PC-Compound ::= { id { id cid 16151960 }, 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, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 40, 41, 41, 42, 42, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 70, 70, 71, 71, 72, 72, 73, 74, 75, 76, 76, 77, 77, 78, 78, 79, 80, 81, 82, 83, 84, 85, 85, 86, 86, 87, 87, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 101, 101, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 107, 107, 108, 108, 112, 113, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126 }, aid2 { 64, 91, 65, 92, 66, 93, 69, 96, 68, 95, 67, 94, 66, 65, 64, 67, 68, 69, 102, 108, 101, 107, 100, 106, 109, 117, 110, 116, 111, 115, 111, 110, 109, 25, 30, 33, 36, 27, 28, 32, 35, 26, 29, 31, 34, 30, 42, 48, 29, 41, 47, 28, 40, 46, 64, 69, 65, 68, 66, 67, 37, 38, 37, 39, 38, 39, 43, 51, 45, 50, 44, 49, 43, 44, 45, 43, 54, 44, 53, 45, 52, 56, 60, 57, 59, 55, 58, 55, 62, 56, 63, 57, 61, 58, 63, 59, 62, 60, 61, 70, 71, 72, 76, 77, 78, 75, 74, 73, 74, 79, 73, 80, 75, 81, 84, 83, 82, 79, 84, 81, 83, 80, 82, 87, 86, 85, 88, 89, 90, 88, 89, 88, 90, 89, 90, 97, 131, 132, 98, 129, 130, 99, 127, 128, 102, 133, 138, 101, 134, 135, 100, 136, 137, 103, 139, 140, 104, 141, 142, 105, 143, 144, 149, 150, 147, 148, 145, 146, 109, 155, 156, 110, 153, 154, 111, 151, 152, 113, 114, 112, 114, 112, 113, 157, 158, 159, 118, 119, 120, 121, 122, 123, 124, 125, 126, 160, 184, 185, 167, 168, 186, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 161, 162, 163, 164, 165, 166 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, double, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 25, top 30, bottom 33, below 36, parity any, type tetrahedral }, tetrahedral { center 23, above 27, top 28, bottom 32, below 35, parity any, type tetrahedral }, tetrahedral { center 24, above 26, top 29, bottom 31, below 34, parity any, type tetrahedral }, tetrahedral { center 25, above 22, top 30, bottom 42, below 48, parity any, type tetrahedral }, tetrahedral { center 26, above 24, top 29, bottom 41, below 47, parity any, type tetrahedral }, tetrahedral { center 27, above 23, top 28, bottom 40, below 46, parity any, type tetrahedral }, tetrahedral { center 28, above 23, top 27, bottom 64, below 69, parity any, type tetrahedral }, tetrahedral { center 29, above 24, top 26, bottom 65, below 68, parity any, type tetrahedral }, tetrahedral { center 30, above 22, top 25, bottom 66, below 67, 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, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186 }, conformers { { x { { 6866, 10, -3 }, { 9737, 10, -3 }, { 146754, 10, -4 }, { 103358, 10, -4 }, { 128269, 10, -4 }, { 148369, 10, -4 }, { 140524, 10, -4 }, { 98076, 10, -4 }, { 77321, 10, -4 }, { 139238, 10, -4 }, { 113836, 10, -4 }, { 96455, 10, -4 }, { 167391, 10, -4 }, { 155552, 10, -4 }, { 133742, 10, -4 }, { 4, 10, 0 }, { 82952, 10, -4 }, { 161142, 10, -4 }, { 147666, 10, -4 }, { 69205, 10, -4 }, { 4, 10, 0 }, { 123004, 10, -4 }, { 90984, 10, -4 }, { 104571, 10, -4 }, { 119484, 10, -4 }, { 105013, 10, -4 }, { 82323, 10, -4 }, { 82321, 10, -4 }, { 113444, 10, -4 }, { 129643, 10, -4 }, { 108583, 10, -4 }, { 99644, 10, -4 }, { 117644, 10, -4 }, { 91144, 10, -4 }, { 91144, 10, -4 }, { 130641, 10, -4 }, { 99644, 10, -4 }, { 117644, 10, -4 }, { 108583, 10, -4 }, { 82323, 10, -4 }, { 122561, 10, -4 }, { 102807, 10, -4 }, { 90984, 10, -4 }, { 125006, 10, -4 }, { 101025, 10, -4 }, { 73223, 10, -4 }, { 97267, 10, -4 }, { 114408, 10, -4 }, { 132625, 10, -4 }, { 82164, 10, -4 }, { 82164, 10, -4 }, { 9498, 10, -3 }, { 132584, 10, -4 }, { 73223, 10, -4 }, { 124339, 10, -4 }, { 73143, 10, -4 }, { 87113, 10, -4 }, { 105467, 10, -4 }, { 13371, 10, -3 }, { 67355, 10, -4 }, { 73143, 10, -4 }, { 138517, 10, -4 }, { 84936, 10, -4 }, { 77321, 10, -4 }, { 103453, 10, -4 }, { 138974, 10, -4 }, { 139036, 10, -4 }, { 119948, 10, -4 }, { 92909, 10, -4 }, { 97612, 10, -4 }, { 62834, 10, -4 }, { 77161, 10, -4 }, { 65149, 10, -4 }, { 110222, 10, -4 }, { 63009, 10, -4 }, { 76906, 10, -4 }, { 122016, 10, -4 }, { 58208, 10, -4 }, { 87373, 10, -4 }, { 562, 10, -2 }, { 110343, 10, -4 }, { 5541, 10, -3 }, { 116683, 10, -4 }, { 68241, 10, -4 }, { 57528, 10, -4 }, { 47642, 10, -4 }, { 56998, 10, -4 }, { 51147, 10, -4 }, { 40255, 10, -4 }, { 47366, 10, -4 }, { 6366, 10, -3 }, { 101202, 10, -4 }, { 150351, 10, -4 }, { 156724, 10, -4 }, { 137589, 10, -4 }, { 113655, 10, -4 }, { 6366, 10, -3 }, { 95118, 10, -4 }, { 16023, 10, -3 }, { 123787, 10, -4 }, { 146992, 10, -4 }, { 16328, 10, -3 }, { 55001, 10, -4 }, { 85203, 10, -4 }, { 163827, 10, -4 }, { 143509, 10, -4 }, { 162427, 10, -4 }, { 168653, 10, -4 }, { 45, 10, -1 }, { 7912, 10, -3 }, { 157545, 10, -4 }, { 166943, 10, -4 }, { 154497, 10, -4 }, { 153074, 10, -4 }, { 15486, 10, -3 }, { 76868, 10, -4 }, { 3, 10, 0 }, { 148578, 10, -4 }, { 162641, 10, -4 }, { 14708, 10, -3 }, { 84805, 10, -4 }, { 70785, 10, -4 }, { 68931, 10, -4 }, { 2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 144267, 10, -4 }, { 150468, 10, -4 }, { 106429, 10, -4 }, { 105393, 10, -4 }, { 59675, 10, -4 }, { 69649, 10, -4 }, { 157182, 10, -4 }, { 140822, 10, -4 }, { 137761, 10, -4 }, { 113054, 10, -4 }, { 111057, 10, -4 }, { 152972, 10, -4 }, { 65781, 10, -4 }, { 69766, 10, -4 }, { 100619, 10, -4 }, { 93257, 10, -4 }, { 166315, 10, -4 }, { 160113, 10, -4 }, { 16563, 10, -3 }, { 158183, 10, -4 }, { 151704, 10, -4 }, { 145235, 10, -4 }, { 123402, 10, -4 }, { 120995, 10, -4 }, { 167902, 10, -4 }, { 169137, 10, -4 }, { 79702, 10, -4 }, { 87064, 10, -4 }, { 52881, 10, -4 }, { 53396, 10, -4 }, { 17279, 10, -3 }, { 153175, 10, -4 }, { 15643, 10, -3 }, { 143754, 10, -4 }, { 238, 10, -2 }, { 30001, 10, -4 }, { 362, 10, -2 }, { 362, 10, -2 }, { 3, 10, 0 }, { 238, 10, -2 }, { 158746, 10, -4 }, { 167465, 10, -4 }, { 150975, 10, -4 }, { 142256, 10, -4 }, { 143185, 10, -4 }, { 88576, 10, -4 }, { 89726, 10, -4 }, { 81033, 10, -4 }, { 75705, 10, -4 }, { 67013, 10, -4 }, { 65864, 10, -4 }, { 6516, 10, -3 }, { 6401, 10, -3 }, { 72703, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 144683, 10, -4 }, { 153402, 10, -4 }, { 166536, 10, -4 } }, y { { -30598, 10, -4 }, { 30496, 10, -4 }, { -26533, 10, -4 }, { -896, 10, -3 }, { 33564, 10, -4 }, { -2347, 10, -3 }, { -10372, 10, -4 }, { 14128, 10, -4 }, { -35599, 10, -4 }, { -35143, 10, -4 }, { 36933, 10, -4 }, { -22483, 10, -4 }, { -359, 10, -3 }, { 30003, 10, -4 }, { 5709, 10, -4 }, { -6292, 10, -3 }, { 63543, 10, -4 }, { -63856, 10, -4 }, { -52975, 10, -4 }, { 53006, 10, -4 }, { -45599, 10, -4 }, { -15952, 10, -4 }, { -11934, 10, -4 }, { 17505, 10, -4 }, { -25644, 10, -4 }, { 27495, 10, -4 }, { -6934, 10, -4 }, { -16938, 10, -4 }, { 22118, 10, -4 }, { -23848, 10, -4 }, { 8413, 10, -4 }, { -6934, 10, -4 }, { -7142, 10, -4 }, { 18481, 10, -4 }, { -22349, 10, -4 }, { -8869, 10, -4 }, { 3066, 10, -4 }, { 3274, 10, -4 }, { -12281, 10, -4 }, { 3066, 10, -4 }, { 20911, 10, -4 }, { -33743, 10, -4 }, { 8066, 10, -4 }, { 10726, 10, -4 }, { -23421, 10, -4 }, { -12002, 10, -4 }, { 34603, 10, -4 }, { -3483, 10, -3 }, { -31728, 10, -4 }, { -27627, 10, -4 }, { 23758, 10, -4 }, { -40704, 10, -4 }, { 17882, 10, -4 }, { 8134, 10, -4 }, { -38108, 10, -4 }, { -22418, 10, -4 }, { 32805, 10, -4 }, { -40324, 10, -4 }, { 3675, 10, -3 }, { 114, 10, -4 }, { 1855, 10, -3 }, { 9254, 10, -4 }, { -37728, 10, -4 }, { -25599, 10, -4 }, { 22559, 10, -4 }, { -20251, 10, -4 }, { -25145, 10, -4 }, { 29018, 10, -4 }, { -13133, 10, -4 }, { -4705, 10, -3 }, { -22656, 10, -4 }, { 35877, 10, -4 }, { -3281, 10, -3 }, { -48904, 10, -4 }, { 212, 10, -2 }, { -48693, 10, -4 }, { 36374, 10, -4 }, { -4647, 10, -4 }, { -49304, 10, -4 }, { -14761, 10, -4 }, { 35591, 10, -4 }, { 1399, 10, -3 }, { -32511, 10, -4 }, { -42814, 10, -4 }, { 33637, 10, -4 }, { -20232, 10, -4 }, { -3683, 10, -3 }, { 4631, 10, -4 }, { -11905, 10, -4 }, { -30385, 10, -4 }, { -39258, 10, -4 }, { 39733, 10, -4 }, { -35863, 10, -4 }, { -18986, 10, -4 }, { 35309, 10, -4 }, { -4425, 10, -4 }, { -49259, 10, -4 }, { 47669, 10, -4 }, { -37414, 10, -4 }, { 466, 10, -4 }, { 34082, 10, -4 }, { -12134, 10, -4 }, { -5426, 10, -3 }, { 46369, 10, -4 }, { -46744, 10, -4 }, { 11295, 10, -4 }, { 23473, 10, -4 }, { 5808, 10, -4 }, { -5426, 10, -3 }, { 54306, 10, -4 }, { -54525, 10, -4 }, { 15135, 10, -4 }, { 1293, 10, -4 }, { 17219, 10, -4 }, { -71636, 10, -4 }, { 7148, 10, -3 }, { -6292, 10, -3 }, { -79416, 10, -4 }, { -77918, 10, -4 }, { -65354, 10, -4 }, { 77563, 10, -4 }, { 79416, 10, -4 }, { 65396, 10, -4 }, { -62919, 10, -4 }, { -7292, 10, -3 }, { -5292, 10, -3 }, { -37055, 10, -4 }, { -42062, 10, -4 }, { 36398, 10, -4 }, { 44302, 10, -4 }, { -34509, 10, -4 }, { -40863, 10, -4 }, { -25169, 10, -4 }, { 406, 10, -2 }, { 29112, 10, -4 }, { -10596, 10, -4 }, { 1205, 10, -4 }, { -1405, 10, -3 }, { -55085, 10, -4 }, { -48182, 10, -4 }, { 50529, 10, -4 }, { 53583, 10, -4 }, { -36222, 10, -4 }, { -31215, 10, -4 }, { -17872, 10, -4 }, { -8604, 10, -4 }, { 38111, 10, -4 }, { 28136, 10, -4 }, { -5722, 10, -4 }, { 6002, 10, -4 }, { -51418, 10, -4 }, { -43544, 10, -4 }, { 43509, 10, -4 }, { 40455, 10, -4 }, { -60086, 10, -4 }, { -48271, 10, -4 }, { 17196, 10, -4 }, { -4764, 10, -4 }, { 12006, 10, -4 }, { -75522, 10, -4 }, { -7292, 10, -3 }, { -7912, 10, -3 }, { -7292, 10, -3 }, { -5292, 10, -3 }, { -4672, 10, -3 }, { -5292, 10, -3 }, { -82742, 10, -4 }, { -81813, 10, -4 }, { -6053, 10, -3 }, { -61459, 10, -4 }, { -70178, 10, -4 }, { 72642, 10, -4 }, { 81335, 10, -4 }, { 82484, 10, -4 }, { 83188, 10, -4 }, { 84337, 10, -4 }, { 75645, 10, -4 }, { 70317, 10, -4 }, { 61624, 10, -4 }, { 60475, 10, -4 }, { -56719, 10, -4 }, { -62919, 10, -4 }, { -69119, 10, -4 }, { -8424, 10, -3 }, { -83311, 10, -4 }, { -73094, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, 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 }, aid1 { 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 40, 41, 41, 42, 42, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 70, 70, 71, 71, 72, 72, 73, 74, 75, 76, 76, 77, 77, 78, 78, 79, 80, 81, 82, 83, 84, 85, 85, 86, 86, 87, 87, 106, 106, 107, 107, 108, 108 }, aid2 { 36, 35, 34, 48, 47, 46, 64, 65, 66, 37, 38, 37, 39, 38, 39, 43, 51, 45, 50, 44, 49, 43, 44, 45, 43, 54, 44, 53, 45, 52, 56, 60, 57, 59, 55, 58, 55, 62, 56, 63, 57, 61, 58, 63, 59, 62, 60, 61, 70, 71, 72, 76, 77, 78, 75, 74, 73, 74, 79, 73, 80, 75, 81, 84, 83, 82, 79, 84, 81, 83, 80, 82, 87, 86, 85, 88, 89, 90, 88, 89, 88, 90, 89, 90, 113, 114, 112, 114, 112, 113 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 494, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 21 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 24 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C3E00000000000000000000001830000183060C183060C1 83060C000000015400001A00000000000E44A09802320EC0000400880220D20800020800202000 0088010608880D27368C311A823820A5E0150AA807CAE8FC8FC000020800100000800004100020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C105H60O21/c1-94(2,3)124-31(106)13-10-16-118-88(109 )103-91(112)121-22-19-115-28-25-29-27-30(26-28)117-21-24-123-93(114)105(90(111 )120-18-12-15-33(108)126-96(7,8)9)99-78-60-51-42-36-38-34-37-35-39(36)45-50-41 (35)46-52-43(37)49-40(34)47-53(44(38)51)62(78)68-55(47)64-58(49)76-61(52)67-56 (46)65-59(50)77-63-54(45)48(42)57-66(60)81(99)72-75-86-73-70(83(68)101(86,99)1 05)79(64)97(76,103)100(103)82(67)71-74(85(73)100)87(75)102(84(72)69(57)63)98(7 7,80(65)71)104(102,92(113)122-23-20-116-29)89(110)119-17-11-14-32(107)125-95(4 ,5)6/h25-27H,10-24H2,1-9H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CZTSGHKVTAPVRZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 149, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1657366064, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C105H60O21" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 16575873, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)OC(=O)CCCOC(=O)C12C(=O)OCCOC3=CC4=CC(=C3)OCCOC(=O)C5 (C67C58C9=C3C5=C%10C%11=C%12C11C%10=C9C9=C%10C12C1=C2C%12=C%12C%13=C%14C%15=C% 16C%17=C%18C%19=C%15C%12=C%11C%19=C5C5=C3C6=C3C(=C%185)C%17=C5C6=C%11C%12=C%15 C(=C7C3=C5%12)C(=C89)C3=C%10C1=C1C(=C%132)C(=C%11C11C%153C1(C(=O)OCCO4)C(=O)OC CCC(=O)OC(C)(C)C)C%14=C%166)C(=O)OCCCC(=O)OC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)OC(=O)CCCOC(=O)C12C(=O)OCCOC3=CC4=CC(=C3)OCCOC(=O)C5 (C67C58C9=C3C5=C%10C%11=C%12C11C%10=C9C9=C%10C12C1=C2C%12=C%12C%13=C%14C%15=C% 16C%17=C%18C%19=C%15C%12=C%11C%19=C5C5=C3C6=C3C(=C%185)C%17=C5C6=C%11C%12=C%15 C(=C7C3=C5%12)C(=C89)C3=C%10C1=C1C(=C%132)C(=C%11C11C%153C1(C(=O)OCCO4)C(=O)OC CCC(=O)OC(C)(C)C)C%14=C%166)C(=O)OCCCC(=O)OC(C)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 264, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1656362709, 10, -6 } } }, count { heavy-atom 126, atom-chiral 9, atom-chiral-def 0, atom-chiral-undef 9, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }