PC-Compound ::= { id { id cid 70675591 }, 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, 187, 188 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 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, 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, 6, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 43, 43, 43, 44, 44, 44, 45, 45, 45, 47, 47, 47, 48, 48, 48, 50, 50, 50, 51, 51, 51, 52, 52, 52, 54, 55, 55, 56, 56, 56, 58, 58, 58, 60, 60, 60, 62, 62, 63, 63, 63, 64, 64, 65, 65, 65, 66, 68, 69, 69, 70, 70, 70, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 75, 76, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 85, 85, 87, 87, 88, 88, 89, 89, 89, 91, 91, 92, 92, 94, 94, 95, 95, 96, 96, 97, 97 }, aid2 { 42, 46, 49, 53, 54, 57, 59, 61, 67, 71, 178, 75, 84, 183, 84, 90, 186, 86, 93, 187, 98, 188, 38, 42, 44, 40, 41, 54, 30, 49, 120, 34, 53, 125, 43, 46, 134, 45, 61, 139, 51, 73, 75, 57, 60, 145, 56, 67, 146, 59, 70, 151, 66, 68, 153, 86, 181, 182, 31, 42, 99, 35, 100, 101, 33, 34, 102, 103, 36, 104, 105, 46, 106, 47, 48, 107, 40, 108, 109, 38, 39, 110, 111, 112, 113, 41, 114, 115, 116, 117, 118, 119, 50, 57, 121, 59, 122, 123, 49, 52, 124, 126, 127, 128, 129, 130, 131, 55, 132, 133, 53, 58, 135, 64, 136, 137, 65, 62, 66, 61, 63, 138, 69, 140, 141, 67, 71, 142, 68, 74, 72, 143, 144, 77, 78, 147, 148, 149, 150, 79, 80, 81, 76, 84, 152, 154, 155, 86, 156, 157, 158, 159, 160, 82, 161, 89, 85, 162, 163, 87, 164, 88, 165, 83, 166, 91, 167, 92, 168, 83, 169, 170, 94, 95, 90, 171, 90, 172, 173, 174, 175, 93, 176, 93, 177, 96, 179, 97, 180, 98, 184, 98, 185 }, order { double, double, double, double, double, double, double, double, double, single, single, double, single, single, 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, 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, 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, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 30, above 20, top 31, bottom 42, below 99, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 21, top 32, bottom 46, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 22, top 50, bottom 57, below 121, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 23, top 52, bottom 49, below 124, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 24, top 58, bottom 53, below 135, parity counterclockwise, type tetrahedral }, tetrahedral { center 56, above 26, top 63, bottom 61, below 138, parity counterclockwise, type tetrahedral }, tetrahedral { center 60, above 25, top 71, bottom 67, below 142, parity counterclockwise, type tetrahedral }, tetrahedral { center 70, above 27, top 76, bottom 84, below 152, parity clockwise, 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, 187, 188 }, conformers { { x { { 77081, 10, -4 }, { 1809, 10, -2 }, { 79192, 10, -4 }, { 173793, 10, -4 }, { 12606, 10, -3 }, { 170488, 10, -4 }, { 73301, 10, -4 }, { 104103, 10, -4 }, { 140159, 10, -4 }, { 161721, 10, -4 }, { 176099, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89997, 10, -4 }, { 11107, 10, -3 }, { 236239, 10, -4 }, { 2, 10, 0 }, { 90622, 10, -4 }, { 132921, 10, -4 }, { 85506, 10, -4 }, { 17876, 10, -3 }, { 170335, 10, -4 }, { 100236, 10, -4 }, { 192952, 10, -4 }, { 155605, 10, -4 }, { 127921, 10, -4 }, { 63301, 10, -4 }, { 193956, 10, -4 }, { 127923, 10, -4 }, { 84924, 10, -4 }, { 74941, 10, -4 }, { 165219, 10, -4 }, { 159248, 10, -4 }, { 16918, 10, -3 }, { 69446, 10, -4 }, { 151587, 10, -4 }, { 104254, 10, -4 }, { 96593, 10, -4 }, { 11319, 10, -3 }, { 142651, 10, -4 }, { 122921, 10, -4 }, { 86661, 10, -4 }, { 167467, 10, -4 }, { 81962, 10, -4 }, { 93374, 10, -4 }, { 170917, 10, -4 }, { 59463, 10, -4 }, { 73934, 10, -4 }, { 88374, 10, -4 }, { 176649, 10, -4 }, { 190646, 10, -4 }, { 85353, 10, -4 }, { 181066, 10, -4 }, { 134082, 10, -4 }, { 184671, 10, -4 }, { 117988, 10, -4 }, { 162467, 10, -4 }, { 19792, 10, -3 }, { 73301, 10, -4 }, { 14725, 10, -3 }, { 108591, 10, -4 }, { 194157, 10, -4 }, { 115682, 10, -4 }, { 86514, 10, -4 }, { 143264, 10, -4 }, { 184546, 10, -4 }, { 137853, 10, -4 }, { 199927, 10, -4 }, { 2075, 10, -2 }, { 54641, 10, -4 }, { 151738, 10, -4 }, { 122956, 10, -4 }, { 202532, 10, -4 }, { 198346, 10, -4 }, { 185679, 10, -4 }, { 54641, 10, -4 }, { 95696, 10, -4 }, { 78492, 10, -4 }, { 209885, 10, -4 }, { 209806, 10, -4 }, { 214774, 10, -4 }, { 208305, 10, -4 }, { 214074, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 12065, 10, -3 }, { 96857, 10, -4 }, { 79653, 10, -4 }, { 187985, 10, -4 }, { 88836, 10, -4 }, { 219386, 10, -4 }, { 224353, 10, -4 }, { 22666, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 8054, 10, -3 }, { 76371, 10, -4 }, { 69248, 10, -4 }, { 171415, 10, -4 }, { 15985, 10, -3 }, { 165332, 10, -4 }, { 154738, 10, -4 }, { 1718, 10, -2 }, { 66664, 10, -4 }, { 157232, 10, -4 }, { 14818, 10, -3 }, { 104134, 10, -4 }, { 107661, 10, -4 }, { 95047, 10, -4 }, { 101103, 10, -4 }, { 114503, 10, -4 }, { 115311, 10, -4 }, { 147551, 10, -4 }, { 140531, 10, -4 }, { 125595, 10, -4 }, { 12364, 10, -3 }, { 794, 10, -2 }, { 173086, 10, -4 }, { 87331, 10, -4 }, { 78862, 10, -4 }, { 92834, 10, -4 }, { 18327, 10, -3 }, { 59824, 10, -4 }, { 53274, 10, -4 }, { 59103, 10, -4 }, { 68394, 10, -4 }, { 76717, 10, -4 }, { 79475, 10, -4 }, { 173242, 10, -4 }, { 181159, 10, -4 }, { 176441, 10, -4 }, { 186136, 10, -4 }, { 8257, 10, -3 }, { 79413, 10, -4 }, { 121544, 10, -4 }, { 96251, 10, -4 }, { 192947, 10, -4 }, { 200702, 10, -4 }, { 153239, 10, -4 }, { 109989, 10, -4 }, { 112275, 10, -4 }, { 15959, 10, -3 }, { 127921, 10, -4 }, { 145719, 10, -4 }, { 148957, 10, -4 }, { 140808, 10, -4 }, { 179482, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 195783, 10, -4 }, { 145798, 10, -4 }, { 152458, 10, -4 }, { 128649, 10, -4 }, { 126363, 10, -4 }, { 20431, 10, -3 }, { 208472, 10, -4 }, { 200754, 10, -4 }, { 19477, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 100669, 10, -4 }, { 728, 10, -2 }, { 213462, 10, -4 }, { 205296, 10, -4 }, { 213344, 10, -4 }, { 210902, 10, -4 }, { 220248, 10, -4 }, { 10255, 10, -3 }, { 7468, 10, -3 }, { 194018, 10, -4 }, { 189415, 10, -4 }, { 181952, 10, -4 }, { 220816, 10, -4 }, { 228863, 10, -4 }, { 164504, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 126494, 10, -4 }, { 133863, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 85023, 10, -4 }, { 237669, 10, -4 }, { 2, 10, 0 } }, y { { 21916, 10, -4 }, { 9782, 10, -4 }, { -14324, 10, -4 }, { 38509, 10, -4 }, { 65378, 10, -4 }, { -24994, 10, -4 }, { 48231, 10, -4 }, { -40728, 10, -4 }, { -44942, 10, -4 }, { -4131, 10, -3 }, { 4824, 10, -3 }, { 38231, 10, -4 }, { 23231, 10, -4 }, { -64724, 10, -4 }, { -64403, 10, -4 }, { 39125, 10, -4 }, { 68231, 10, -4 }, { 28231, 10, -4 }, { 49474, 10, -4 }, { -783, 10, -4 }, { 21916, 10, -4 }, { -783, 10, -4 }, { -26297, 10, -4 }, { 44245, 10, -4 }, { -26297, 10, -4 }, { -36373, 10, -4 }, { 33231, 10, -4 }, { 4794, 10, -4 }, { -68398, 10, -4 }, { 92, 10, -2 }, { 9782, 10, -4 }, { 28231, 10, -4 }, { 36252, 10, -4 }, { 19048, 10, -4 }, { 1427, 10, -4 }, { 4268, 10, -3 }, { 4268, 10, -3 }, { 36252, 10, -4 }, { 47168, 10, -4 }, { 47168, 10, -4 }, { 49474, 10, -4 }, { 19048, 10, -4 }, { -10363, 10, -4 }, { 33231, 10, -4 }, { -19023, 10, -4 }, { 92, 10, -2 }, { 2008, 10, -4 }, { -7509, 10, -4 }, { -10363, 10, -4 }, { -14324, 10, -4 }, { 34515, 10, -4 }, { -24994, 10, -4 }, { 31647, 10, -4 }, { 59406, 10, -4 }, { -8352, 10, -4 }, { -35212, 10, -4 }, { -19023, 10, -4 }, { 27652, 10, -4 }, { 38231, 10, -4 }, { -31792, 10, -4 }, { -31792, 10, -4 }, { -11322, 10, -4 }, { -44942, 10, -4 }, { -34927, 10, -4 }, { 63367, 10, -4 }, { 1588, 10, -4 }, { -35212, 10, -4 }, { -3154, 10, -4 }, { 3052, 10, -3 }, { 38231, 10, -4 }, { -40728, 10, -4 }, { -51805, 10, -4 }, { 47113, 10, -4 }, { -20402, 10, -4 }, { 51108, 10, -4 }, { 48231, 10, -4 }, { -38888, 10, -4 }, { -40898, 10, -4 }, { -4066, 10, -4 }, { 40251, 10, -4 }, { 23658, 10, -4 }, { -21314, 10, -4 }, { -13146, 10, -4 }, { 33231, 10, -4 }, { 53231, 10, -4 }, { -61535, 10, -4 }, { -4882, 10, -3 }, { -50831, 10, -4 }, { 60838, 10, -4 }, { -54792, 10, -4 }, { 43119, 10, -4 }, { 26526, 10, -4 }, { 36257, 10, -4 }, { 48231, 10, -4 }, { 63231, 10, -4 }, { 53231, 10, -4 }, { 68231, 10, -4 }, { 63231, 10, -4 }, { 4816, 10, -4 }, { 15815, 10, -4 }, { 12237, 10, -4 }, { 2799, 10, -3 }, { 25131, 10, -4 }, { 37447, 10, -4 }, { 31997, 10, -4 }, { 24668, 10, -4 }, { 6967, 10, -4 }, { 45245, 10, -4 }, { 375, 10, -2 }, { 48878, 10, -4 }, { 375, 10, -2 }, { 42256, 10, -4 }, { 31997, 10, -4 }, { 53227, 10, -4 }, { 41342, 10, -4 }, { 50966, 10, -4 }, { 41342, 10, -4 }, { 55067, 10, -4 }, { 43316, 10, -4 }, { -1859, 10, -4 }, { -7742, 10, -4 }, { 36331, 10, -4 }, { 27861, 10, -4 }, { -25199, 10, -4 }, { 17662, 10, -4 }, { 8198, 10, -4 }, { 2369, 10, -4 }, { -4181, 10, -4 }, { -10292, 10, -4 }, { -1305, 10, -3 }, { -4727, 10, -4 }, { -19504, 10, -4 }, { -18578, 10, -4 }, { -1859, 10, -4 }, { 3877, 10, -3 }, { -19454, 10, -4 }, { -26773, 10, -4 }, { -40291, 10, -4 }, { -31046, 10, -4 }, { 2395, 10, -3 }, { 22112, 10, -4 }, { -33396, 10, -4 }, { -42487, 10, -4 }, { -50122, 10, -4 }, { -31046, 10, -4 }, { -42573, 10, -4 }, { 57674, 10, -4 }, { 65823, 10, -4 }, { 6906, 10, -3 }, { 5165, 10, -4 }, { 30131, 10, -4 }, { 41331, 10, -4 }, { 10719, 10, -4 }, { -42506, 10, -4 }, { -46886, 10, -4 }, { -5426, 10, -3 }, { -46625, 10, -4 }, { 41174, 10, -4 }, { 48892, 10, -4 }, { 53053, 10, -4 }, { -25466, 10, -4 }, { 47154, 10, -4 }, { 54057, 10, -4 }, { -35185, 10, -4 }, { -38443, 10, -4 }, { 998, 10, -4 }, { 44506, 10, -4 }, { 17625, 10, -4 }, { -26944, 10, -4 }, { -13712, 10, -4 }, { -51276, 10, -4 }, { -54533, 10, -4 }, { 59408, 10, -4 }, { 66871, 10, -4 }, { 62268, 10, -4 }, { 49152, 10, -4 }, { 22271, 10, -4 }, { -4685, 10, -3 }, { 42031, 10, -4 }, { 66331, 10, -4 }, { -74431, 10, -4 }, { -6662, 10, -3 }, { 35131, 10, -4 }, { 50131, 10, -4 }, { 74431, 10, -4 }, { -68426, 10, -4 }, { 45158, 10, -4 }, { 74431, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 28, 28, 30, 34, 43, 45, 51, 55, 55, 56, 60, 62, 62, 64, 64, 68, 69, 69, 70, 74, 77, 78, 79, 80, 81, 82, 85, 85, 87, 88, 91, 92, 94, 95, 96, 97 }, aid2 { 66, 68, 31, 21, 50, 52, 24, 62, 66, 63, 71, 68, 74, 77, 78, 79, 80, 81, 27, 82, 87, 88, 83, 91, 92, 83, 94, 95, 90, 90, 93, 93, 96, 97, 98, 98 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 268, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 17 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 14 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 21 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07FFE000000000000000000000000000001600000003060C1 80000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C00828020312220 08D9A1BE6C980A76F6C291B394700866F611D8D8079CCBE08EA000000000020000400000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[ac etyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl )-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-is obutyl-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]ace tyl]amino]-3-(4-hydroxyphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[ac etyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-8-(3-amino-3-oxoprop yl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14- (2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos -16-yl]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[ac etyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl) -5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2- methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16 -yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-8-(3-azanyl-3-oxidanyliden e-propyl)-21-ethanoyl-26-[[(2S)-2-[ethanoyl(methyl)amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-y lmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13 ,16,21-heptazacycloheptacos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[ac etyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propy l)-11-(4-hydroxybenzyl)-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hex aketo-5-methylol-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3- (4-hydroxyphenyl)propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C69H90N12O17/c1-40(2)32-56-68(96)81(38-61(89)72-57( 69(97)98)34-44-17-23-48(86)24-18-44)31-11-10-30-80(42(4)84)29-9-8-14-52(74-67( 95)59(79(5)41(3)83)35-45-19-25-49(87)26-20-45)62(90)76-55(36-46-37-71-51-13-7- 6-12-50(46)51)65(93)78-58(39-82)66(94)73-53(27-28-60(70)88)63(91)75-54(64(92)7 7-56)33-43-15-21-47(85)22-16-43/h6-7,12-13,15-26,37,40,52-59,71,82,85-87H,8-11 ,14,27-36,38-39H2,1-5H3,(H2,70,88)(H,72,89)(H,73,94)(H,74,95)(H,75,91)(H,76,90 )(H,77,92)(H,78,93)(H,97,98)/t52-,53-,54-,55-,56-,57-,58-,59-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PVMKXGCOHCZAHV-NRFIXVSPSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1358654689, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C69H90N12O17" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 13595231, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)CC1C(=O)N(CCCCN(CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C (=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O) N(C)C(=O)C)C(=O)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)C[C@H]1C(=O)N(CCCCN(CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H]( C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43 )NC(=O)[C@H](CC5=CC=C(C=C5)O)N(C)C(=O)C)C(=O)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C (=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 442, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1358654689, 10, -6 } } }, count { heavy-atom 98, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }