PC-Compounds ::= { { id { id cid 70694092 }, 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, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279 }, element { p, 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, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 118, type triplet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 18, 19, 22, 23, 26, 27, 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, 40, 41, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 48, 48, 49, 49, 51, 51, 53, 53, 54, 54, 55, 55, 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, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 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, 85, 86, 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, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117 }, aid2 { 12, 16, 18, 20, 13, 17, 19, 21, 16, 24, 26, 28, 17, 25, 27, 29, 24, 25, 30, 118, 44, 46, 45, 47, 40, 131, 41, 132, 42, 133, 43, 134, 48, 49, 50, 52, 141, 142, 56, 57, 143, 144, 46, 50, 51, 47, 52, 53, 50, 56, 137, 52, 57, 139, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 42, 44, 119, 43, 45, 120, 46, 121, 47, 122, 48, 123, 49, 124, 125, 126, 127, 128, 129, 130, 54, 135, 55, 136, 56, 138, 57, 140, 73, 145, 146, 74, 147, 148, 75, 149, 150, 76, 151, 152, 77, 153, 154, 78, 155, 156, 79, 157, 158, 80, 159, 160, 81, 161, 162, 82, 163, 164, 83, 165, 166, 84, 167, 168, 85, 169, 170, 86, 171, 172, 87, 173, 174, 88, 175, 176, 89, 177, 178, 90, 179, 180, 91, 181, 182, 92, 183, 184, 93, 185, 186, 94, 187, 188, 95, 189, 190, 96, 191, 192, 97, 193, 194, 98, 195, 196, 99, 197, 198, 100, 199, 200, 101, 201, 202, 102, 203, 204, 103, 205, 206, 104, 207, 208, 105, 209, 210, 106, 211, 212, 107, 213, 214, 108, 215, 216, 109, 217, 218, 110, 219, 220, 111, 221, 222, 112, 223, 224, 113, 225, 226, 114, 227, 228, 115, 229, 230, 116, 231, 232, 117, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 40, above 8, top 42, bottom 44, below 119, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 9, top 43, bottom 45, below 120, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 10, top 46, bottom 40, below 121, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 11, top 47, bottom 41, below 122, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 6, top 40, bottom 48, below 123, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 7, top 41, bottom 49, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 6, top 31, bottom 42, below 125, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 7, top 32, bottom 43, below 126, 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, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279 }, conformers { { x { { 14893, 10, -3 }, { 212222, 10, -4 }, { 164753, 10, -4 }, { 196399, 10, -4 }, { 180576, 10, -4 }, { 130319, 10, -4 }, { 243923, 10, -4 }, { 111351, 10, -4 }, { 221322, 10, -4 }, { 104628, 10, -4 }, { 238923, 10, -4 }, { 143052, 10, -4 }, { 2181, 10, -2 }, { 139549, 10, -4 }, { 251172, 10, -4 }, { 154808, 10, -4 }, { 206344, 10, -4 }, { 15702, 10, -3 }, { 220312, 10, -4 }, { 14084, 10, -3 }, { 204132, 10, -4 }, { 122229, 10, -4 }, { 285056, 10, -4 }, { 174698, 10, -4 }, { 186454, 10, -4 }, { 165798, 10, -4 }, { 197444, 10, -4 }, { 163708, 10, -4 }, { 195354, 10, -4 }, { 172486, 10, -4 }, { 122229, 10, -4 }, { 256524, 10, -4 }, { 130889, 10, -4 }, { 268114, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 192538, 10, -4 }, { 192538, 10, -4 }, { 4001, 10, -3 }, { 117229, 10, -4 }, { 230833, 10, -4 }, { 114139, 10, -4 }, { 238923, 10, -4 }, { 127229, 10, -4 }, { 233923, 10, -4 }, { 122229, 10, -4 }, { 247013, 10, -4 }, { 133107, 10, -4 }, { 228045, 10, -4 }, { 130889, 10, -4 }, { 113569, 10, -4 }, { 258603, 10, -4 }, { 263955, 10, -4 }, { 113569, 10, -4 }, { 273466, 10, -4 }, { 122229, 10, -4 }, { 275545, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 201198, 10, -4 }, { 183878, 10, -4 }, { 192538, 10, -4 }, { 201198, 10, -4 }, { 183878, 10, -4 }, { 192538, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 209859, 10, -4 }, { 175218, 10, -4 }, { 183878, 10, -4 }, { 209859, 10, -4 }, { 175218, 10, -4 }, { 183878, 10, -4 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 218519, 10, -4 }, { 166557, 10, -4 }, { 183878, 10, -4 }, { 218519, 10, -4 }, { 166557, 10, -4 }, { 183878, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 227179, 10, -4 }, { 157897, 10, -4 }, { 175218, 10, -4 }, { 227179, 10, -4 }, { 157897, 10, -4 }, { 175218, 10, -4 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 188666, 10, -4 }, { 111105, 10, -4 }, { 229863, 10, -4 }, { 113169, 10, -4 }, { 244447, 10, -4 }, { 133353, 10, -4 }, { 236738, 10, -4 }, { 116705, 10, -4 }, { 247983, 10, -4 }, { 127534, 10, -4 }, { 134816, 10, -4 }, { 233618, 10, -4 }, { 226336, 10, -4 }, { 113873, 10, -4 }, { 220033, 10, -4 }, { 100021, 10, -4 }, { 233554, 10, -4 }, { 108199, 10, -4 }, { 262666, 10, -4 }, { 136259, 10, -4 }, { 108199, 10, -4 }, { 269403, 10, -4 }, { 278073, 10, -4 }, { 156372, 10, -4 }, { 219664, 10, -4 }, { 160782, 10, -4 }, { 192428, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 205184, 10, -4 }, { 197213, 10, -4 }, { 187863, 10, -4 }, { 179893, 10, -4 }, { 194659, 10, -4 }, { 198644, 10, -4 }, { 205184, 10, -4 }, { 197213, 10, -4 }, { 187863, 10, -4 }, { 179893, 10, -4 }, { 194659, 10, -4 }, { 198644, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 205873, 10, -4 }, { 213844, 10, -4 }, { 171232, 10, -4 }, { 179203, 10, -4 }, { 181757, 10, -4 }, { 177772, 10, -4 }, { 205873, 10, -4 }, { 213844, 10, -4 }, { 171232, 10, -4 }, { 179203, 10, -4 }, { 181757, 10, -4 }, { 177772, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 222504, 10, -4 }, { 214534, 10, -4 }, { 170543, 10, -4 }, { 162572, 10, -4 }, { 185998, 10, -4 }, { 189984, 10, -4 }, { 222504, 10, -4 }, { 214534, 10, -4 }, { 170543, 10, -4 }, { 162572, 10, -4 }, { 185998, 10, -4 }, { 189984, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 224079, 10, -4 }, { 232549, 10, -4 }, { 230279, 10, -4 }, { 154797, 10, -4 }, { 152528, 10, -4 }, { 160997, 10, -4 }, { 172118, 10, -4 }, { 169848, 10, -4 }, { 178318, 10, -4 }, { 224079, 10, -4 }, { 232548, 10, -4 }, { 230279, 10, -4 }, { 154797, 10, -4 }, { 152528, 10, -4 }, { 160997, 10, -4 }, { 172118, 10, -4 }, { 169848, 10, -4 }, { 178318, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 17321, 10, -4 }, { 2579, 10, -3 } }, y { { 74852, 10, -4 }, { 46672, 10, -4 }, { 67807, 10, -4 }, { 53717, 10, -4 }, { 60762, 10, -4 }, { 99497, 10, -4 }, { 31537, 10, -4 }, { 81896, 10, -4 }, { 18936, 10, -4 }, { 102587, 10, -4 }, { 6148, 10, -4 }, { 82942, 10, -4 }, { 38582, 10, -4 }, { 115375, 10, -4 }, { 2463, 10, -4 }, { 66761, 10, -4 }, { 54762, 10, -4 }, { 80729, 10, -4 }, { 5255, 10, -3 }, { 68974, 10, -4 }, { 40794, 10, -4 }, { 145375, 10, -4 }, { 9666, 10, -4 }, { 68852, 10, -4 }, { 52672, 10, -4 }, { 57861, 10, -4 }, { 43772, 10, -4 }, { 77752, 10, -4 }, { 63662, 10, -4 }, { 54884, 10, -4 }, { 115375, 10, -4 }, { 18936, 10, -4 }, { 130375, 10, -4 }, { 6065, 10, -4 }, { 85497, 10, -4 }, { 150616, 10, -4 }, { 200744, 10, -4 }, { 265863, 10, -4 }, { 215735, 10, -4 }, { 89987, 10, -4 }, { 22026, 10, -4 }, { 99497, 10, -4 }, { 16148, 10, -4 }, { 89987, 10, -4 }, { 31537, 10, -4 }, { 105375, 10, -4 }, { 22026, 10, -4 }, { 81896, 10, -4 }, { 39627, 10, -4 }, { 120375, 10, -4 }, { 120375, 10, -4 }, { 9155, 10, -4 }, { 25628, 10, -4 }, { 130375, 10, -4 }, { 22537, 10, -4 }, { 135375, 10, -4 }, { 12756, 10, -4 }, { 90497, 10, -4 }, { 90497, 10, -4 }, { 75497, 10, -4 }, { 155616, 10, -4 }, { 155616, 10, -4 }, { 140616, 10, -4 }, { 205744, 10, -4 }, { 205744, 10, -4 }, { 190744, 10, -4 }, { 270863, 10, -4 }, { 270863, 10, -4 }, { 255863, 10, -4 }, { 220735, 10, -4 }, { 220735, 10, -4 }, { 205735, 10, -4 }, { 85497, 10, -4 }, { 85497, 10, -4 }, { 70497, 10, -4 }, { 150616, 10, -4 }, { 150616, 10, -4 }, { 135616, 10, -4 }, { 200744, 10, -4 }, { 200744, 10, -4 }, { 185744, 10, -4 }, { 265863, 10, -4 }, { 265863, 10, -4 }, { 250863, 10, -4 }, { 215735, 10, -4 }, { 215735, 10, -4 }, { 200735, 10, -4 }, { 90497, 10, -4 }, { 90497, 10, -4 }, { 60497, 10, -4 }, { 155616, 10, -4 }, { 155616, 10, -4 }, { 125616, 10, -4 }, { 205744, 10, -4 }, { 205744, 10, -4 }, { 175744, 10, -4 }, { 270863, 10, -4 }, { 270863, 10, -4 }, { 240863, 10, -4 }, { 220735, 10, -4 }, { 220735, 10, -4 }, { 190735, 10, -4 }, { 85497, 10, -4 }, { 85497, 10, -4 }, { 55497, 10, -4 }, { 150616, 10, -4 }, { 150616, 10, -4 }, { 120616, 10, -4 }, { 200744, 10, -4 }, { 200744, 10, -4 }, { 170744, 10, -4 }, { 265863, 10, -4 }, { 265863, 10, -4 }, { 235863, 10, -4 }, { 215735, 10, -4 }, { 215735, 10, -4 }, { 185735, 10, -4 }, { 6664, 10, -3 }, { 90956, 10, -4 }, { 15903, 10, -4 }, { 105621, 10, -4 }, { 13334, 10, -4 }, { 90956, 10, -4 }, { 37061, 10, -4 }, { 10819, 10, -3 }, { 15903, 10, -4 }, { 79178, 10, -4 }, { 75937, 10, -4 }, { 42345, 10, -4 }, { 45587, 10, -4 }, { 76232, 10, -4 }, { 12872, 10, -4 }, { 98439, 10, -4 }, { 3048, 10, -4 }, { 117275, 10, -4 }, { 31692, 10, -4 }, { 133475, 10, -4 }, { 133475, 10, -4 }, { 0, 10, 0 }, { 26686, 10, -4 }, { 86895, 10, -4 }, { 58716, 10, -4 }, { 54217, 10, -4 }, { 40127, 10, -4 }, { 95247, 10, -4 }, { 95247, 10, -4 }, { 95247, 10, -4 }, { 95247, 10, -4 }, { 69671, 10, -4 }, { 76574, 10, -4 }, { 160366, 10, -4 }, { 160366, 10, -4 }, { 160366, 10, -4 }, { 160366, 10, -4 }, { 13479, 10, -3 }, { 141693, 10, -4 }, { 210494, 10, -4 }, { 210494, 10, -4 }, { 210494, 10, -4 }, { 210494, 10, -4 }, { 184918, 10, -4 }, { 191821, 10, -4 }, { 275613, 10, -4 }, { 275613, 10, -4 }, { 275613, 10, -4 }, { 275613, 10, -4 }, { 250037, 10, -4 }, { 25694, 10, -3 }, { 225485, 10, -4 }, { 225485, 10, -4 }, { 225485, 10, -4 }, { 225485, 10, -4 }, { 199909, 10, -4 }, { 206812, 10, -4 }, { 80748, 10, -4 }, { 80748, 10, -4 }, { 80748, 10, -4 }, { 80748, 10, -4 }, { 76324, 10, -4 }, { 69421, 10, -4 }, { 145867, 10, -4 }, { 145867, 10, -4 }, { 145867, 10, -4 }, { 145867, 10, -4 }, { 141442, 10, -4 }, { 13454, 10, -3 }, { 195995, 10, -4 }, { 195995, 10, -4 }, { 195995, 10, -4 }, { 195995, 10, -4 }, { 19157, 10, -3 }, { 184668, 10, -4 }, { 261114, 10, -4 }, { 261114, 10, -4 }, { 261114, 10, -4 }, { 261114, 10, -4 }, { 256689, 10, -4 }, { 249787, 10, -4 }, { 210986, 10, -4 }, { 210986, 10, -4 }, { 210986, 10, -4 }, { 210986, 10, -4 }, { 206561, 10, -4 }, { 199658, 10, -4 }, { 95247, 10, -4 }, { 95247, 10, -4 }, { 95247, 10, -4 }, { 95247, 10, -4 }, { 54671, 10, -4 }, { 61574, 10, -4 }, { 160366, 10, -4 }, { 160366, 10, -4 }, { 160366, 10, -4 }, { 160366, 10, -4 }, { 11979, 10, -3 }, { 126693, 10, -4 }, { 210494, 10, -4 }, { 210494, 10, -4 }, { 210494, 10, -4 }, { 210494, 10, -4 }, { 169918, 10, -4 }, { 176821, 10, -4 }, { 275613, 10, -4 }, { 275613, 10, -4 }, { 275613, 10, -4 }, { 275613, 10, -4 }, { 235037, 10, -4 }, { 24194, 10, -3 }, { 225485, 10, -4 }, { 225485, 10, -4 }, { 225485, 10, -4 }, { 225485, 10, -4 }, { 184909, 10, -4 }, { 191812, 10, -4 }, { 80128, 10, -4 }, { 82397, 10, -4 }, { 90867, 10, -4 }, { 90867, 10, -4 }, { 82397, 10, -4 }, { 80128, 10, -4 }, { 60867, 10, -4 }, { 52397, 10, -4 }, { 50128, 10, -4 }, { 145247, 10, -4 }, { 147516, 10, -4 }, { 155986, 10, -4 }, { 155986, 10, -4 }, { 147516, 10, -4 }, { 145247, 10, -4 }, { 125986, 10, -4 }, { 117516, 10, -4 }, { 115247, 10, -4 }, { 195375, 10, -4 }, { 197644, 10, -4 }, { 206114, 10, -4 }, { 206114, 10, -4 }, { 197644, 10, -4 }, { 195375, 10, -4 }, { 176114, 10, -4 }, { 167644, 10, -4 }, { 165375, 10, -4 }, { 260494, 10, -4 }, { 262763, 10, -4 }, { 271233, 10, -4 }, { 271233, 10, -4 }, { 262763, 10, -4 }, { 260494, 10, -4 }, { 241233, 10, -4 }, { 232763, 10, -4 }, { 230494, 10, -4 }, { 210366, 10, -4 }, { 212635, 10, -4 }, { 221104, 10, -4 }, { 221104, 10, -4 }, { 212635, 10, -4 }, { 210366, 10, -4 }, { 191104, 10, -4 }, { 182635, 10, -4 }, { 180366, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 31, 31, 32, 32, 33, 33, 34, 34, 40, 41, 42, 43, 44, 45, 46, 47, 51, 53, 54, 55 }, aid2 { 50, 51, 52, 53, 50, 56, 52, 57, 8, 9, 10, 11, 48, 49, 31, 32, 54, 55, 56, 57 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 175, 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 30 }, { 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 61 }, { 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 000800000800408310020080000E40000F17229300C0F030020000000000000000000000000000 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/C18H26BN4O25P5.5C12H27N/c19-49(32,45-52(37,38)47- 50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51( 35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31;5*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,39,40)(H ,20,24,30)(H,21,25,31);5*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,15-,16-;;;;;/m1.. .../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ANRDHNUQCFDBCR-WCEZFKSLSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1790.0384768" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C78H161BN9O25P5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1790.8" }, { 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)(OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O) O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCC C)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(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)(OP(=O)(O)OP(=O)(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)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O )NC4=O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCC CN(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 { 436, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1790.0384768" } }, count { heavy-atom 118, 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 6, tautomers -1 } } }