PC-Compounds ::= { { id { id cid 70687860 }, 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 }, 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 }, radical { { aid 101, type triplet } } }, 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, 17, 18, 21, 22, 24, 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, 38, 38, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 46, 46, 48, 48, 49, 49, 50, 50, 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, 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 }, aid2 { 11, 15, 17, 19, 12, 16, 18, 20, 15, 23, 24, 25, 16, 23, 26, 101, 39, 41, 40, 42, 35, 114, 36, 115, 37, 116, 38, 117, 43, 44, 45, 47, 124, 125, 51, 52, 126, 41, 45, 46, 42, 47, 48, 45, 51, 120, 47, 52, 122, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 37, 39, 102, 38, 40, 103, 41, 104, 42, 105, 43, 106, 44, 107, 108, 109, 110, 111, 112, 113, 49, 118, 50, 119, 51, 121, 52, 123, 65, 127, 128, 66, 129, 130, 67, 131, 132, 68, 133, 134, 69, 135, 136, 70, 137, 138, 71, 139, 140, 72, 141, 142, 73, 143, 144, 74, 145, 146, 75, 147, 148, 76, 149, 150, 77, 151, 152, 78, 153, 154, 79, 155, 156, 80, 157, 158, 81, 159, 160, 82, 161, 162, 83, 163, 164, 84, 165, 166, 85, 167, 168, 86, 169, 170, 87, 171, 172, 88, 173, 174, 89, 175, 176, 90, 177, 178, 91, 179, 180, 92, 181, 182, 93, 183, 184, 94, 185, 186, 95, 187, 188, 96, 189, 190, 97, 191, 192, 98, 193, 194, 99, 195, 196, 100, 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 }, order { 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, 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 } }, stereo { tetrahedral { center 4, above 16, top 23, bottom 26, 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 27, bottom 37, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 6, top 28, 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 }, conformers { { x { { 14893, 10, -3 }, { 196399, 10, -4 }, { 164753, 10, -4 }, { 180576, 10, -4 }, { 130319, 10, -4 }, { 228859, 10, -4 }, { 111351, 10, -4 }, { 2231, 10, -2 }, { 104628, 10, -4 }, { 24438, 10, -3 }, { 143052, 10, -4 }, { 206344, 10, -4 }, { 139549, 10, -4 }, { 237994, 10, -4 }, { 154808, 10, -4 }, { 186454, 10, -4 }, { 15702, 10, -3 }, { 197444, 10, -4 }, { 14084, 10, -3 }, { 195354, 10, -4 }, { 122229, 10, -4 }, { 272635, 10, -4 }, { 174698, 10, -4 }, { 165798, 10, -4 }, { 163708, 10, -4 }, { 172486, 10, -4 }, { 122229, 10, -4 }, { 246654, 10, -4 }, { 130889, 10, -4 }, { 255315, 10, -4 }, { 4001, 10, -3 }, { 186328, 10, -4 }, { 4001, 10, -3 }, { 186328, 10, -4 }, { 117229, 10, -4 }, { 227167, 10, -4 }, { 114139, 10, -4 }, { 236949, 10, -4 }, { 127229, 10, -4 }, { 222167, 10, -4 }, { 122229, 10, -4 }, { 237994, 10, -4 }, { 133107, 10, -4 }, { 212222, 10, -4 }, { 130889, 10, -4 }, { 113569, 10, -4 }, { 246654, 10, -4 }, { 255315, 10, -4 }, { 113569, 10, -4 }, { 263975, 10, -4 }, { 122229, 10, -4 }, { 263975, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 194988, 10, -4 }, { 177668, 10, -4 }, { 186328, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 194988, 10, -4 }, { 177668, 10, -4 }, { 186328, 10, -4 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 203648, 10, -4 }, { 169007, 10, -4 }, { 177668, 10, -4 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 203648, 10, -4 }, { 169007, 10, -4 }, { 177668, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 212309, 10, -4 }, { 160347, 10, -4 }, { 177668, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 212309, 10, -4 }, { 160347, 10, -4 }, { 177668, 10, -4 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 220969, 10, -4 }, { 151687, 10, -4 }, { 169007, 10, -4 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 220969, 10, -4 }, { 151687, 10, -4 }, { 169007, 10, -4 }, { 188666, 10, -4 }, { 111105, 10, -4 }, { 220976, 10, -4 }, { 109755, 10, -4 }, { 235344, 10, -4 }, { 133353, 10, -4 }, { 219946, 10, -4 }, { 116705, 10, -4 }, { 23767, 10, -3 }, { 127534, 10, -4 }, { 134816, 10, -4 }, { 20665, 10, -3 }, { 213931, 10, -4 }, { 113873, 10, -4 }, { 226744, 10, -4 }, { 100021, 10, -4 }, { 243091, 10, -4 }, { 108199, 10, -4 }, { 255315, 10, -4 }, { 136259, 10, -4 }, { 108199, 10, -4 }, { 255315, 10, -4 }, { 269344, 10, -4 }, { 156372, 10, -4 }, { 192429, 10, -4 }, { 160782, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 198974, 10, -4 }, { 191003, 10, -4 }, { 181653, 10, -4 }, { 173682, 10, -4 }, { 188448, 10, -4 }, { 192434, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 198973, 10, -4 }, { 191003, 10, -4 }, { 181653, 10, -4 }, { 173682, 10, -4 }, { 188448, 10, -4 }, { 192434, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18704, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 199663, 10, -4 }, { 207634, 10, -4 }, { 165022, 10, -4 }, { 172993, 10, -4 }, { 175547, 10, -4 }, { 171562, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 199663, 10, -4 }, { 207634, 10, -4 }, { 165022, 10, -4 }, { 172993, 10, -4 }, { 175547, 10, -4 }, { 171562, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 216294, 10, -4 }, { 208323, 10, -4 }, { 164332, 10, -4 }, { 156362, 10, -4 }, { 179788, 10, -4 }, { 183773, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 216294, 10, -4 }, { 208323, 10, -4 }, { 164332, 10, -4 }, { 156362, 10, -4 }, { 179788, 10, -4 }, { 183773, 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 }, { 217869, 10, -4 }, { 226338, 10, -4 }, { 224069, 10, -4 }, { 148587, 10, -4 }, { 146318, 10, -4 }, { 154787, 10, -4 }, { 165907, 10, -4 }, { 163638, 10, -4 }, { 172107, 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 }, { 217869, 10, -4 }, { 226338, 10, -4 }, { 224069, 10, -4 }, { 148587, 10, -4 }, { 146318, 10, -4 }, { 154787, 10, -4 }, { 165907, 10, -4 }, { 163638, 10, -4 }, { 172107, 10, -4 } }, y { { 56698, 10, -4 }, { 35564, 10, -4 }, { 49654, 10, -4 }, { 42609, 10, -4 }, { 81344, 10, -4 }, { 22133, 10, -4 }, { 63743, 10, -4 }, { 4736, 10, -3 }, { 84434, 10, -4 }, { 42836, 10, -4 }, { 64789, 10, -4 }, { 36609, 10, -4 }, { 97222, 10, -4 }, { 62, 10, -2 }, { 48608, 10, -4 }, { 34518, 10, -4 }, { 62576, 10, -4 }, { 25619, 10, -4 }, { 5082, 10, -3 }, { 45509, 10, -4 }, { 127222, 10, -4 }, { 62, 10, -2 }, { 50699, 10, -4 }, { 39708, 10, -4 }, { 59599, 10, -4 }, { 36731, 10, -4 }, { 97222, 10, -4 }, { 212, 10, -2 }, { 112222, 10, -4 }, { 62, 10, -2 }, { 174099, 10, -4 }, { 182591, 10, -4 }, { 10898, 10, -3 }, { 24771, 10, -3 }, { 71833, 10, -4 }, { 38224, 10, -4 }, { 81344, 10, -4 }, { 36145, 10, -4 }, { 71833, 10, -4 }, { 29564, 10, -4 }, { 87222, 10, -4 }, { 262, 10, -2 }, { 63743, 10, -4 }, { 28519, 10, -4 }, { 102222, 10, -4 }, { 102222, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 112222, 10, -4 }, { 212, 10, -2 }, { 117222, 10, -4 }, { 112, 10, -2 }, { 179099, 10, -4 }, { 179099, 10, -4 }, { 164099, 10, -4 }, { 187591, 10, -4 }, { 187591, 10, -4 }, { 172591, 10, -4 }, { 11398, 10, -3 }, { 11398, 10, -3 }, { 9898, 10, -3 }, { 25271, 10, -3 }, { 25271, 10, -3 }, { 23771, 10, -3 }, { 174099, 10, -4 }, { 174099, 10, -4 }, { 159099, 10, -4 }, { 182591, 10, -4 }, { 182591, 10, -4 }, { 167591, 10, -4 }, { 10898, 10, -3 }, { 10898, 10, -3 }, { 9398, 10, -3 }, { 24771, 10, -3 }, { 24771, 10, -3 }, { 23271, 10, -3 }, { 179099, 10, -4 }, { 179099, 10, -4 }, { 149099, 10, -4 }, { 187591, 10, -4 }, { 187591, 10, -4 }, { 157591, 10, -4 }, { 11398, 10, -3 }, { 11398, 10, -3 }, { 8398, 10, -3 }, { 25271, 10, -3 }, { 25271, 10, -3 }, { 22271, 10, -3 }, { 174099, 10, -4 }, { 174099, 10, -4 }, { 144099, 10, -4 }, { 182591, 10, -4 }, { 182591, 10, -4 }, { 152591, 10, -4 }, { 10898, 10, -3 }, { 10898, 10, -3 }, { 7898, 10, -3 }, { 24771, 10, -3 }, { 24771, 10, -3 }, { 21771, 10, -3 }, { 48486, 10, -4 }, { 72803, 10, -4 }, { 38549, 10, -4 }, { 7696, 10, -3 }, { 42134, 10, -4 }, { 72803, 10, -4 }, { 23776, 10, -4 }, { 90037, 10, -4 }, { 20008, 10, -4 }, { 61025, 10, -4 }, { 57783, 10, -4 }, { 25801, 10, -4 }, { 22559, 10, -4 }, { 58079, 10, -4 }, { 52376, 10, -4 }, { 80285, 10, -4 }, { 48901, 10, -4 }, { 99122, 10, -4 }, { 324, 10, -2 }, { 115322, 10, -4 }, { 115322, 10, -4 }, { 0, 10, 0 }, { 243, 10, -2 }, { 68742, 10, -4 }, { 21974, 10, -4 }, { 36064, 10, -4 }, { 183849, 10, -4 }, { 183849, 10, -4 }, { 183849, 10, -4 }, { 183849, 10, -4 }, { 158273, 10, -4 }, { 165176, 10, -4 }, { 192341, 10, -4 }, { 192341, 10, -4 }, { 192341, 10, -4 }, { 192341, 10, -4 }, { 166765, 10, -4 }, { 173668, 10, -4 }, { 11873, 10, -3 }, { 11873, 10, -3 }, { 11873, 10, -3 }, { 11873, 10, -3 }, { 93154, 10, -4 }, { 100057, 10, -4 }, { 257459, 10, -4 }, { 257459, 10, -4 }, { 257459, 10, -4 }, { 257459, 10, -4 }, { 231884, 10, -4 }, { 238787, 10, -4 }, { 16935, 10, -3 }, { 16935, 10, -3 }, { 16935, 10, -3 }, { 16935, 10, -3 }, { 164925, 10, -4 }, { 158022, 10, -4 }, { 177842, 10, -4 }, { 177842, 10, -4 }, { 177842, 10, -4 }, { 177842, 10, -4 }, { 173417, 10, -4 }, { 166515, 10, -4 }, { 104231, 10, -4 }, { 104231, 10, -4 }, { 104231, 10, -4 }, { 104231, 10, -4 }, { 99806, 10, -4 }, { 92904, 10, -4 }, { 242961, 10, -4 }, { 242961, 10, -4 }, { 242961, 10, -4 }, { 242961, 10, -4 }, { 238536, 10, -4 }, { 231633, 10, -4 }, { 183849, 10, -4 }, { 183849, 10, -4 }, { 183849, 10, -4 }, { 183849, 10, -4 }, { 143273, 10, -4 }, { 150176, 10, -4 }, { 192341, 10, -4 }, { 192341, 10, -4 }, { 192341, 10, -4 }, { 192341, 10, -4 }, { 151765, 10, -4 }, { 158668, 10, -4 }, { 11873, 10, -3 }, { 11873, 10, -3 }, { 11873, 10, -3 }, { 11873, 10, -3 }, { 78154, 10, -4 }, { 85057, 10, -4 }, { 257459, 10, -4 }, { 257459, 10, -4 }, { 257459, 10, -4 }, { 257459, 10, -4 }, { 216884, 10, -4 }, { 223787, 10, -4 }, { 16873, 10, -3 }, { 170999, 10, -4 }, { 179468, 10, -4 }, { 179468, 10, -4 }, { 170999, 10, -4 }, { 16873, 10, -3 }, { 149468, 10, -4 }, { 140999, 10, -4 }, { 13873, 10, -3 }, { 177222, 10, -4 }, { 179491, 10, -4 }, { 187961, 10, -4 }, { 187961, 10, -4 }, { 179491, 10, -4 }, { 177222, 10, -4 }, { 157961, 10, -4 }, { 149491, 10, -4 }, { 147222, 10, -4 }, { 103611, 10, -4 }, { 10588, 10, -3 }, { 11435, 10, -3 }, { 11435, 10, -3 }, { 10588, 10, -3 }, { 103611, 10, -4 }, { 8435, 10, -3 }, { 7588, 10, -3 }, { 73611, 10, -4 }, { 242341, 10, -4 }, { 24461, 10, -3 }, { 253079, 10, -4 }, { 253079, 10, -4 }, { 24461, 10, -3 }, { 242341, 10, -4 }, { 223079, 10, -4 }, { 21461, 10, -3 }, { 212341, 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 { 4, 27, 27, 28, 28, 29, 29, 30, 30, 35, 36, 37, 38, 39, 40, 41, 42, 46, 48, 49, 50 }, aid2 { 101, 45, 46, 47, 48, 45, 51, 47, 52, 7, 8, 9, 10, 43, 44, 27, 28, 49, 50, 51, 52 } } } } } }, 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 { 168, 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 26 }, { 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 9 }, { 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 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/C18H25BN4O22P4.4C12H27N/c19-46(32,43-47(33,34)39- 5-7-11(26)13(28)15(41-7)22-3-1-9(24)20-17(22)30)44-49(37,38)45-48(35,36)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/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 "FAIFGIMXEIQPGF-DTBXOUEHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1524.8577961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C66H133BN8O22P4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1525.5" }, { 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)(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(CCCC)CCCC.CC CCN(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)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" }, { 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 { 386, 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 "1524.8577961" } }, 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 } } }