PC-Compound ::= { id { id cid 16154275 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 }, charge { { aid 17, value -1 }, { aid 18, value -1 }, { aid 21, value 1 }, { aid 22, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 23, 23, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 26, 27, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 42, 44, 44, 44, 44, 45, 45, 45, 45, 46, 46, 47, 47, 48, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 54, 55, 55, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 74, 75, 76, 76, 77, 77, 78, 79, 82, 83, 84, 85, 86, 92, 92, 92, 93, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 99, 100, 100, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 109, 110, 110, 111, 111, 112, 112, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 124, 125, 126, 126, 127, 127, 128, 128, 129, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 138, 138, 139, 139, 142, 142, 143, 143, 144, 144, 145, 145, 146, 147, 148 }, aid2 { 80, 102, 81, 103, 88, 104, 89, 105, 90, 107, 91, 106, 81, 80, 94, 108, 95, 109, 89, 88, 90, 91, 108, 109, 21, 22, 21, 22, 141, 140, 24, 29, 32, 33, 29, 34, 35, 26, 30, 36, 50, 30, 37, 51, 28, 31, 39, 52, 31, 38, 53, 80, 81, 88, 89, 90, 91, 40, 46, 41, 47, 42, 48, 43, 49, 40, 61, 41, 60, 43, 62, 42, 63, 41, 43, 54, 57, 59, 93, 55, 56, 58, 92, 48, 56, 49, 57, 58, 59, 64, 73, 65, 72, 66, 74, 67, 75, 68, 71, 95, 69, 70, 94, 61, 60, 63, 62, 65, 64, 67, 66, 69, 68, 70, 71, 77, 76, 78, 79, 73, 82, 83, 75, 85, 84, 78, 83, 79, 82, 85, 84, 86, 86, 87, 87, 87, 96, 150, 151, 97, 152, 153, 99, 155, 98, 154, 99, 100, 98, 101, 156, 157, 110, 112, 111, 113, 161, 162, 163, 158, 159, 160, 115, 166, 167, 114, 164, 165, 116, 170, 171, 117, 168, 169, 119, 118, 120, 173, 121, 172, 122, 175, 123, 174, 176, 177, 178, 179, 180, 181, 127, 129, 126, 128, 131, 182, 183, 130, 184, 185, 124, 186, 125, 187, 124, 188, 125, 189, 190, 191, 133, 193, 132, 192, 135, 195, 134, 194, 137, 139, 136, 138, 140, 196, 141, 197, 140, 198, 141, 199, 142, 201, 143, 200, 144, 203, 145, 202, 146, 204, 147, 205, 146, 206, 147, 207, 149, 148, 149 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, double, double, double, 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, double, single, double, single, double, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, double, double, double, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, triple } }, stereo { tetrahedral { center 25, above 26, top 30, bottom 36, below 50, parity any, type tetrahedral }, tetrahedral { center 26, above 25, top 30, bottom 37, below 51, parity any, type tetrahedral }, tetrahedral { center 27, above 28, top 31, bottom 39, below 52, parity any, type tetrahedral }, tetrahedral { center 28, above 27, top 31, bottom 38, below 53, parity any, type tetrahedral }, tetrahedral { center 44, above 54, top 57, bottom 59, below 93, parity any, type tetrahedral }, tetrahedral { center 45, above 55, top 56, bottom 58, below 92, parity any, type tetrahedral }, tetrahedral { center 54, above 44, top 68, bottom 71, below 95, parity any, type tetrahedral }, tetrahedral { center 55, above 45, top 69, bottom 70, below 94, parity any, type tetrahedral }, tetrahedral { center 94, above 9, top 55, bottom 99, below 155, parity any, type tetrahedral }, tetrahedral { center 95, above 10, top 54, bottom 98, below 154, 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, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207 }, conformers { { x { { 113852, 10, -4 }, { 126005, 10, -4 }, { 171918, 10, -4 }, { 168233, 10, -4 }, { 61694, 10, -4 }, { 76694, 10, -4 }, { 110712, 10, -4 }, { 126845, 10, -4 }, { 32835, 10, -4 }, { 119282, 10, -4 }, { 151734, 10, -4 }, { 159103, 10, -4 }, { 66934, 10, -4 }, { 94014, 10, -4 }, { 2, 10, 0 }, { 119475, 10, -4 }, { 25353, 10, -4 }, { 36654, 10, -4 }, { 36486, 10, -4 }, { 47786, 10, -4 }, { 3475, 10, -3 }, { 46051, 10, -4 }, { 103046, 10, -4 }, { 102604, 10, -4 }, { 147609, 10, -4 }, { 145365, 10, -4 }, { 80357, 10, -4 }, { 89017, 10, -4 }, { 111477, 10, -4 }, { 155419, 10, -4 }, { 80354, 10, -4 }, { 953, 10, -2 }, { 120594, 10, -4 }, { 89178, 10, -4 }, { 106617, 10, -4 }, { 120049, 10, -4 }, { 13655, 10, -3 }, { 97677, 10, -4 }, { 80357, 10, -4 }, { 131743, 10, -4 }, { 130617, 10, -4 }, { 89017, 10, -4 }, { 97677, 10, -4 }, { 121037, 10, -4 }, { 61042, 10, -4 }, { 85146, 10, -4 }, { 123039, 10, -4 }, { 80197, 10, -4 }, { 115677, 10, -4 }, { 38288, 10, -4 }, { 83373, 10, -4 }, { 71257, 10, -4 }, { 89178, 10, -4 }, { 117518, 10, -4 }, { 53444, 10, -4 }, { 75194, 10, -4 }, { 128674, 10, -4 }, { 71176, 10, -4 }, { 115677, 10, -4 }, { 135791, 10, -4 }, { 108376, 10, -4 }, { 106617, 10, -4 }, { 71257, 10, -4 }, { 55561, 10, -4 }, { 102268, 10, -4 }, { 65389, 10, -4 }, { 99058, 10, -4 }, { 95403, 10, -4 }, { 4918, 10, -3 }, { 56242, 10, -4 }, { 10084, 10, -3 }, { 74834, 10, -4 }, { 55031, 10, -4 }, { 71176, 10, -4 }, { 80197, 10, -4 }, { 45675, 10, -4 }, { 85378, 10, -4 }, { 54233, 10, -4 }, { 93013, 10, -4 }, { 116854, 10, -4 }, { 11609, 10, -3 }, { 7494, 10, -3 }, { 454, 10, -2 }, { 8297, 10, -3 }, { 60867, 10, -4 }, { 66275, 10, -4 }, { 63183, 10, -4 }, { 162147, 10, -4 }, { 158462, 10, -4 }, { 70354, 10, -4 }, { 85354, 10, -4 }, { 59445, 10, -4 }, { 131584, 10, -4 }, { 37658, 10, -4 }, { 1243, 10, -2 }, { 44474, 10, -4 }, { 138557, 10, -4 }, { 134891, 10, -4 }, { 32888, 10, -4 }, { 4247, 10, -3 }, { 148397, 10, -4 }, { 120612, 10, -4 }, { 129837, 10, -4 }, { 178646, 10, -4 }, { 174961, 10, -4 }, { 76695, 10, -4 }, { 61694, 10, -4 }, { 29753, 10, -4 }, { 112731, 10, -4 }, { 49954, 10, -4 }, { 15486, 10, -3 }, { 32984, 10, -4 }, { 151774, 10, -4 }, { 184732, 10, -4 }, { 188417, 10, -4 }, { 69034, 10, -4 }, { 55266, 10, -4 }, { 104895, 10, -4 }, { 28528, 10, -4 }, { 4795, 10, -3 }, { 1647, 10, -2 }, { 30981, 10, -4 }, { 161614, 10, -4 }, { 38464, 10, -4 }, { 168077, 10, -4 }, { 58686, 10, -4 }, { 59637, 10, -4 }, { 45418, 10, -4 }, { 7077, 10, -3 }, { 29208, 10, -4 }, { 96072, 10, -4 }, { 51976, 10, -4 }, { 52258, 10, -4 }, { 63109, 10, -4 }, { 3899, 10, -3 }, { 86594, 10, -4 }, { 36194, 10, -4 }, { 86407, 10, -4 }, { 31766, 10, -4 }, { 53712, 10, -4 }, { 4241, 10, -3 }, { 76822, 10, -4 }, { 40624, 10, -4 }, { 76432, 10, -4 }, { 36105, 10, -4 }, { 67126, 10, -4 }, { 42062, 10, -4 }, { 4941, 10, -3 }, { 57871, 10, -4 }, { 65637, 10, -4 }, { 607, 10, -2 }, { 136918, 10, -4 }, { 129384, 10, -4 }, { 127801, 10, -4 }, { 31493, 10, -4 }, { 138862, 10, -4 }, { 26887, 10, -4 }, { 135563, 10, -4 }, { 132212, 10, -4 }, { 12411, 10, -3 }, { 125181, 10, -4 }, { 124803, 10, -4 }, { 116043, 10, -4 }, { 177312, 10, -4 }, { 169719, 10, -4 }, { 180997, 10, -4 }, { 173404, 10, -4 }, { 67634, 10, -4 }, { 65101, 10, -4 }, { 79477, 10, -4 }, { 82728, 10, -4 }, { 152767, 10, -4 }, { 55835, 10, -4 }, { 147767, 10, -4 }, { 28345, 10, -4 }, { 183413, 10, -4 }, { 19079, 10, -3 }, { 186051, 10, -4 }, { 187098, 10, -4 }, { 194475, 10, -4 }, { 189736, 10, -4 }, { 104828, 10, -4 }, { 10168, 10, -3 }, { 23356, 10, -4 }, { 34726, 10, -4 }, { 52589, 10, -4 }, { 168707, 10, -4 }, { 25099, 10, -4 }, { 163708, 10, -4 }, { 37221, 10, -4 }, { 174178, 10, -4 }, { 58561, 10, -4 }, { 64792, 10, -4 }, { 76596, 10, -4 }, { 43298, 10, -4 }, { 4615, 10, -3 }, { 54379, 10, -4 }, { 64185, 10, -4 }, { 32884, 10, -4 }, { 41252, 10, -4 }, { 87554, 10, -4 }, { 25967, 10, -4 }, { 87023, 10, -4 }, { 76578, 10, -4 }, { 46544, 10, -4 }, { 75106, 10, -4 }, { 30842, 10, -4 } }, y { { 42143, 10, -4 }, { 16601, 10, -4 }, { 25584, 10, -4 }, { 866, 10, -3 }, { -9883, 10, -4 }, { -28544, 10, -4 }, { 687, 10, -3 }, { 32163, 10, -4 }, { 9956, 10, -4 }, { -40321, 10, -4 }, { 3389, 10, -4 }, { 37237, 10, -4 }, { -2428, 10, -3 }, { -28543, 10, -4 }, { 2876, 10, -4 }, { -54978, 10, -4 }, { 26106, 10, -4 }, { -60832, 10, -4 }, { 39374, 10, -4 }, { -74102, 10, -4 }, { 29526, 10, -4 }, { -64253, 10, -4 }, { 29551, 10, -4 }, { 1956, 10, -3 }, { 27411, 10, -4 }, { 17104, 10, -4 }, { -4878, 10, -4 }, { -9878, 10, -4 }, { 24173, 10, -4 }, { 20313, 10, -4 }, { -14883, 10, -4 }, { 36659, 10, -4 }, { 22967, 10, -4 }, { 20537, 10, -4 }, { 10468, 10, -4 }, { 3843, 10, -3 }, { 1131, 10, -3 }, { -4878, 10, -4 }, { 5122, 10, -4 }, { 38805, 10, -4 }, { 19937, 10, -4 }, { 10122, 10, -4 }, { 5122, 10, -4 }, { -13896, 10, -4 }, { 23256, 10, -4 }, { 34861, 10, -4 }, { 12781, 10, -4 }, { 25814, 10, -4 }, { 533, 10, -3 }, { -9849, 10, -4 }, { -62945, 10, -4 }, { -9947, 10, -4 }, { -20294, 10, -4 }, { -23589, 10, -4 }, { 16046, 10, -4 }, { 37933, 10, -4 }, { -6813, 10, -4 }, { 20606, 10, -4 }, { -5087, 10, -4 }, { 866, 10, -4 }, { 37647, 10, -4 }, { -10225, 10, -4 }, { 1019, 10, -3 }, { 35692, 10, -4 }, { -40622, 10, -4 }, { 2169, 10, -4 }, { -21365, 10, -4 }, { -49076, 10, -4 }, { 6686, 10, -4 }, { -2591, 10, -4 }, { -31687, 10, -4 }, { -57027, 10, -4 }, { -34774, 10, -4 }, { -20363, 10, -4 }, { -25571, 10, -4 }, { -18176, 10, -4 }, { -45813, 10, -4 }, { -12706, 10, -4 }, { -38648, 10, -4 }, { 32604, 10, -4 }, { 15301, 10, -4 }, { -46638, 10, -4 }, { -28329, 10, -4 }, { -35672, 10, -4 }, { -206, 10, -2 }, { -40759, 10, -4 }, { -30755, 10, -4 }, { 27711, 10, -4 }, { 10787, 10, -4 }, { -14883, 10, -4 }, { -23543, 10, -4 }, { 39147, 10, -4 }, { -1186, 10, -3 }, { 18474, 10, -4 }, { -31917, 10, -4 }, { 4471, 10, -3 }, { -20029, 10, -4 }, { -30126, 10, -4 }, { 33716, 10, -4 }, { 54507, 10, -4 }, { -18248, 10, -4 }, { 49512, 10, -4 }, { 25837, 10, -4 }, { 32982, 10, -4 }, { 16058, 10, -4 }, { -38544, 10, -4 }, { 117, 10, -4 }, { 666, 10, -4 }, { -47594, 10, -4 }, { 61141, 10, -4 }, { -25878, 10, -4 }, { 57671, 10, -4 }, { -8835, 10, -4 }, { 13931, 10, -4 }, { 30855, 10, -4 }, { -44971, 10, -4 }, { 7778, 10, -4 }, { -53461, 10, -4 }, { -9046, 10, -4 }, { 70938, 10, -4 }, { -24097, 10, -4 }, { 67468, 10, -4 }, { -7053, 10, -4 }, { 74102, 10, -4 }, { -14684, 10, -4 }, { 17174, 10, -4 }, { -41549, 10, -4 }, { 6041, 10, -4 }, { -5482, 10, -3 }, { -18811, 10, -4 }, { -57698, 10, -4 }, { -47977, 10, -4 }, { 24835, 10, -4 }, { -61247, 10, -4 }, { 13702, 10, -4 }, { -60147, 10, -4 }, { -25955, 10, -4 }, { -55159, 10, -4 }, { -28259, 10, -4 }, { -57826, 10, -4 }, { 23098, 10, -4 }, { -60714, 10, -4 }, { -34912, 10, -4 }, { -55738, 10, -4 }, { -37033, 10, -4 }, { -59378, 10, -4 }, { -448, 10, -2 }, { -51267, 10, -4 }, { -56188, 10, -4 }, { 38826, 10, -4 }, { 45219, 10, -4 }, { -8701, 10, -4 }, { -6063, 10, -4 }, { -37034, 10, -4 }, { 1913, 10, -3 }, { -34887, 10, -4 }, { 35275, 10, -4 }, { 23462, 10, -4 }, { 31564, 10, -4 }, { 28213, 10, -4 }, { 45321, 10, -4 }, { 54081, 10, -4 }, { 53703, 10, -4 }, { 21795, 10, -4 }, { 1937, 10, -3 }, { 38719, 10, -4 }, { 36294, 10, -4 }, { -1661, 10, -4 }, { 5297, 10, -4 }, { -44084, 10, -4 }, { -37114, 10, -4 }, { -31714, 10, -4 }, { 59179, 10, -4 }, { -4104, 10, -4 }, { 53558, 10, -4 }, { 7873, 10, -4 }, { 12612, 10, -4 }, { 19989, 10, -4 }, { 24797, 10, -4 }, { 29536, 10, -4 }, { 36913, 10, -4 }, { -5966, 10, -3 }, { -4816, 10, -3 }, { -5627, 10, -4 }, { -9219, 10, -4 }, { 75051, 10, -4 }, { -28828, 10, -4 }, { 69429, 10, -4 }, { -1217, 10, -4 }, { 80176, 10, -4 }, { -13579, 10, -4 }, { -35443, 10, -4 }, { 18251, 10, -4 }, { -56941, 10, -4 }, { 215, 10, -4 }, { -45856, 10, -4 }, { 30661, 10, -4 }, { -67353, 10, -4 }, { 12625, 10, -4 }, { -22369, 10, -4 }, { -66272, 10, -4 }, { -30454, 10, -4 }, { -4899, 10, -3 }, { -66909, 10, -4 }, { -33069, 10, -4 }, { -49681, 10, -4 }, { -40309, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, 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 }, aid1 { 25, 26, 27, 28, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 42, 44, 45, 46, 46, 47, 47, 48, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 74, 75, 76, 76, 77, 77, 78, 79, 82, 83, 84, 85, 86, 94, 95, 100, 100, 101, 101, 110, 111, 112, 113, 116, 116, 117, 117, 120, 121, 122, 123, 126, 127, 128, 129, 130, 130, 131, 131, 132, 133, 134, 135, 136, 137, 138, 139, 142, 143, 144, 145 }, aid2 { 30, 30, 31, 31, 40, 46, 41, 47, 42, 48, 43, 49, 40, 61, 41, 60, 43, 62, 42, 63, 41, 43, 93, 92, 48, 56, 49, 57, 58, 59, 64, 73, 65, 72, 66, 74, 67, 75, 68, 69, 61, 60, 63, 62, 65, 64, 67, 66, 69, 68, 70, 71, 77, 76, 78, 79, 73, 82, 83, 75, 85, 84, 78, 83, 79, 82, 85, 84, 86, 86, 87, 87, 87, 99, 98, 110, 112, 111, 113, 120, 121, 122, 123, 127, 129, 126, 128, 124, 125, 124, 125, 133, 132, 135, 134, 137, 139, 136, 138, 140, 141, 140, 141, 142, 143, 144, 145, 146, 147, 146, 147 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 635, 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 20 }, { 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 0 }, { 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 20 }, { 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 '00000371F07F3E00000000000000000000001830000183060C183060C1 83060C000000815400001E00040000000E1CA1980232C8C0104400C91224D24B08820000200200 288801006C8A08263688B59982300065E00108E80798D8F18FC800020000100000900004000020 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/C127H58N2O20/c1-5-144-111(134)126(112(135)145-6-2)1 19-97-69-61-59-60-63-67-65(61)93-81(97)77-89-73-75-91-79-83-95(67)117(93)55(37 -51(39-115(89,91)117)49-13-9-7-10-14-49)148-57(130)35-45-23-19-43(20-24-45)17- 18-44-21-25-46(26-22-44)36-58(131)149-56-38-52(50-15-11-8-12-16-50)40-116-90-7 4-76-92(116)80-84-96-68-64(60)72-71(63)99(83)121-107(79)87-88(108(80)122(121,1 00(72)84)127(121,113(136)146-41-47-27-31-53(32-28-47)128(138)139)114(137)147-4 2-48-29-33-54(34-30-48)129(140)141)104(76)124(103(75)87)123(125(124,109(132)14 2-3)110(133)143-4)101(73)85(105(77)119)86(102(74)123)106-78(90)82-94(118(56,96 )116)66(68)62(59)70(69)98(82)120(106,119)126/h7-16,19-34,37-38,55-56H,5-6,35-3 6,39-42H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "HFYQCIHJVNGNJI-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 { 187, 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 { 1931361647, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C127H58N2O20" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 193182082, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10= C%13C%14=C%12C%12%15C%11=C(C2=C76)C2=C3C3=C6C7=C2C%122CC(=CC%15OC(=O)CC%11=CC= C(C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C4C3=C3C64C6(C4(C( =O)OC)C(=O)OC)C4=C8C%17=C6C(=C%15C6=C%17C%15(C%13(C8=C%14C2=C74)C%15(C(=O)OCC2 =CC=C(C=C2)[N+](=O)[O-])C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=C1%10)C6=C%129)C3= C%165)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10= C%13C%14=C%12C%12%15C%11=C(C2=C76)C2=C3C3=C6C7=C2C%122CC(=CC%15OC(=O)CC%11=CC= C(C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C4C3=C3C64C6(C4(C( =O)OC)C(=O)OC)C4=C8C%17=C6C(=C%15C6=C%17C%15(C%13(C8=C%14C2=C74)C%15(C(=O)OCC2 =CC=C(C=C2)[N+](=O)[O-])C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=C1%10)C6=C%129)C3= C%165)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OCC" }, { 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 { 302, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1930358292, 10, -6 } } }, count { heavy-atom 149, atom-chiral 10, atom-chiral-def 0, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }