PC-Compounds ::= { { id { id cid 57401346 }, 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, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235 }, element { p, p, p, p, o, o, o, o, o, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, b, 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, 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 23, value -1 }, { aid 25, value -1 }, { aid 27, value 1 }, { aid 28, value 1 }, { aid 29, value 1 }, { aid 30, value 1 }, { aid 101, value -1 } }, radical { { aid 101, type quartet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 20, 21, 27, 27, 27, 27, 28, 28, 28, 28, 29, 29, 29, 29, 30, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 70, 70, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98 }, aid2 { 11, 15, 17, 18, 12, 16, 19, 101, 15, 22, 23, 24, 16, 22, 25, 26, 39, 41, 40, 42, 35, 166, 36, 167, 37, 168, 38, 169, 43, 44, 69, 71, 99, 100, 45, 46, 47, 110, 48, 49, 50, 111, 51, 52, 53, 112, 54, 55, 56, 113, 41, 69, 70, 42, 71, 72, 69, 99, 196, 71, 100, 198, 37, 39, 102, 38, 40, 103, 41, 104, 42, 105, 43, 106, 44, 107, 108, 109, 114, 115, 116, 117, 57, 118, 119, 58, 120, 121, 59, 122, 123, 60, 124, 125, 61, 126, 127, 62, 128, 129, 63, 130, 131, 64, 132, 133, 65, 134, 135, 66, 136, 137, 67, 138, 139, 68, 140, 141, 73, 142, 143, 74, 144, 145, 75, 146, 147, 76, 148, 149, 77, 150, 151, 78, 152, 153, 79, 154, 155, 80, 156, 157, 81, 158, 159, 82, 160, 161, 83, 162, 163, 84, 164, 165, 85, 170, 86, 171, 87, 172, 173, 88, 174, 175, 89, 176, 177, 90, 178, 179, 91, 180, 181, 92, 182, 183, 93, 184, 185, 94, 186, 187, 95, 188, 189, 96, 190, 191, 97, 192, 193, 98, 194, 195, 99, 197, 100, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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, 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 } }, stereo { tetrahedral { center 2, above 12, top 16, bottom 19, below 101, parity any, type tetrahedral }, tetrahedral { center 35, above 7, top 37, bottom 39, below 102, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 8, top 38, bottom 40, below 103, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 9, top 41, bottom 35, below 104, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 10, top 42, bottom 36, below 105, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 5, top 35, bottom 43, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 6, top 36, bottom 44, below 107, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 5, top 31, bottom 37, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 6, top 32, bottom 38, below 109, 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, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235 }, conformers { { x { { 48909, 10, -4 }, { 96378, 10, -4 }, { 64732, 10, -4 }, { 80555, 10, -4 }, { 30298, 10, -4 }, { 128838, 10, -4 }, { 1133, 10, -3 }, { 123079, 10, -4 }, { 4608, 10, -4 }, { 14436, 10, -3 }, { 43031, 10, -4 }, { 106324, 10, -4 }, { 39529, 10, -4 }, { 137973, 10, -4 }, { 54787, 10, -4 }, { 86433, 10, -4 }, { 56999, 10, -4 }, { 40819, 10, -4 }, { 95333, 10, -4 }, { 22208, 10, -4 }, { 172614, 10, -4 }, { 74677, 10, -4 }, { 65778, 10, -4 }, { 63687, 10, -4 }, { 88646, 10, -4 }, { 72465, 10, -4 }, { 78062, 10, -4 }, { 216135, 10, -4 }, { 216135, 10, -4 }, { 216135, 10, -4 }, { 22208, 10, -4 }, { 146634, 10, -4 }, { 30868, 10, -4 }, { 155294, 10, -4 }, { 17208, 10, -4 }, { 127147, 10, -4 }, { 14118, 10, -4 }, { 136928, 10, -4 }, { 27208, 10, -4 }, { 122147, 10, -4 }, { 22208, 10, -4 }, { 137973, 10, -4 }, { 33086, 10, -4 }, { 112201, 10, -4 }, { 86722, 10, -4 }, { 69402, 10, -4 }, { 73062, 10, -4 }, { 224795, 10, -4 }, { 207475, 10, -4 }, { 211135, 10, -4 }, { 224795, 10, -4 }, { 207475, 10, -4 }, { 211135, 10, -4 }, { 224795, 10, -4 }, { 207475, 10, -4 }, { 211135, 10, -4 }, { 95383, 10, -4 }, { 69402, 10, -4 }, { 78062, 10, -4 }, { 233456, 10, -4 }, { 207475, 10, -4 }, { 216135, 10, -4 }, { 233456, 10, -4 }, { 207475, 10, -4 }, { 216135, 10, -4 }, { 233455, 10, -4 }, { 207475, 10, -4 }, { 216135, 10, -4 }, { 30868, 10, -4 }, { 13548, 10, -4 }, { 146634, 10, -4 }, { 155294, 10, -4 }, { 104043, 10, -4 }, { 60742, 10, -4 }, { 73062, 10, -4 }, { 242116, 10, -4 }, { 198814, 10, -4 }, { 211135, 10, -4 }, { 242116, 10, -4 }, { 198814, 10, -4 }, { 211135, 10, -4 }, { 242116, 10, -4 }, { 198814, 10, -4 }, { 211135, 10, -4 }, { 13548, 10, -4 }, { 163954, 10, -4 }, { 112703, 10, -4 }, { 60742, 10, -4 }, { 78062, 10, -4 }, { 250776, 10, -4 }, { 198814, 10, -4 }, { 216135, 10, -4 }, { 250776, 10, -4 }, { 198814, 10, -4 }, { 216135, 10, -4 }, { 250776, 10, -4 }, { 198814, 10, -4 }, { 216135, 10, -4 }, { 22208, 10, -4 }, { 163954, 10, -4 }, { 97424, 10, -4 }, { 11085, 10, -4 }, { 120955, 10, -4 }, { 9734, 10, -4 }, { 135323, 10, -4 }, { 33332, 10, -4 }, { 119925, 10, -4 }, { 16684, 10, -4 }, { 137649, 10, -4 }, { 81162, 10, -4 }, { 219235, 10, -4 }, { 219235, 10, -4 }, { 219235, 10, -4 }, { 27514, 10, -4 }, { 34795, 10, -4 }, { 106629, 10, -4 }, { 11391, 10, -3 }, { 90708, 10, -4 }, { 82737, 10, -4 }, { 67282, 10, -4 }, { 63296, 10, -4 }, { 68313, 10, -4 }, { 68313, 10, -4 }, { 228781, 10, -4 }, { 22081, 10, -3 }, { 205354, 10, -4 }, { 201369, 10, -4 }, { 206386, 10, -4 }, { 206386, 10, -4 }, { 228781, 10, -4 }, { 22081, 10, -3 }, { 205354, 10, -4 }, { 201369, 10, -4 }, { 206385, 10, -4 }, { 206385, 10, -4 }, { 228781, 10, -4 }, { 22081, 10, -3 }, { 205354, 10, -4 }, { 201369, 10, -4 }, { 206385, 10, -4 }, { 206385, 10, -4 }, { 91398, 10, -4 }, { 99368, 10, -4 }, { 71523, 10, -4 }, { 75508, 10, -4 }, { 82812, 10, -4 }, { 82812, 10, -4 }, { 22947, 10, -3 }, { 237441, 10, -4 }, { 209595, 10, -4 }, { 213581, 10, -4 }, { 220884, 10, -4 }, { 220884, 10, -4 }, { 22947, 10, -3 }, { 237441, 10, -4 }, { 209595, 10, -4 }, { 213581, 10, -4 }, { 220884, 10, -4 }, { 220884, 10, -4 }, { 22947, 10, -3 }, { 237441, 10, -4 }, { 209595, 10, -4 }, { 213581, 10, -4 }, { 220884, 10, -4 }, { 220884, 10, -4 }, { 13852, 10, -4 }, { 126724, 10, -4 }, { 0, 10, 0 }, { 143071, 10, -4 }, { 8179, 10, -4 }, { 155294, 10, -4 }, { 108028, 10, -4 }, { 100058, 10, -4 }, { 58621, 10, -4 }, { 54636, 10, -4 }, { 68313, 10, -4 }, { 68313, 10, -4 }, { 246101, 10, -4 }, { 23813, 10, -3 }, { 196694, 10, -4 }, { 192709, 10, -4 }, { 206386, 10, -4 }, { 206386, 10, -4 }, { 246101, 10, -4 }, { 23813, 10, -3 }, { 196694, 10, -4 }, { 192709, 10, -4 }, { 206385, 10, -4 }, { 206385, 10, -4 }, { 246101, 10, -4 }, { 23813, 10, -3 }, { 196694, 10, -4 }, { 192709, 10, -4 }, { 206385, 10, -4 }, { 206385, 10, -4 }, { 36238, 10, -4 }, { 8179, 10, -4 }, { 155294, 10, -4 }, { 169324, 10, -4 }, { 109603, 10, -4 }, { 118073, 10, -4 }, { 115803, 10, -4 }, { 54542, 10, -4 }, { 60742, 10, -4 }, { 66942, 10, -4 }, { 83432, 10, -4 }, { 81162, 10, -4 }, { 72693, 10, -4 }, { 247676, 10, -4 }, { 256145, 10, -4 }, { 253876, 10, -4 }, { 192614, 10, -4 }, { 198814, 10, -4 }, { 205014, 10, -4 }, { 221504, 10, -4 }, { 219235, 10, -4 }, { 210766, 10, -4 }, { 247676, 10, -4 }, { 256145, 10, -4 }, { 253876, 10, -4 }, { 192614, 10, -4 }, { 198814, 10, -4 }, { 205014, 10, -4 }, { 221504, 10, -4 }, { 219235, 10, -4 }, { 210766, 10, -4 }, { 247676, 10, -4 }, { 256145, 10, -4 }, { 253876, 10, -4 }, { 192614, 10, -4 }, { 198814, 10, -4 }, { 205014, 10, -4 }, { 221504, 10, -4 }, { 219235, 10, -4 }, { 210766, 10, -4 } }, y { { 79298, 10, -4 }, { 58163, 10, -4 }, { 72253, 10, -4 }, { 65208, 10, -4 }, { 103943, 10, -4 }, { 44732, 10, -4 }, { 86343, 10, -4 }, { 69959, 10, -4 }, { 107034, 10, -4 }, { 65436, 10, -4 }, { 87388, 10, -4 }, { 59208, 10, -4 }, { 119821, 10, -4 }, { 288, 10, -2 }, { 71208, 10, -4 }, { 57118, 10, -4 }, { 85176, 10, -4 }, { 7342, 10, -3 }, { 68108, 10, -4 }, { 149821, 10, -4 }, { 288, 10, -2 }, { 73298, 10, -4 }, { 62308, 10, -4 }, { 82198, 10, -4 }, { 71086, 10, -4 }, { 5933, 10, -3 }, { 206021, 10, -4 }, { 362, 10, -2 }, { 13241, 10, -3 }, { 228621, 10, -4 }, { 119821, 10, -4 }, { 438, 10, -2 }, { 134821, 10, -4 }, { 288, 10, -2 }, { 94433, 10, -4 }, { 60824, 10, -4 }, { 103943, 10, -4 }, { 58745, 10, -4 }, { 94433, 10, -4 }, { 52164, 10, -4 }, { 109821, 10, -4 }, { 488, 10, -2 }, { 86343, 10, -4 }, { 51118, 10, -4 }, { 211021, 10, -4 }, { 201021, 10, -4 }, { 214682, 10, -4 }, { 412, 10, -2 }, { 312, 10, -2 }, { 4486, 10, -3 }, { 13741, 10, -3 }, { 12741, 10, -3 }, { 141071, 10, -4 }, { 233621, 10, -4 }, { 223621, 10, -4 }, { 237281, 10, -4 }, { 206021, 10, -4 }, { 191021, 10, -4 }, { 223342, 10, -4 }, { 362, 10, -2 }, { 212, 10, -2 }, { 5352, 10, -3 }, { 13241, 10, -3 }, { 11741, 10, -3 }, { 149731, 10, -4 }, { 228621, 10, -4 }, { 213621, 10, -4 }, { 245941, 10, -4 }, { 124821, 10, -4 }, { 124821, 10, -4 }, { 338, 10, -2 }, { 488, 10, -2 }, { 211021, 10, -4 }, { 186021, 10, -4 }, { 232002, 10, -4 }, { 412, 10, -2 }, { 162, 10, -2 }, { 62181, 10, -4 }, { 13741, 10, -3 }, { 11241, 10, -3 }, { 158391, 10, -4 }, { 233621, 10, -4 }, { 208621, 10, -4 }, { 254602, 10, -4 }, { 134821, 10, -4 }, { 438, 10, -2 }, { 206021, 10, -4 }, { 176021, 10, -4 }, { 240662, 10, -4 }, { 362, 10, -2 }, { 62, 10, -2 }, { 70841, 10, -4 }, { 13241, 10, -3 }, { 10241, 10, -3 }, { 167051, 10, -4 }, { 228621, 10, -4 }, { 198621, 10, -4 }, { 263262, 10, -4 }, { 139821, 10, -4 }, { 338, 10, -2 }, { 48218, 10, -4 }, { 95403, 10, -4 }, { 61148, 10, -4 }, { 99559, 10, -4 }, { 64733, 10, -4 }, { 95403, 10, -4 }, { 46375, 10, -4 }, { 112636, 10, -4 }, { 42608, 10, -4 }, { 200652, 10, -4 }, { 30831, 10, -4 }, { 127041, 10, -4 }, { 223251, 10, -4 }, { 83625, 10, -4 }, { 80383, 10, -4 }, { 484, 10, -2 }, { 45158, 10, -4 }, { 215771, 10, -4 }, { 215771, 10, -4 }, { 206847, 10, -4 }, { 199945, 10, -4 }, { 218667, 10, -4 }, { 210696, 10, -4 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 48846, 10, -4 }, { 40875, 10, -4 }, { 14216, 10, -3 }, { 14216, 10, -3 }, { 133236, 10, -4 }, { 126334, 10, -4 }, { 145056, 10, -4 }, { 137085, 10, -4 }, { 23837, 10, -3 }, { 23837, 10, -3 }, { 229447, 10, -4 }, { 222544, 10, -4 }, { 241266, 10, -4 }, { 233296, 10, -4 }, { 201272, 10, -4 }, { 201272, 10, -4 }, { 185195, 10, -4 }, { 192098, 10, -4 }, { 219356, 10, -4 }, { 227327, 10, -4 }, { 3145, 10, -3 }, { 3145, 10, -3 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 49535, 10, -4 }, { 57506, 10, -4 }, { 127661, 10, -4 }, { 127661, 10, -4 }, { 111584, 10, -4 }, { 118487, 10, -4 }, { 145746, 10, -4 }, { 153716, 10, -4 }, { 223871, 10, -4 }, { 223871, 10, -4 }, { 207795, 10, -4 }, { 214697, 10, -4 }, { 241956, 10, -4 }, { 249927, 10, -4 }, { 80679, 10, -4 }, { 74975, 10, -4 }, { 102885, 10, -4 }, { 715, 10, -2 }, { 121721, 10, -4 }, { 55, 10, -1 }, { 215771, 10, -4 }, { 215771, 10, -4 }, { 191847, 10, -4 }, { 184945, 10, -4 }, { 235987, 10, -4 }, { 228017, 10, -4 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 66166, 10, -4 }, { 58195, 10, -4 }, { 14216, 10, -3 }, { 14216, 10, -3 }, { 118236, 10, -4 }, { 111334, 10, -4 }, { 162376, 10, -4 }, { 154406, 10, -4 }, { 23837, 10, -3 }, { 23837, 10, -3 }, { 214447, 10, -4 }, { 207544, 10, -4 }, { 258587, 10, -4 }, { 250616, 10, -4 }, { 137921, 10, -4 }, { 137921, 10, -4 }, { 226, 10, -2 }, { 46899, 10, -4 }, { 200652, 10, -4 }, { 202921, 10, -4 }, { 211391, 10, -4 }, { 176021, 10, -4 }, { 169821, 10, -4 }, { 176021, 10, -4 }, { 237562, 10, -4 }, { 246032, 10, -4 }, { 243762, 10, -4 }, { 30831, 10, -4 }, { 331, 10, -2 }, { 41569, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 67741, 10, -4 }, { 7621, 10, -3 }, { 73941, 10, -4 }, { 127041, 10, -4 }, { 12931, 10, -3 }, { 13778, 10, -3 }, { 10241, 10, -3 }, { 9621, 10, -3 }, { 10241, 10, -3 }, { 163951, 10, -4 }, { 172421, 10, -4 }, { 170151, 10, -4 }, { 223251, 10, -4 }, { 225521, 10, -4 }, { 23399, 10, -3 }, { 198621, 10, -4 }, { 192421, 10, -4 }, { 198621, 10, -4 }, { 260162, 10, -4 }, { 268631, 10, -4 }, { 266362, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 42, 70, 72, 85, 86 }, aid2 { 101, 69, 70, 71, 72, 69, 99, 71, 100, 7, 8, 9, 10, 43, 44, 31, 32, 85, 86, 99, 100 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 166, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 23 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 50 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F27FFE038000000000000000000000000001224000002040 00000000000000000000011E00100820000814E18006030003C007108840215650808000000002 000800800800408310020080000E40000F17229300C0F030020000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H25BN4O22P4.4C12H27N/c19-46(32,39-5-7-11(26)13 (28)15(41-7)22-3-1-9(24)20-17(22)30)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8 -12(27)14(29)16(42-8)23-4-2-10(25)21-18(23)31;4*1-4-7-10-13(11-8-5-2)12-9-6-3/ h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,37,38)(H,20,24,30)(H,21,25,31 );4*4-12H2,1-3H3/q-1;;;;/p+1/t7-,8-,11-,12-,13-,14-,15-,16-,46?;;;;/m1..../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MHYPPYLEFXYSBD-DTBXOUEHSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1525.8656211" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C66H134BN8O22P4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1526.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-]P(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)([O-])OP( =O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC [NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O )O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(= O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[N H+](CCCC)CCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 4, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1525.8656211" } }, count { heavy-atom 101, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }