PC-Compound ::= { id { id cid 70674031 }, 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, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217 }, element { 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, 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, 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, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 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, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 59, 59, 59, 60, 62, 62, 62, 63, 63, 64, 64, 64, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 73, 73, 73, 74, 74, 75, 75, 75, 76, 77, 79, 79, 79, 80, 80, 81, 81, 82, 82, 82, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 87, 89, 89, 90, 90, 91, 91, 92, 92, 93, 94, 94, 95, 95, 98, 98, 99, 99, 100, 100, 101, 101, 103, 103, 104, 104 }, aid2 { 46, 51, 58, 60, 61, 65, 72, 78, 81, 205, 88, 210, 88, 97, 215, 96, 102, 216, 105, 217, 28, 29, 30, 40, 46, 50, 42, 60, 147, 43, 58, 148, 51, 53, 152, 55, 72, 169, 61, 73, 171, 65, 70, 177, 67, 78, 182, 63, 185, 186, 76, 77, 187, 96, 213, 214, 31, 106, 107, 32, 108, 109, 33, 110, 111, 34, 112, 113, 35, 114, 115, 36, 116, 117, 37, 118, 119, 38, 120, 121, 40, 122, 123, 39, 124, 125, 42, 126, 127, 41, 128, 129, 130, 131, 44, 132, 133, 51, 134, 45, 46, 135, 47, 136, 137, 48, 138, 139, 49, 140, 141, 56, 57, 142, 52, 143, 144, 61, 145, 146, 54, 149, 150, 59, 65, 151, 62, 153, 154, 58, 64, 155, 156, 157, 158, 159, 160, 161, 66, 162, 163, 63, 69, 164, 165, 68, 166, 74, 167, 168, 71, 76, 72, 75, 170, 80, 172, 173, 82, 174, 175, 78, 81, 176, 77, 83, 79, 88, 178, 85, 86, 84, 179, 180, 181, 87, 89, 183, 184, 91, 92, 188, 189, 190, 191, 192, 90, 193, 96, 194, 195, 94, 196, 95, 197, 93, 198, 98, 99, 93, 199, 100, 200, 101, 201, 202, 97, 203, 97, 204, 103, 206, 104, 207, 102, 208, 102, 209, 105, 211, 105, 212 }, order { double, double, double, double, double, double, double, double, single, single, 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, 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, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 42, above 18, top 38, bottom 51, below 134, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 19, top 45, bottom 46, below 135, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 20, top 59, bottom 65, below 151, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 21, top 64, bottom 58, below 155, parity counterclockwise, type tetrahedral }, tetrahedral { center 63, above 25, top 68, bottom 60, below 166, parity counterclockwise, type tetrahedral }, tetrahedral { center 67, above 24, top 75, bottom 72, below 170, parity counterclockwise, type tetrahedral }, tetrahedral { center 70, above 23, top 81, bottom 78, below 176, parity counterclockwise, type tetrahedral }, tetrahedral { center 73, above 22, top 79, bottom 88, below 178, 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, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217 }, conformers { { x { { 77081, 10, -4 }, { 1809, 10, -2 }, { 79192, 10, -4 }, { 173793, 10, -4 }, { 73301, 10, -4 }, { 170488, 10, -4 }, { 104103, 10, -4 }, { 140159, 10, -4 }, { 161721, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89997, 10, -4 }, { 11107, 10, -3 }, { 231272, 10, -4 }, { 2, 10, 0 }, { 132921, 10, -4 }, { 90622, 10, -4 }, { 17876, 10, -3 }, { 85506, 10, -4 }, { 170335, 10, -4 }, { 100236, 10, -4 }, { 63301, 10, -4 }, { 155605, 10, -4 }, { 127921, 10, -4 }, { 19792, 10, -3 }, { 193956, 10, -4 }, { 127923, 10, -4 }, { 134082, 10, -4 }, { 142651, 10, -4 }, { 122921, 10, -4 }, { 143264, 10, -4 }, { 151587, 10, -4 }, { 11319, 10, -3 }, { 144425, 10, -4 }, { 159248, 10, -4 }, { 104254, 10, -4 }, { 153607, 10, -4 }, { 165219, 10, -4 }, { 154768, 10, -4 }, { 96593, 10, -4 }, { 16395, 10, -3 }, { 16918, 10, -3 }, { 84924, 10, -4 }, { 165111, 10, -4 }, { 74941, 10, -4 }, { 86661, 10, -4 }, { 174293, 10, -4 }, { 69446, 10, -4 }, { 175454, 10, -4 }, { 81962, 10, -4 }, { 170917, 10, -4 }, { 184636, 10, -4 }, { 167467, 10, -4 }, { 185797, 10, -4 }, { 93374, 10, -4 }, { 59463, 10, -4 }, { 73934, 10, -4 }, { 88374, 10, -4 }, { 176649, 10, -4 }, { 181066, 10, -4 }, { 73301, 10, -4 }, { 194979, 10, -4 }, { 190646, 10, -4 }, { 85353, 10, -4 }, { 162467, 10, -4 }, { 184671, 10, -4 }, { 117988, 10, -4 }, { 192952, 10, -4 }, { 19614, 10, -3 }, { 14725, 10, -3 }, { 194157, 10, -4 }, { 108591, 10, -4 }, { 54641, 10, -4 }, { 86514, 10, -4 }, { 115682, 10, -4 }, { 184546, 10, -4 }, { 199927, 10, -4 }, { 137853, 10, -4 }, { 54641, 10, -4 }, { 202532, 10, -4 }, { 151738, 10, -4 }, { 205322, 10, -4 }, { 198346, 10, -4 }, { 122956, 10, -4 }, { 95696, 10, -4 }, { 78492, 10, -4 }, { 209885, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 208305, 10, -4 }, { 204838, 10, -4 }, { 209806, 10, -4 }, { 214074, 10, -4 }, { 96857, 10, -4 }, { 79653, 10, -4 }, { 12065, 10, -3 }, { 88836, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 214418, 10, -4 }, { 219386, 10, -4 }, { 221692, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 132652, 10, -4 }, { 127892, 10, -4 }, { 147551, 10, -4 }, { 140531, 10, -4 }, { 125595, 10, -4 }, { 12364, 10, -3 }, { 144693, 10, -4 }, { 149453, 10, -4 }, { 157232, 10, -4 }, { 14818, 10, -3 }, { 114503, 10, -4 }, { 115311, 10, -4 }, { 142995, 10, -4 }, { 138235, 10, -4 }, { 165332, 10, -4 }, { 154738, 10, -4 }, { 104134, 10, -4 }, { 107661, 10, -4 }, { 155037, 10, -4 }, { 159796, 10, -4 }, { 171415, 10, -4 }, { 15985, 10, -3 }, { 153338, 10, -4 }, { 148578, 10, -4 }, { 95047, 10, -4 }, { 101103, 10, -4 }, { 16538, 10, -3 }, { 170139, 10, -4 }, { 1718, 10, -2 }, { 8054, 10, -3 }, { 163681, 10, -4 }, { 158921, 10, -4 }, { 76371, 10, -4 }, { 69248, 10, -4 }, { 175723, 10, -4 }, { 180482, 10, -4 }, { 66039, 10, -4 }, { 174024, 10, -4 }, { 169264, 10, -4 }, { 76592, 10, -4 }, { 85062, 10, -4 }, { 18327, 10, -3 }, { 794, 10, -2 }, { 186066, 10, -4 }, { 190826, 10, -4 }, { 173086, 10, -4 }, { 176441, 10, -4 }, { 184367, 10, -4 }, { 179607, 10, -4 }, { 92834, 10, -4 }, { 59824, 10, -4 }, { 53274, 10, -4 }, { 59103, 10, -4 }, { 68394, 10, -4 }, { 76717, 10, -4 }, { 79475, 10, -4 }, { 173242, 10, -4 }, { 181159, 10, -4 }, { 196409, 10, -4 }, { 201169, 10, -4 }, { 189216, 10, -4 }, { 8257, 10, -3 }, { 79413, 10, -4 }, { 96251, 10, -4 }, { 121544, 10, -4 }, { 68671, 10, -4 }, { 192233, 10, -4 }, { 186763, 10, -4 }, { 19471, 10, -3 }, { 189951, 10, -4 }, { 153239, 10, -4 }, { 15959, 10, -3 }, { 6001, 10, -3 }, { 109989, 10, -4 }, { 112275, 10, -4 }, { 179482, 10, -4 }, { 127921, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 203859, 10, -4 }, { 19649, 10, -3 }, { 195783, 10, -4 }, { 145798, 10, -4 }, { 152458, 10, -4 }, { 207778, 10, -4 }, { 211015, 10, -4 }, { 202867, 10, -4 }, { 19477, 10, -3 }, { 128649, 10, -4 }, { 126363, 10, -4 }, { 100669, 10, -4 }, { 728, 10, -2 }, { 213462, 10, -4 }, { 210902, 10, -4 }, { 200329, 10, -4 }, { 208376, 10, -4 }, { 220248, 10, -4 }, { 10255, 10, -3 }, { 7468, 10, -3 }, { 164504, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 215848, 10, -4 }, { 223896, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 126494, 10, -4 }, { 133863, 10, -4 }, { 85023, 10, -4 }, { 232702, 10, -4 }, { 2, 10, 0 } }, y { { -14231, 10, -4 }, { -26366, 10, -4 }, { -50471, 10, -4 }, { 2362, 10, -4 }, { 12083, 10, -4 }, { -61142, 10, -4 }, { -76876, 10, -4 }, { -8109, 10, -3 }, { -77457, 10, -4 }, { 2083, 10, -4 }, { -12917, 10, -4 }, { -100872, 10, -4 }, { -100551, 10, -4 }, { 1957, 10, -3 }, { 32083, 10, -4 }, { 13326, 10, -4 }, { -7917, 10, -4 }, { -14231, 10, -4 }, { -3693, 10, -3 }, { -3693, 10, -3 }, { -62444, 10, -4 }, { -2917, 10, -4 }, { -62444, 10, -4 }, { -72521, 10, -4 }, { -8495, 10, -4 }, { -31354, 10, -4 }, { -104545, 10, -4 }, { 23258, 10, -4 }, { 1102, 10, -3 }, { 13326, 10, -4 }, { 27219, 10, -4 }, { 6532, 10, -4 }, { 1102, 10, -3 }, { 37152, 10, -4 }, { 104, 10, -4 }, { 6532, 10, -4 }, { 41112, 10, -4 }, { -7917, 10, -4 }, { 51045, 10, -4 }, { 104, 10, -4 }, { 55006, 10, -4 }, { -17099, 10, -4 }, { -26947, 10, -4 }, { 64938, 10, -4 }, { -26366, 10, -4 }, { -17099, 10, -4 }, { 68899, 10, -4 }, { -34721, 10, -4 }, { 78831, 10, -4 }, { -2917, 10, -4 }, { -26948, 10, -4 }, { 82792, 10, -4 }, { -4651, 10, -3 }, { 92724, 10, -4 }, { -55171, 10, -4 }, { -34139, 10, -4 }, { -43657, 10, -4 }, { -4651, 10, -3 }, { -50471, 10, -4 }, { -4501, 10, -4 }, { 2083, 10, -4 }, { 96685, 10, -4 }, { -1633, 10, -4 }, { -61142, 10, -4 }, { -55171, 10, -4 }, { -445, 10, -2 }, { -7136, 10, -3 }, { 8098, 10, -4 }, { 106618, 10, -4 }, { -6794, 10, -3 }, { -4747, 10, -3 }, { -6794, 10, -3 }, { 2083, 10, -4 }, { -71075, 10, -4 }, { -8109, 10, -3 }, { -3456, 10, -3 }, { -39302, 10, -4 }, { -7136, 10, -3 }, { 12083, 10, -4 }, { 10966, 10, -4 }, { -76876, 10, -4 }, { 110578, 10, -4 }, { -5655, 10, -3 }, { -87953, 10, -4 }, { -75035, 10, -4 }, { -77046, 10, -4 }, { -40214, 10, -4 }, { -2917, 10, -4 }, { 17083, 10, -4 }, { -57462, 10, -4 }, { 20696, 10, -4 }, { 4103, 10, -4 }, { -49294, 10, -4 }, { -84968, 10, -4 }, { -86979, 10, -4 }, { -97683, 10, -4 }, { -90939, 10, -4 }, { 12083, 10, -4 }, { 27083, 10, -4 }, { 23564, 10, -4 }, { 6971, 10, -4 }, { 16702, 10, -4 }, { 17083, 10, -4 }, { 32083, 10, -4 }, { 27083, 10, -4 }, { 29291, 10, -4 }, { 22898, 10, -4 }, { 14818, 10, -4 }, { 5194, 10, -4 }, { 1892, 10, -3 }, { 7168, 10, -4 }, { 21186, 10, -4 }, { 2758, 10, -3 }, { 9098, 10, -4 }, { 1352, 10, -4 }, { 17079, 10, -4 }, { 5194, 10, -4 }, { 43184, 10, -4 }, { 36791, 10, -4 }, { 1299, 10, -4 }, { -4151, 10, -4 }, { 12731, 10, -4 }, { 1352, 10, -4 }, { 3508, 10, -3 }, { 41473, 10, -4 }, { -8158, 10, -4 }, { -11017, 10, -4 }, { 57078, 10, -4 }, { 50684, 10, -4 }, { 6108, 10, -4 }, { -4151, 10, -4 }, { 48973, 10, -4 }, { 55366, 10, -4 }, { -1148, 10, -3 }, { -31332, 10, -4 }, { 70971, 10, -4 }, { 64578, 10, -4 }, { -20333, 10, -4 }, { -2391, 10, -3 }, { 62866, 10, -4 }, { 69259, 10, -4 }, { -39901, 10, -4 }, { 84864, 10, -4 }, { 78471, 10, -4 }, { -6017, 10, -4 }, { 2452, 10, -4 }, { -18486, 10, -4 }, { -38007, 10, -4 }, { 76759, 10, -4 }, { 83152, 10, -4 }, { -4389, 10, -3 }, { -38007, 10, -4 }, { 98757, 10, -4 }, { 92364, 10, -4 }, { -61347, 10, -4 }, { -2795, 10, -3 }, { -33779, 10, -4 }, { -40329, 10, -4 }, { -4644, 10, -3 }, { -49198, 10, -4 }, { -40875, 10, -4 }, { -55651, 10, -4 }, { -54726, 10, -4 }, { 90652, 10, -4 }, { 97046, 10, -4 }, { -7666, 10, -4 }, { -55602, 10, -4 }, { -6292, 10, -3 }, { -67194, 10, -4 }, { -76438, 10, -4 }, { -6017, 10, -4 }, { 14256, 10, -4 }, { 8458, 10, -4 }, { 11265, 10, -3 }, { 106257, 10, -4 }, { -69544, 10, -4 }, { -67194, 10, -4 }, { 5183, 10, -4 }, { -78634, 10, -4 }, { -8627, 10, -3 }, { -30983, 10, -4 }, { -78721, 10, -4 }, { 11006, 10, -4 }, { 17909, 10, -4 }, { -6717, 10, -4 }, { -14528, 10, -4 }, { -25429, 10, -4 }, { -78654, 10, -4 }, { -83034, 10, -4 }, { 104885, 10, -4 }, { 113034, 10, -4 }, { 116271, 10, -4 }, { -61614, 10, -4 }, { -90408, 10, -4 }, { -82773, 10, -4 }, { -71333, 10, -4 }, { -7459, 10, -3 }, { -3515, 10, -3 }, { -63092, 10, -4 }, { 24951, 10, -4 }, { -193, 10, -3 }, { -4986, 10, -3 }, { -87424, 10, -4 }, { -90681, 10, -4 }, { -82998, 10, -4 }, { 5883, 10, -4 }, { 30183, 10, -4 }, { 29597, 10, -4 }, { 2717, 10, -4 }, { -1017, 10, -4 }, { 13983, 10, -4 }, { 38283, 10, -4 }, { -110578, 10, -4 }, { -102767, 10, -4 }, { -104574, 10, -4 }, { 25603, 10, -4 }, { 38283, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 26, 26, 42, 43, 53, 55, 63, 66, 66, 67, 70, 71, 71, 73, 74, 74, 77, 80, 80, 83, 85, 86, 87, 89, 89, 90, 91, 92, 94, 95, 98, 99, 100, 101, 103, 104 }, aid2 { 76, 77, 18, 45, 59, 64, 25, 71, 76, 75, 81, 77, 83, 22, 85, 86, 87, 91, 92, 90, 94, 95, 93, 98, 99, 93, 100, 101, 97, 97, 103, 104, 102, 102, 105, 105 } } } } } }, 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 { 266, 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 15 }, { 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 33 }, { 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 '00000371F07FFC000000000000000000000000000001600000003060C1 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)-26-[[(2S)-2-amino-3-(4-hy droxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-11-[(4 -hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexa oxo-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]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)-26-[[(2S)-2-amino-3-(4-hy droxyphenyl)-1-oxopropyl]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-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-ox oethyl]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)-26-[[(2S)-2-amino-3-(4-hy droxyphenyl)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-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]a mino]-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)-26-[[(2S)-2-azanyl-3-(4-hy droxyphenyl)propanoyl]amino]-8-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxymet hyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)- 3,6,9,12,15,27-hexakis(oxidanylidene)-21-tetradecyl-1,4,7,10,13,16,21-heptazac ycloheptacos-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)-26-[[(2S)-2-amino-3-(4-hy droxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenzyl)-2- (1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-21-myrist yl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphen yl)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/C78H112N12O15/c1-4-5-6-7-8-9-10-11-12-13-14-18-39-8 9-40-19-17-24-62(83-71(97)60(79)44-52-25-31-56(92)32-26-52)72(98)86-65(47-55-4 8-81-61-23-16-15-22-59(55)61)75(101)88-68(50-91)76(102)84-63(37-38-69(80)95)73 (99)85-64(45-53-27-33-57(93)34-28-53)74(100)87-66(43-51(2)3)77(103)90(42-21-20 -41-89)49-70(96)82-67(78(104)105)46-54-29-35-58(94)36-30-54/h15-16,22-23,25-36 ,48,51,60,62-68,81,91-94H,4-14,17-21,24,37-47,49-50,79H2,1-3H3,(H2,80,95)(H,82 ,96)(H,83,97)(H,84,102)(H,85,99)(H,86,98)(H,87,100)(H,88,101)(H,104,105)/t60-, 62-,63-,64-,65-,66-,67-,68-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "STHWNMGKXMUWOT-TYDZJYTKSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1456837011, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C78H112N12O15" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 145779528, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCCCCCCCN1CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(C(=O)N(CCCC1)CC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N )CO)CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCCCCCCCN1CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@ H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCC1)CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CO)CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=C(C=C6 )O)N" }, { 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 { 43, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1456837011, 10, -6 } } }, count { heavy-atom 105, 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 } }