, 121, 119, 163, 119, 164, 120, 165, 120, 166, 167, 168, 122, 123, 124, 169, 125, 170, 126, 171, 126, 172, 173 }, order { double, double, single, single, single, 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, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 10, bottom 30, below 40, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, 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, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173 }, conformers { { x { { 173506, 10, -4 }, { 119019, 10, -4 }, { 68579, 10, -4 }, { 8081, 10, -3 }, { 63716, 10, -4 }, { 51172, 10, -4 }, { 156814, 10, -4 }, { 143227, 10, -4 }, { 134566, 10, -4 }, { 157255, 10, -4 }, { 134564, 10, -4 }, { 165687, 10, -4 }, { 160826, 10, -4 }, { 143387, 10, -4 }, { 151887, 10, -4 }, { 134566, 10, -4 }, { 151887, 10, -4 }, { 143227, 10, -4 }, { 143387, 10, -4 }, { 125466, 10, -4 }, { 174804, 10, -4 }, { 14951, 10, -3 }, { 169887, 10, -4 }, { 134407, 10, -4 }, { 160826, 10, -4 }, { 125466, 10, -4 }, { 140473, 10, -4 }, { 177249, 10, -4 }, { 139356, 10, -4 }, { 17553, 10, -3 }, { 153267, 10, -4 }, { 119598, 10, -4 }, { 134407, 10, -4 }, { 125386, 10, -4 }, { 169887, 10, -4 }, { 125386, 10, -4 }, { 169232, 10, -4 }, { 149051, 10, -4 }, { 128965, 10, -4 }, { 165135, 10, -4 }, { 182883, 10, -4 }, { 129404, 10, -4 }, { 175247, 10, -4 }, { 115252, 10, -4 }, { 15505, 10, -3 }, { 110451, 10, -4 }, { 137179, 10, -4 }, { 115077, 10, -4 }, { 19076, 10, -3 }, { 140396, 10, -4 }, { 171727, 10, -4 }, { 107653, 10, -4 }, { 190001, 10, -4 }, { 131139, 10, -4 }, { 147222, 10, -4 }, { 108443, 10, -4 }, { 117392, 10, -4 }, { 149174, 10, -4 }, { 160023, 10, -4 }, { 150538, 10, -4 }, { 149612, 10, -4 }, { 10339, 10, -3 }, { 183296, 10, -4 }, { 156478, 10, -4 }, { 109771, 10, -4 }, { 139587, 10, -4 }, { 99885, 10, -4 }, { 107858, 10, -4 }, { 99024, 10, -4 }, { 92498, 10, -4 }, { 129149, 10, -4 }, { 99609, 10, -4 }, { 9104, 10, -3 }, { 93817, 10, -4 }, { 159458, 10, -4 }, { 187905, 10, -4 }, { 110925, 10, -4 }, { 169897, 10, -4 }, { 188716, 10, -4 }, { 175894, 10, -4 }, { 179041, 10, -4 }, { 18217, 10, -3 }, { 185618, 10, -4 }, { 101793, 10, -4 }, { 111961, 10, -4 }, { 93697, 10, -4 }, { 103865, 10, -4 }, { 94734, 10, -4 }, { 86638, 10, -4 }, { 77538, 10, -4 }, { 87678, 10, -4 }, { 76167, 10, -4 }, { 96779, 10, -4 }, { 61445, 10, -4 }, { 66293, 10, -4 }, { 95122, 10, -4 }, { 85135, 10, -4 }, { 51403, 10, -4 }, { 80618, 10, -4 }, { 45278, 10, -4 }, { 46902, 10, -4 }, { 70576, 10, -4 }, { 86005, 10, -4 }, { 36898, 10, -4 }, { 49061, 10, -4 }, { 3537, 10, -3 }, { 66058, 10, -4 }, { 81403, 10, -4 }, { 95995, 10, -4 }, { 54813, 10, -4 }, { 44028, 10, -4 }, { 35242, 10, -4 }, { 56184, 10, -4 }, { 45383, 10, -4 }, { 42936, 10, -4 }, { 29245, 10, -4 }, { 8679, 10, -3 }, { 101382, 10, -4 }, { 33027, 10, -4 }, { 9678, 10, -3 }, { 37241, 10, -4 }, { 28142, 10, -4 }, { 38198, 10, -4 }, { 2, 10, 0 }, { 30057, 10, -4 }, { 20957, 10, -4 }, { 134391, 10, -4 }, { 144873, 10, -4 }, { 181171, 10, -4 }, { 172255, 10, -4 }, { 131678, 10, -4 }, { 159603, 10, -4 }, { 143956, 10, -4 }, { 151669, 10, -4 }, { 189487, 10, -4 }, { 17832, 10, -3 }, { 155829, 10, -4 }, { 159702, 10, -4 }, { 193787, 10, -4 }, { 18192, 10, -3 }, { 170979, 10, -4 }, { 183084, 10, -4 }, { 177389, 10, -4 }, { 191102, 10, -4 }, { 10115, 10, -3 }, { 117622, 10, -4 }, { 88036, 10, -4 }, { 104508, 10, -4 }, { 67538, 10, -4 }, { 80617, 10, -4 }, { 102266, 10, -4 }, { 63613, 10, -4 }, { 99367, 10, -4 }, { 32654, 10, -4 }, { 55204, 10, -4 }, { 33024, 10, -4 }, { 64823, 10, -4 }, { 68828, 10, -4 }, { 75209, 10, -4 }, { 98848, 10, -4 }, { 29742, 10, -4 }, { 51733, 10, -4 }, { 45281, 10, -4 }, { 23101, 10, -4 }, { 83937, 10, -4 }, { 107576, 10, -4 }, { 2923, 10, -3 }, { 10012, 10, -3 }, { 27548, 10, -4 }, { 4384, 10, -3 }, { 14358, 10, -4 }, { 3065, 10, -3 }, { 1591, 10, -3 } }, y { { 25411, 10, -4 }, { -19776, 10, -4 }, { 4394, 10, -4 }, { 20333, 10, -4 }, { 31351, 10, -4 }, { 1536, 10, -3 }, { 5344, 10, -4 }, { -24095, 10, -4 }, { -19095, 10, -4 }, { 15334, 10, -4 }, { -29099, 10, -4 }, { 9957, 10, -4 }, { -3748, 10, -4 }, { 632, 10, -3 }, { -19095, 10, -4 }, { -9095, 10, -4 }, { -9095, 10, -4 }, { -4095, 10, -4 }, { -3451, 10, -3 }, { -24164, 10, -4 }, { 875, 10, -3 }, { 22442, 10, -4 }, { -8887, 10, -4 }, { 11598, 10, -4 }, { -24442, 10, -4 }, { -4027, 10, -4 }, { -37845, 10, -4 }, { -1435, 10, -4 }, { 20644, 10, -4 }, { 6149, 10, -4 }, { -35582, 10, -4 }, { -12047, 10, -4 }, { -39788, 10, -4 }, { -3458, 10, -3 }, { -19303, 10, -4 }, { 6389, 10, -4 }, { 17643, 10, -4 }, { 32589, 10, -4 }, { -20814, 10, -4 }, { 19941, 10, -4 }, { -2103, 10, -3 }, { 23716, 10, -4 }, { -28112, 10, -4 }, { 9039, 10, -4 }, { -45904, 10, -4 }, { -16808, 10, -4 }, { -49889, 10, -4 }, { -34816, 10, -4 }, { -2907, 10, -4 }, { 37904, 10, -4 }, { -37805, 10, -4 }, { 1829, 10, -4 }, { -1335, 10, -3 }, { 33724, 10, -4 }, { -52864, 10, -4 }, { -26922, 10, -4 }, { -44971, 10, -4 }, { -43819, 10, -4 }, { 35187, 10, -4 }, { 3892, 10, -3 }, { -63292, 10, -4 }, { -753, 10, -3 }, { -999, 10, -4 }, { -54838, 10, -4 }, { 21476, 10, -4 }, { -6003, 10, -3 }, { -32393, 10, -4 }, { -48472, 10, -4 }, { -53873, 10, -4 }, { -24066, 10, -4 }, { -60854, 10, -4 }, { -42546, 10, -4 }, { -43867, 10, -4 }, { -34166, 10, -4 }, { -46192, 10, -4 }, { -10494, 10, -4 }, { -13905, 10, -4 }, { -44634, 10, -4 }, { -21017, 10, -4 }, { -36544, 10, -4 }, { -39361, 10, -4 }, { -28669, 10, -4 }, { -31107, 10, -4 }, { -17981, 10, -4 }, { -3959, 10, -4 }, { -1211, 10, -3 }, { 1912, 10, -4 }, { -2164, 10, -4 }, { 3706, 10, -4 }, { -537, 10, -4 }, { 13693, 10, -4 }, { -10579, 10, -4 }, { 17936, 10, -4 }, { -3576, 10, -4 }, { -12235, 10, -4 }, { 2781, 10, -3 }, { 2885, 10, -3 }, { -2205, 10, -4 }, { 37565, 10, -4 }, { -1011, 10, -3 }, { 6512, 10, -4 }, { 38936, 10, -4 }, { 4599, 10, -3 }, { 755, 10, -3 }, { -19367, 10, -4 }, { -8758, 10, -4 }, { 4765, 10, -3 }, { 54868, 10, -4 }, { 45536, 10, -4 }, { 35952, 10, -4 }, { 21614, 10, -4 }, { 17424, 10, -4 }, { 45994, 10, -4 }, { 31653, 10, -4 }, { -27271, 10, -4 }, { -16662, 10, -4 }, { 63292, 10, -4 }, { 53961, 10, -4 }, { -25919, 10, -4 }, { 62839, 10, -4 }, { 3746, 10, -3 }, { 33312, 10, -4 }, { 47414, 10, -4 }, { 39118, 10, -4 }, { 5322, 10, -3 }, { 49072, 10, -4 }, { -3905, 10, -3 }, { -33477, 10, -4 }, { 8723, 10, -4 }, { 885, 10, -4 }, { -15239, 10, -4 }, { 22741, 10, -4 }, { -47167, 10, -4 }, { -38143, 10, -4 }, { -669, 10, -4 }, { -4698, 10, -4 }, { -51218, 10, -4 }, { -39996, 10, -4 }, { -12454, 10, -4 }, { -12115, 10, -4 }, { -32766, 10, -4 }, { -44061, 10, -4 }, { -24721, 10, -4 }, { -34, 10, -1 }, { -24147, 10, -4 }, { -1432, 10, -4 }, { -14637, 10, -4 }, { 8078, 10, -4 }, { 10506, 10, -4 }, { -14895, 10, -4 }, { 1505, 10, -3 }, { -17826, 10, -4 }, { 32328, 10, -4 }, { 303, 10, -3 }, { -20205, 10, -4 }, { -3018, 10, -4 }, { 2525, 10, -3 }, { 53197, 10, -4 }, { 55149, 10, -4 }, { 40032, 10, -4 }, { 20285, 10, -4 }, { 5031, 10, -3 }, { -33011, 10, -4 }, { -15824, 10, -4 }, { 68797, 10, -4 }, { 5368, 10, -3 }, { -3082, 10, -3 }, { 68062, 10, -4 }, { 2714, 10, -3 }, { 49985, 10, -4 }, { 36546, 10, -4 }, { 59391, 10, -4 }, { 52672, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 8, 9, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 54, 55, 56, 57, 59, 59, 60, 61, 61, 62, 62, 64, 65, 66, 67, 68, 68, 69, 70, 71, 72, 73, 77, 77, 78, 78, 79, 79, 80, 81, 84, 85, 86, 87, 89, 89, 90, 92, 94, 94, 97, 98, 99, 100, 100, 102, 103, 103, 105, 106, 107, 108, 109, 110, 110, 111, 115, 116, 117, 118, 121, 121, 122, 123, 124, 125 }, aid2 { 90, 94, 91, 97, 102, 110, 101, 111, 19, 20, 40, 17, 23, 18, 24, 17, 25, 18, 26, 18, 31, 33, 32, 34, 28, 37, 29, 38, 28, 35, 29, 36, 31, 35, 32, 36, 41, 42, 45, 46, 34, 47, 48, 43, 44, 38, 49, 50, 43, 53, 44, 54, 51, 52, 51, 55, 52, 56, 55, 57, 56, 57, 53, 59, 54, 60, 61, 62, 64, 65, 66, 67, 68, 60, 69, 70, 64, 66, 65, 67, 69, 70, 71, 72, 71, 72, 73, 74, 73, 74, 74, 84, 85, 80, 81, 82, 83, 82, 83, 86, 87, 88, 88, 90, 91, 92, 95, 95, 98, 99, 101, 102, 105, 106, 107, 108, 109, 115, 116, 113, 117, 118, 113, 114, 114, 119, 119, 120, 120, 122, 123, 124, 125, 126, 126 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 616, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07FA0000000000000000000000018300001E3C78F103060C1 83060800000001FE00001E00100000000E08E19E0630C0F2C99000A8033C73C400828020210220 0899213064980820F2C0D1D1842408609000C8C8071888C08FC800020000100000900004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C120H47N5O/c126-39-116-37-11-13-41-22-20-40(21-23-4 1)12-10-36-115(38-121-46-26-24-45(25-27-46)58-53-34-32-51(124-53)56(43-16-6-2- 7-17-43)49-30-28-47(122-49)55(42-14-4-1-5-15-42)48-29-31-50(123-48)57(44-18-8- 3-9-19-44)52-33-35-54(58)125-52)117-107-93-87-76-68-61-59-60-62-67(61)80(87)88 -77-69(62)66-71-64(60)73-72-63(59)70-65(68)74-81-89-78(70)83(72)95-96-84(73)79 (71)90-82-75(66)86(77)98-102-92(82)104-100(90)110(96)119(116)109(95)99(89)103- 91(81)101(97(107)85(74)76)111(117)105-106(114(104)120(116,119)113(103)105)112( 102)118(115,117)108(98)94(88)93/h1-9,14-35,38-39,122,125H,10-13,36-37H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "IAATUPWEROMWBB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 243, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1574381416, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C120H47N5O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 157469008, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15 C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C% 21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)C1=C9C=CC(= N9)C(=C9C=CC(=C(C%10=NC(=C(C%12=CC=C1N%12)C1=CC=CC=C1)C=C%10)C1=CC=CC=C1)N9)C1 =CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%1 9=C67)C=O)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15 C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C% 21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)C1=C9C=CC(= N9)C(=C9C=CC(=C(C%10=NC(=C(C%12=CC=C1N%12)C1=CC=CC=C1)C=C%10)C1=CC=CC=C1)N9)C1 =CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%1 9=C67)C=O)C=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 868, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1573378061, 10, -6 } } }, count { heavy-atom 126, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }