PC-Compounds ::= { { id { id cid 5497107 }, 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 }, element { 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, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 41, 42, 42, 43, 43, 43, 44, 45, 45, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 51, 52, 52, 53, 53, 54, 54, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 68, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 76, 77, 77, 77, 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 }, aid2 { 35, 38, 36, 44, 39, 40, 38, 42, 44, 49, 40, 51, 47, 56, 37, 134, 46, 139, 54, 61, 48, 143, 56, 64, 50, 146, 52, 149, 53, 150, 55, 151, 61, 72, 57, 154, 58, 155, 55, 59, 156, 60, 157, 62, 164, 63, 167, 65, 168, 66, 170, 67, 68, 69, 171, 74, 175, 76, 41, 67, 129, 43, 68, 130, 73, 76, 173, 36, 37, 108, 39, 109, 40, 110, 45, 55, 52, 111, 112, 42, 46, 113, 50, 114, 44, 47, 115, 116, 46, 117, 118, 119, 48, 120, 49, 121, 59, 122, 57, 123, 53, 54, 124, 125, 126, 58, 127, 65, 128, 60, 131, 66, 132, 61, 133, 135, 136, 62, 137, 138, 63, 140, 64, 141, 69, 142, 144, 145, 147, 148, 70, 71, 152, 153, 158, 159, 160, 161, 162, 163, 73, 165, 166, 74, 169, 75, 172, 78, 174, 77, 79, 176, 177, 80, 178, 81, 179, 180, 82, 181, 182, 83, 183, 184, 84, 185, 186, 85, 187, 188, 86, 189, 190, 87, 191, 192, 88, 193, 194, 89, 195, 196, 90, 197, 198, 91, 199, 200, 92, 201, 202, 93, 203, 204, 95, 205, 206, 94, 207, 208, 96, 209, 210, 97, 211, 212, 98, 213, 214, 99, 215, 216, 100, 217, 218, 102, 219, 220, 101, 221, 222, 103, 223, 224, 104, 225, 226, 105, 227, 228, 106, 229, 230, 107, 231, 232, 233, 234, 235, 236, 237, 238 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, double, single, single, 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, 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 } }, stereo { tetrahedral { center 35, above 1, top 36, bottom 37, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 2, top 39, bottom 35, below 109, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 8, top 40, bottom 35, below 110, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 1, top 4, bottom 45, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 3, top 36, bottom 52, below 111, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 3, top 6, bottom 37, below 112, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 32, top 42, bottom 46, below 113, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 4, top 41, bottom 50, below 114, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 33, top 44, bottom 47, below 115, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 2, top 43, bottom 5, below 116, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 9, top 45, bottom 41, below 119, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 7, top 48, bottom 43, below 120, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 11, top 49, bottom 47, below 121, parity counterclockwise, type tetrahedral }, tetrahedral { center 49, above 5, top 48, bottom 59, below 122, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 13, top 42, bottom 57, below 123, parity any, type tetrahedral }, tetrahedral { center 51, above 6, top 53, bottom 54, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 15, top 51, bottom 58, below 127, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 10, top 51, bottom 65, below 128, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 7, top 60, bottom 12, below 131, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 18, top 50, bottom 66, below 132, parity any, type tetrahedral }, tetrahedral { center 58, above 19, top 61, bottom 53, below 133, parity counterclockwise, type tetrahedral }, tetrahedral { center 60, above 22, top 56, bottom 62, below 137, parity clockwise, type tetrahedral }, tetrahedral { center 61, above 10, top 17, bottom 58, below 138, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 23, top 63, bottom 60, below 140, parity counterclockwise, type tetrahedral }, tetrahedral { center 63, above 24, top 64, bottom 62, below 141, parity counterclockwise, type tetrahedral }, tetrahedral { center 64, above 12, top 63, bottom 69, below 142, parity clockwise, type tetrahedral }, tetrahedral { center 73, above 34, top 72, bottom 74, below 169, parity any, type tetrahedral }, tetrahedral { center 74, above 30, top 73, bottom 75, below 172, parity any, type tetrahedral }, planar { left 75, ltop 74, lbottom 174, right 78, rtop 178, rbottom 80, parity opposite, type planar } }, 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 }, conformers { { x { { 7367, 10, -3 }, { 7367, 10, -3 }, { 99651, 10, -4 }, { 60011, 10, -4 }, { 82331, 10, -4 }, { 108312, 10, -4 }, { 5635, 10, -3 }, { 90991, 10, -4 }, { 85991, 10, -4 }, { 125632, 10, -4 }, { 7367, 10, -3 }, { 6501, 10, -3 }, { 51351, 10, -4 }, { 99651, 10, -4 }, { 125632, 10, -4 }, { 5367, 10, -3 }, { 142953, 10, -4 }, { 4269, 10, -3 }, { 142953, 10, -4 }, { 6867, 10, -3 }, { 90991, 10, -4 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 5635, 10, -3 }, { 108312, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 3903, 10, -3 }, { 7367, 10, -3 }, { 142953, 10, -4 }, { 151613, 10, -4 }, { 6867, 10, -3 }, { 5635, 10, -3 }, { 160273, 10, -4 }, { 82331, 10, -4 }, { 82331, 10, -4 }, { 90991, 10, -4 }, { 68671, 10, -4 }, { 90991, 10, -4 }, { 99651, 10, -4 }, { 6867, 10, -3 }, { 60011, 10, -4 }, { 6501, 10, -3 }, { 7367, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6501, 10, -3 }, { 7367, 10, -3 }, { 82331, 10, -4 }, { 51351, 10, -4 }, { 116972, 10, -4 }, { 90991, 10, -4 }, { 125632, 10, -4 }, { 116972, 10, -4 }, { 6367, 10, -3 }, { 5635, 10, -3 }, { 4269, 10, -3 }, { 134292, 10, -4 }, { 90991, 10, -4 }, { 4769, 10, -3 }, { 134292, 10, -4 }, { 4769, 10, -3 }, { 5635, 10, -3 }, { 6501, 10, -3 }, { 108312, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 4769, 10, -3 }, { 7367, 10, -3 }, { 77331, 10, -4 }, { 4769, 10, -3 }, { 142953, 10, -4 }, { 151613, 10, -4 }, { 151613, 10, -4 }, { 160273, 10, -4 }, { 160273, 10, -4 }, { 168933, 10, -4 }, { 160273, 10, -4 }, { 168933, 10, -4 }, { 168933, 10, -4 }, { 177594, 10, -4 }, { 168933, 10, -4 }, { 177594, 10, -4 }, { 177594, 10, -4 }, { 186254, 10, -4 }, { 177594, 10, -4 }, { 186254, 10, -4 }, { 186254, 10, -4 }, { 194914, 10, -4 }, { 186254, 10, -4 }, { 194914, 10, -4 }, { 194914, 10, -4 }, { 203574, 10, -4 }, { 203574, 10, -4 }, { 194914, 10, -4 }, { 212235, 10, -4 }, { 203574, 10, -4 }, { 212235, 10, -4 }, { 203574, 10, -4 }, { 220895, 10, -4 }, { 220895, 10, -4 }, { 212235, 10, -4 }, { 229555, 10, -4 }, { 212235, 10, -4 }, { 229555, 10, -4 }, { 220895, 10, -4 }, { 238215, 10, -4 }, { 82331, 10, -4 }, { 76961, 10, -4 }, { 85622, 10, -4 }, { 9636, 10, -3 }, { 99651, 10, -4 }, { 63301, 10, -4 }, { 54642, 10, -4 }, { 59641, 10, -4 }, { 68301, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 77331, 10, -4 }, { 6501, 10, -3 }, { 7904, 10, -3 }, { 877, 10, -2 }, { 45981, 10, -4 }, { 111602, 10, -4 }, { 8887, 10, -3 }, { 84885, 10, -4 }, { 120263, 10, -4 }, { 116972, 10, -4 }, { 63301, 10, -4 }, { 5635, 10, -3 }, { 50981, 10, -4 }, { 48059, 10, -4 }, { 134292, 10, -4 }, { 9636, 10, -3 }, { 93112, 10, -4 }, { 97097, 10, -4 }, { 4232, 10, -3 }, { 134292, 10, -4 }, { 9136, 10, -3 }, { 4769, 10, -3 }, { 61719, 10, -4 }, { 7038, 10, -3 }, { 7904, 10, -3 }, { 102206, 10, -4 }, { 106191, 10, -4 }, { 45981, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 99651, 10, -4 }, { 131001, 10, -4 }, { 50571, 10, -4 }, { 75791, 10, -4 }, { 79776, 10, -4 }, { 3732, 10, -3 }, { 148322, 10, -4 }, { 9636, 10, -3 }, { 3366, 10, -3 }, { 71131, 10, -4 }, { 77331, 10, -4 }, { 83531, 10, -4 }, { 5389, 10, -3 }, { 4769, 10, -3 }, { 4149, 10, -3 }, { 3903, 10, -3 }, { 140832, 10, -4 }, { 136847, 10, -4 }, { 50981, 10, -4 }, { 113681, 10, -4 }, { 156982, 10, -4 }, { 2, 10, 0 }, { 7904, 10, -3 }, { 146243, 10, -4 }, { 165642, 10, -4 }, { 165642, 10, -4 }, { 142953, 10, -4 }, { 175039, 10, -4 }, { 171054, 10, -4 }, { 154904, 10, -4 }, { 162827, 10, -4 }, { 166813, 10, -4 }, { 171054, 10, -4 }, { 175039, 10, -4 }, { 183699, 10, -4 }, { 179714, 10, -4 }, { 166813, 10, -4 }, { 162827, 10, -4 }, { 171488, 10, -4 }, { 175473, 10, -4 }, { 179714, 10, -4 }, { 183699, 10, -4 }, { 19236, 10, -3 }, { 188374, 10, -4 }, { 175473, 10, -4 }, { 171488, 10, -4 }, { 180148, 10, -4 }, { 184133, 10, -4 }, { 188374, 10, -4 }, { 19236, 10, -3 }, { 20102, 10, -3 }, { 197035, 10, -4 }, { 184133, 10, -4 }, { 180148, 10, -4 }, { 188808, 10, -4 }, { 192794, 10, -4 }, { 197035, 10, -4 }, { 20102, 10, -3 }, { 20968, 10, -3 }, { 205695, 10, -4 }, { 197469, 10, -4 }, { 201454, 10, -4 }, { 192794, 10, -4 }, { 188808, 10, -4 }, { 21834, 10, -3 }, { 214355, 10, -4 }, { 205695, 10, -4 }, { 20968, 10, -3 }, { 206129, 10, -4 }, { 210114, 10, -4 }, { 201454, 10, -4 }, { 197469, 10, -4 }, { 227001, 10, -4 }, { 223015, 10, -4 }, { 214789, 10, -4 }, { 218774, 10, -4 }, { 214355, 10, -4 }, { 21834, 10, -3 }, { 235661, 10, -4 }, { 231676, 10, -4 }, { 210114, 10, -4 }, { 206129, 10, -4 }, { 223449, 10, -4 }, { 227435, 10, -4 }, { 223995, 10, -4 }, { 226264, 10, -4 }, { 217795, 10, -4 }, { 235115, 10, -4 }, { 243585, 10, -4 }, { 241315, 10, -4 } }, y { { -25, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -38661, 10, -4 }, { 1, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { -5366, 10, -3 }, { -5, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -63661, 10, -4 }, { 1, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { -3866, 10, -3 }, { -25, 10, -1 }, { -1634, 10, -3 }, { 35, 10, -1 }, { 35, 10, -1 }, { 55, 10, -1 }, { 65, 10, -1 }, { 5, 10, -1 }, { -48661, 10, -4 }, { -6366, 10, -3 }, { 5, 10, -1 }, { 65, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { -6366, 10, -3 }, { 5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -33661, 10, -4 }, { -5, 10, -1 }, { -2, 10, 0 }, { -5366, 10, -3 }, { -48661, 10, -4 }, { 1, 10, 0 }, { 5, 10, -1 }, { -3866, 10, -3 }, { -4866, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { -53661, 10, -4 }, { -2, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { 35, 10, -1 }, { -48661, 10, -4 }, { -2, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { -1, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { -5, 10, -1 }, { -53661, 10, -4 }, { -6866, 10, -3 }, { 1, 10, 0 }, { 55, 10, -1 }, { -7866, 10, -3 }, { 2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 35, 10, -1 }, { -2, 10, 0 }, { 4, 10, 0 }, { -25, 10, -1 }, { 5, 10, 0 }, { -35, 10, -1 }, { 55, 10, -1 }, { -4, 10, 0 }, { 65, 10, -1 }, { -5, 10, 0 }, { 7, 10, 0 }, { -55, 10, -1 }, { 8, 10, 0 }, { -65, 10, -1 }, { 85, 10, -1 }, { -7, 10, 0 }, { -8, 10, 0 }, { 95, 10, -1 }, { -85, 10, -1 }, { 1, 10, 1 }, { -95, 10, -1 }, { 11, 10, 0 }, { -1, 10, 1 }, { -11, 10, 0 }, { 115, 10, -1 }, { -115, 10, -1 }, { 125, 10, -1 }, { -125, 10, -1 }, { 13, 10, 0 }, { -13, 10, 0 }, { -262, 10, -2 }, { -131, 10, -2 }, { -281, 10, -2 }, { -19, 10, -2 }, { -262, 10, -2 }, { -5676, 10, -3 }, { -45561, 10, -4 }, { 131, 10, -2 }, { 19, 10, -2 }, { -39737, 10, -4 }, { -32834, 10, -4 }, { -5486, 10, -3 }, { 262, 10, -2 }, { 281, 10, -2 }, { 169, 10, -2 }, { -56761, 10, -4 }, { -169, 10, -2 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -281, 10, -2 }, { -38, 10, -2 }, { -6676, 10, -3 }, { -12, 10, -2 }, { 319, 10, -2 }, { -45561, 10, -4 }, { -262, 10, -2 }, { -381, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 431, 10, -2 }, { -38, 10, -2 }, { -5056, 10, -3 }, { 562, 10, -2 }, { 581, 10, -2 }, { 469, 10, -2 }, { 381, 10, -2 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -66761, 10, -4 }, { -5841, 10, -3 }, { -5841, 10, -3 }, { 162, 10, -2 }, { -381, 10, -2 }, { -1963, 10, -3 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { -3556, 10, -3 }, { -219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { -7866, 10, -3 }, { -8486, 10, -3 }, { -7866, 10, -3 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { 612, 10, -2 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 681, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { -5176, 10, -3 }, { 681, 10, -2 }, { 169, 10, -2 }, { 81, 10, -2 }, { 219, 10, -2 }, { 312, 10, -2 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { 381, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { -41077, 10, -4 }, { -34174, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { -48923, 10, -4 }, { -55826, 10, -4 }, { 64174, 10, -4 }, { 71077, 10, -4 }, { -56077, 10, -4 }, { -49174, 10, -4 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { -63923, 10, -4 }, { -70826, 10, -4 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { -71077, 10, -4 }, { -64174, 10, -4 }, { -78923, 10, -4 }, { -85826, 10, -4 }, { 100826, 10, -4 }, { 93923, 10, -4 }, { -86077, 10, -4 }, { -79174, 10, -4 }, { 94174, 10, -4 }, { 101077, 10, -4 }, { -93923, 10, -4 }, { -100826, 10, -4 }, { 115826, 10, -4 }, { 108923, 10, -4 }, { -101077, 10, -4 }, { -94174, 10, -4 }, { -108923, 10, -4 }, { -115826, 10, -4 }, { 109174, 10, -4 }, { 116077, 10, -4 }, { -116077, 10, -4 }, { -109174, 10, -4 }, { 130826, 10, -4 }, { 123923, 10, -4 }, { -123923, 10, -4 }, { -130826, 10, -4 }, { 124631, 10, -4 }, { 1331, 10, -2 }, { 135369, 10, -4 }, { -135369, 10, -4 }, { -1331, 10, -2 }, { -124631, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wavy, wedge-down, wedge-up, wedge-up, wedge-up, wavy, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wavy, wavy }, aid1 { 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 46, 47, 48, 49, 50, 51, 53, 54, 56, 57, 58, 60, 61, 62, 63, 64, 73, 74 }, aid2 { 1, 2, 8, 1, 52, 6, 32, 50, 33, 2, 9, 7, 11, 59, 13, 6, 15, 65, 7, 18, 19, 22, 17, 23, 24, 69, 72, 30 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 25, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 31 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 20 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 52 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07F3E000000000000000000000000000000000000002448 91224000000000000000001E0010080000083CF18007020802C00600880021D218020000002000 000808814800081314120081042750000796009F1003FAF9AF9000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R ,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trih ydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[( 2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecano ylamino)octadec-4-enoxy]tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)te trahydropyran-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-c arboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,4S,5R,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-5-[[(2S,3R, 4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,3R,4S,5R,6R)-3,4,5-t rihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2-[[(2R,3S,4R,5R,6R)-4 ,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(1-oxooctadecylamino)octadec -4-enoxy]-3-oxanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6- (1,2,3-trihydroxypropyl)-2-oxanecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,4S,5R,6S)-5-acetamido-2-[( 2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R< /I>,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl )oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R< /I>)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylam ino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-h ydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R ,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trih ydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dih ydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy ]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-tri hydroxypropyl)oxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,4S,5R,6S)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R ,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3, 4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2-(hydroxymethyl)-6-[ (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-(octadecanoylamino)-3-oxidanyl-oct adec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-4-oxidan yl-6-[1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R ,5R,6R)-3-acetamido-5-hydroxy-6-methylol-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy- 6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(2R,3S,4R,5R,6 R)-4,5-dihydroxy-6-[(E)-3-hydroxy-2-stearamido-octadec-4-enoxy]-2-methylol-tet rahydropyran-3-yl]oxy-3-hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy- 6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26- 28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98- 69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53( 74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83 )65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51 ,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H, 96,97)/b33-31+/t44?,45?,46-,47?,48+,49+,50+,51+,53+,54+,55?,56-,57-,58-,59+,60 +,61+,62+,63+,64-,65+,66-,67+,68-,69+,70-,71-,73-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QPJBWNIQKHGLAU-BVLUPYCXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1545.8766544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C73H131N3O31" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1546.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)C O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)N C(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H] (O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O 3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@ H]([C@H](O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 541, 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 "1545.8766544" } }, count { heavy-atom 107, atom-chiral 28, atom-chiral-def 24, atom-chiral-undef 4, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }