PC-Compounds ::= { { id { id cid 16138008 }, 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 }, element { s, 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, n, n, n, n, n, n, n, 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, 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, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 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, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 53, 54, 54, 55, 55, 55, 56, 56, 57, 57, 57, 58, 58, 58, 60, 60, 60, 61, 62, 62, 62, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 74, 74, 75, 75, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 92, 92, 93, 93, 93, 94, 94, 95, 95, 95, 96, 97, 97, 98, 98, 98, 99, 99, 102, 102, 103, 103, 103, 105, 105, 105, 106, 106, 106, 107, 107, 107, 109, 109, 110, 110, 110, 111, 111, 112, 113, 113, 114, 114, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 120, 121, 121, 122, 122, 122, 124, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 129, 129 }, aid2 { 109, 116, 52, 53, 56, 158, 59, 61, 68, 73, 75, 188, 76, 78, 195, 77, 82, 87, 210, 87, 91, 96, 99, 230, 100, 231, 100, 102, 236, 101, 104, 108, 112, 120, 123, 130, 261, 48, 51, 53, 52, 55, 140, 54, 61, 144, 59, 62, 150, 63, 73, 162, 68, 72, 171, 74, 82, 177, 77, 80, 181, 76, 186, 187, 81, 91, 194, 92, 96, 209, 94, 214, 215, 97, 101, 216, 98, 104, 222, 103, 108, 228, 107, 112, 237, 115, 120, 248, 121, 123, 251, 122, 255, 256, 49, 52, 131, 50, 132, 133, 51, 134, 135, 136, 137, 54, 56, 138, 57, 59, 139, 60, 141, 58, 142, 143, 64, 65, 145, 146, 147, 148, 63, 66, 68, 149, 67, 151, 152, 153, 154, 155, 156, 157, 69, 70, 159, 71, 160, 161, 163, 164, 165, 166, 167, 168, 76, 169, 170, 75, 77, 172, 74, 78, 173, 79, 174, 175, 176, 178, 179, 180, 83, 87, 182, 82, 84, 183, 85, 184, 185, 86, 189, 190, 88, 89, 191, 90, 192, 193, 196, 197, 198, 199, 200, 201, 94, 202, 203, 92, 93, 204, 95, 205, 206, 207, 208, 100, 211, 212, 97, 99, 213, 101, 102, 217, 218, 219, 106, 220, 104, 105, 221, 109, 223, 224, 225, 226, 227, 108, 110, 229, 232, 233, 111, 234, 235, 113, 114, 115, 117, 238, 118, 239, 240, 241, 242, 243, 244, 119, 245, 119, 246, 247, 121, 249, 250, 123, 124, 252, 125, 253, 254, 126, 127, 128, 257, 129, 258, 130, 259, 130, 260 }, order { single, single, double, double, single, single, double, double, double, double, single, single, double, single, single, double, double, single, single, double, double, double, single, single, single, single, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 48, above 29, top 49, bottom 52, below 131, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 31, top 56, bottom 53, below 138, parity counterclockwise, type tetrahedral }, tetrahedral { center 55, above 30, top 57, bottom 59, below 139, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 4, top 54, bottom 60, below 141, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 32, top 66, bottom 68, below 149, parity clockwise, type tetrahedral }, tetrahedral { center 63, above 33, top 67, bottom 61, below 151, parity counterclockwise, type tetrahedral }, tetrahedral { center 72, above 34, top 75, bottom 77, below 172, parity clockwise, type tetrahedral }, tetrahedral { center 74, above 35, top 78, bottom 73, below 173, parity counterclockwise, type tetrahedral }, tetrahedral { center 75, above 9, top 72, bottom 79, below 174, parity clockwise, type tetrahedral }, tetrahedral { center 80, above 36, top 83, bottom 87, below 182, parity clockwise, type tetrahedral }, tetrahedral { center 81, above 38, top 84, bottom 82, below 183, parity counterclockwise, type tetrahedral }, tetrahedral { center 92, above 39, top 93, bottom 91, below 204, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 41, top 99, bottom 96, below 213, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 42, top 102, bottom 101, below 217, parity counterclockwise, type tetrahedral }, tetrahedral { center 102, above 21, top 98, bottom 106, below 220, parity clockwise, type tetrahedral }, tetrahedral { center 103, above 43, top 105, bottom 104, below 221, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 44, top 110, bottom 108, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 122, above 47, top 124, bottom 123, below 252, parity counterclockwise, 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 }, conformers { { x { { 276549, 10, -4 }, { 141972, 10, -4 }, { 154415, 10, -4 }, { 188299, 10, -4 }, { 115991, 10, -4 }, { 190378, 10, -4 }, { 88671, 10, -4 }, { 189184, 10, -4 }, { 6135, 10, -3 }, { 162732, 10, -4 }, { 223068, 10, -4 }, { 6135, 10, -3 }, { 225147, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 223953, 10, -4 }, { 259916, 10, -4 }, { 249212, 10, -4 }, { 274779, 10, -4 }, { 26319, 10, -3 }, { 292606, 10, -4 }, { 258722, 10, -4 }, { 294686, 10, -4 }, { 293491, 10, -4 }, { 295571, 10, -4 }, { 311318, 10, -4 }, { 279514, 10, -4 }, { 291988, 10, -4 }, { 159768, 10, -4 }, { 133312, 10, -4 }, { 173436, 10, -4 }, { 105991, 10, -4 }, { 194537, 10, -4 }, { 78671, 10, -4 }, { 208205, 10, -4 }, { 5135, 10, -3 }, { 174321, 10, -4 }, { 229306, 10, -4 }, { 242974, 10, -4 }, { 201659, 10, -4 }, { 264075, 10, -4 }, { 277744, 10, -4 }, { 298844, 10, -4 }, { 312513, 10, -4 }, { 299729, 10, -4 }, { 296456, 10, -4 }, { 300614, 10, -4 }, { 150632, 10, -4 }, { 151677, 10, -4 }, { 161459, 10, -4 }, { 166459, 10, -4 }, { 141972, 10, -4 }, { 161847, 10, -4 }, { 171357, 10, -4 }, { 124651, 10, -4 }, { 178789, 10, -4 }, { 124651, 10, -4 }, { 115991, 10, -4 }, { 115991, 10, -4 }, { 17671, 10, -3 }, { 182947, 10, -4 }, { 97331, 10, -4 }, { 185026, 10, -4 }, { 115991, 10, -4 }, { 107331, 10, -4 }, { 97331, 10, -4 }, { 177595, 10, -4 }, { 88671, 10, -4 }, { 88671, 10, -4 }, { 105991, 10, -4 }, { 179674, 10, -4 }, { 7001, 10, -3 }, { 196616, 10, -4 }, { 206126, 10, -4 }, { 7001, 10, -3 }, { 172242, 10, -4 }, { 6135, 10, -3 }, { 213558, 10, -4 }, { 78671, 10, -4 }, { 4269, 10, -3 }, { 219795, 10, -4 }, { 217716, 10, -4 }, { 4269, 10, -3 }, { 212364, 10, -4 }, { 3403, 10, -3 }, { 214443, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 207011, 10, -4 }, { 231385, 10, -4 }, { 240895, 10, -4 }, { 248327, 10, -4 }, { 20909, 10, -3 }, { 257837, 10, -4 }, { 252485, 10, -4 }, { 254564, 10, -4 }, { 275664, 10, -4 }, { 247133, 10, -4 }, { 265269, 10, -4 }, { 266154, 10, -4 }, { 283096, 10, -4 }, { 289333, 10, -4 }, { 287254, 10, -4 }, { 281902, 10, -4 }, { 281017, 10, -4 }, { 310433, 10, -4 }, { 300923, 10, -4 }, { 283981, 10, -4 }, { 317865, 10, -4 }, { 327375, 10, -4 }, { 305081, 10, -4 }, { 329455, 10, -4 }, { 334807, 10, -4 }, { 30716, 10, -3 }, { 278629, 10, -4 }, { 338965, 10, -4 }, { 344317, 10, -4 }, { 346397, 10, -4 }, { 301808, 10, -4 }, { 294376, 10, -4 }, { 291103, 10, -4 }, { 289024, 10, -4 }, { 283672, 10, -4 }, { 285751, 10, -4 }, { 295261, 10, -4 }, { 278319, 10, -4 }, { 297341, 10, -4 }, { 280399, 10, -4 }, { 289909, 10, -4 }, { 150957, 10, -4 }, { 151029, 10, -4 }, { 145477, 10, -4 }, { 167123, 10, -4 }, { 159543, 10, -4 }, { 170608, 10, -4 }, { 171475, 10, -4 }, { 177254, 10, -4 }, { 130021, 10, -4 }, { 133312, 10, -4 }, { 183396, 10, -4 }, { 126772, 10, -4 }, { 130757, 10, -4 }, { 168829, 10, -4 }, { 12136, 10, -3 }, { 182774, 10, -4 }, { 175421, 10, -4 }, { 170645, 10, -4 }, { 1027, 10, -2 }, { 11136, 10, -3 }, { 189634, 10, -4 }, { 109791, 10, -4 }, { 115991, 10, -4 }, { 122191, 10, -4 }, { 110431, 10, -4 }, { 101961, 10, -4 }, { 104231, 10, -4 }, { 192907, 10, -4 }, { 97331, 10, -4 }, { 174309, 10, -4 }, { 171846, 10, -4 }, { 199144, 10, -4 }, { 91771, 10, -4 }, { 83301, 10, -4 }, { 85571, 10, -4 }, { 109091, 10, -4 }, { 11136, 10, -3 }, { 102891, 10, -4 }, { 182959, 10, -4 }, { 185422, 10, -4 }, { 8404, 10, -3 }, { 7538, 10, -3 }, { 201519, 10, -4 }, { 64641, 10, -4 }, { 216468, 10, -4 }, { 208672, 10, -4 }, { 203598, 10, -4 }, { 75571, 10, -4 }, { 8404, 10, -3 }, { 81771, 10, -4 }, { 5672, 10, -3 }, { 48059, 10, -4 }, { 221084, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 169714, 10, -4 }, { 180218, 10, -4 }, { 6135, 10, -3 }, { 209078, 10, -4 }, { 206615, 10, -4 }, { 3403, 10, -3 }, { 217728, 10, -4 }, { 220191, 10, -4 }, { 233913, 10, -4 }, { 227676, 10, -4 }, { 4023, 10, -3 }, { 3403, 10, -3 }, { 2783, 10, -3 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 203726, 10, -4 }, { 201263, 10, -4 }, { 246792, 10, -4 }, { 251238, 10, -4 }, { 243441, 10, -4 }, { 212376, 10, -4 }, { 214839, 10, -4 }, { 238367, 10, -4 }, { 2, 10, 0 }, { 254927, 10, -4 }, { 262723, 10, -4 }, { 255853, 10, -4 }, { 202948, 10, -4 }, { 195762, 10, -4 }, { 268682, 10, -4 }, { 271057, 10, -4 }, { 243847, 10, -4 }, { 241384, 10, -4 }, { 287703, 10, -4 }, { 293941, 10, -4 }, { 273136, 10, -4 }, { 278616, 10, -4 }, { 276153, 10, -4 }, { 287081, 10, -4 }, { 279728, 10, -4 }, { 274952, 10, -4 }, { 303451, 10, -4 }, { 305826, 10, -4 }, { 244604, 10, -4 }, { 279387, 10, -4 }, { 287266, 10, -4 }, { 289729, 10, -4 }, { 320776, 10, -4 }, { 312979, 10, -4 }, { 297214, 10, -4 }, { 318409, 10, -4 }, { 324847, 10, -4 }, { 333518, 10, -4 }, { 310446, 10, -4 }, { 312909, 10, -4 }, { 272564, 10, -4 }, { 279918, 10, -4 }, { 284693, 10, -4 }, { 340254, 10, -4 }, { 348925, 10, -4 }, { 352293, 10, -4 }, { 293832, 10, -4 }, { 291091, 10, -4 }, { 288628, 10, -4 }, { 302352, 10, -4 }, { 295711, 10, -4 }, { 280386, 10, -4 }, { 277923, 10, -4 }, { 305221, 10, -4 }, { 301903, 10, -4 }, { 299869, 10, -4 }, { 272423, 10, -4 }, { 303237, 10, -4 }, { 275791, 10, -4 }, { 287381, 10, -4 } }, y { { -42582, 10, -4 }, { 121019, 10, -4 }, { 115478, 10, -4 }, { 122681, 10, -4 }, { 146019, 10, -4 }, { 112899, 10, -4 }, { 121019, 10, -4 }, { 76864, 10, -4 }, { 116019, 10, -4 }, { 76352, 10, -4 }, { 84066, 10, -4 }, { 146019, 10, -4 }, { 74284, 10, -4 }, { 136019, 10, -4 }, { 121019, 10, -4 }, { 38249, 10, -4 }, { 35669, 10, -4 }, { 2724, 10, -4 }, { 49052, 10, -4 }, { 61924, 10, -4 }, { 6836, 10, -4 }, { -366, 10, -4 }, { -2946, 10, -4 }, { -38981, 10, -4 }, { -48763, 10, -4 }, { -81197, 10, -4 }, { -98181, 10, -4 }, { -15687, 10, -3 }, { 131951, 10, -4 }, { 136019, 10, -4 }, { 109298, 10, -4 }, { 131019, 10, -4 }, { 93336, 10, -4 }, { 136019, 10, -4 }, { 70683, 10, -4 }, { 131019, 10, -4 }, { 63481, 10, -4 }, { 54721, 10, -4 }, { 32068, 10, -4 }, { 18175, 10, -4 }, { 16106, 10, -4 }, { -6547, 10, -4 }, { -22508, 10, -4 }, { -45162, 10, -4 }, { -68326, 10, -4 }, { -9458, 10, -3 }, { -114143, 10, -4 }, { 136019, 10, -4 }, { 145964, 10, -4 }, { 148043, 10, -4 }, { 139383, 10, -4 }, { 131019, 10, -4 }, { 12217, 10, -3 }, { 11908, 10, -3 }, { 131019, 10, -4 }, { 125771, 10, -4 }, { 121019, 10, -4 }, { 116019, 10, -4 }, { 136019, 10, -4 }, { 135552, 10, -4 }, { 106208, 10, -4 }, { 136019, 10, -4 }, { 96426, 10, -4 }, { 106019, 10, -4 }, { 121019, 10, -4 }, { 146019, 10, -4 }, { 89735, 10, -4 }, { 131019, 10, -4 }, { 151019, 10, -4 }, { 151019, 10, -4 }, { 79954, 10, -4 }, { 131019, 10, -4 }, { 83555, 10, -4 }, { 80465, 10, -4 }, { 121019, 10, -4 }, { 73262, 10, -4 }, { 136019, 10, -4 }, { 87156, 10, -4 }, { 116019, 10, -4 }, { 136019, 10, -4 }, { 57812, 10, -4 }, { 67593, 10, -4 }, { 146019, 10, -4 }, { 5112, 10, -3 }, { 151019, 10, -4 }, { 41339, 10, -4 }, { 131019, 10, -4 }, { 161019, 10, -4 }, { 146019, 10, -4 }, { 34647, 10, -4 }, { 4494, 10, -3 }, { 4185, 10, -3 }, { 48541, 10, -4 }, { 24866, 10, -4 }, { 45451, 10, -4 }, { 28978, 10, -4 }, { 19197, 10, -4 }, { 3235, 10, -4 }, { 12505, 10, -4 }, { 52142, 10, -4 }, { 6325, 10, -4 }, { 9926, 10, -4 }, { -19418, 10, -4 }, { -9637, 10, -4 }, { -2611, 10, -3 }, { 19708, 10, -4 }, { -3538, 10, -3 }, { -3229, 10, -3 }, { -35891, 10, -4 }, { -28689, 10, -4 }, { -31779, 10, -4 }, { -51853, 10, -4 }, { -4156, 10, -3 }, { -25088, 10, -4 }, { -61634, 10, -4 }, { -52364, 10, -4 }, { -44651, 10, -4 }, { -28178, 10, -4 }, { -37959, 10, -4 }, { -78107, 10, -4 }, { -84799, 10, -4 }, { -111053, 10, -4 }, { -101271, 10, -4 }, { -117744, 10, -4 }, { -127526, 10, -4 }, { -130616, 10, -4 }, { -134217, 10, -4 }, { -140397, 10, -4 }, { -143998, 10, -4 }, { -147089, 10, -4 }, { 129827, 10, -4 }, { 15213, 10, -3 }, { 145964, 10, -4 }, { 150565, 10, -4 }, { 153939, 10, -4 }, { 134775, 10, -4 }, { 143027, 10, -4 }, { 117164, 10, -4 }, { 127919, 10, -4 }, { 142219, 10, -4 }, { 129919, 10, -4 }, { 115192, 10, -4 }, { 122095, 10, -4 }, { 105149, 10, -4 }, { 112919, 10, -4 }, { 136841, 10, -4 }, { 141617, 10, -4 }, { 134263, 10, -4 }, { 139119, 10, -4 }, { 127919, 10, -4 }, { 100575, 10, -4 }, { 106019, 10, -4 }, { 99819, 10, -4 }, { 106019, 10, -4 }, { 126388, 10, -4 }, { 124119, 10, -4 }, { 115649, 10, -4 }, { 126829, 10, -4 }, { 152219, 10, -4 }, { 94993, 10, -4 }, { 87413, 10, -4 }, { 97485, 10, -4 }, { 156388, 10, -4 }, { 154119, 10, -4 }, { 145649, 10, -4 }, { 145649, 10, -4 }, { 154119, 10, -4 }, { 156388, 10, -4 }, { 74696, 10, -4 }, { 82276, 10, -4 }, { 139119, 10, -4 }, { 127919, 10, -4 }, { 76316, 10, -4 }, { 124119, 10, -4 }, { 9263, 10, -3 }, { 90973, 10, -4 }, { 66535, 10, -4 }, { 110649, 10, -4 }, { 112919, 10, -4 }, { 121388, 10, -4 }, { 127919, 10, -4 }, { 139119, 10, -4 }, { 51747, 10, -4 }, { 144942, 10, -4 }, { 151845, 10, -4 }, { 59332, 10, -4 }, { 61565, 10, -4 }, { 109819, 10, -4 }, { 56378, 10, -4 }, { 48798, 10, -4 }, { 144819, 10, -4 }, { 36081, 10, -4 }, { 43661, 10, -4 }, { 5887, 10, -3 }, { 88214, 10, -4 }, { 161019, 10, -4 }, { 167219, 10, -4 }, { 161019, 10, -4 }, { 151388, 10, -4 }, { 142919, 10, -4 }, { 140649, 10, -4 }, { 39905, 10, -4 }, { 32325, 10, -4 }, { 39934, 10, -4 }, { 54015, 10, -4 }, { 52358, 10, -4 }, { 19608, 10, -4 }, { 27189, 10, -4 }, { 2792, 10, -3 }, { 132919, 10, -4 }, { 39977, 10, -4 }, { 41634, 10, -4 }, { 13132, 10, -4 }, { 1211, 10, -3 }, { 20091, 10, -4 }, { 20255, 10, -4 }, { -914, 10, -4 }, { 17763, 10, -4 }, { 10183, 10, -4 }, { 14075, 10, -4 }, { -1527, 10, -3 }, { -10695, 10, -4 }, { -20852, 10, -4 }, { -28432, 10, -4 }, { 20997, 10, -4 }, { 25772, 10, -4 }, { 18418, 10, -4 }, { -1836, 10, -3 }, { -39529, 10, -4 }, { -1425, 10, -4 }, { 53201, 10, -4 }, { -41149, 10, -4 }, { -33569, 10, -4 }, { -23215, 10, -4 }, { -24872, 10, -4 }, { 10984, 10, -4 }, { -47078, 10, -4 }, { -45709, 10, -4 }, { -19023, 10, -4 }, { -66892, 10, -4 }, { -59312, 10, -4 }, { -53653, 10, -4 }, { -58428, 10, -4 }, { -51075, 10, -4 }, { -50715, 10, -4 }, { -24029, 10, -4 }, { -39875, 10, -4 }, { -6641, 10, -3 }, { -79541, 10, -4 }, { -87121, 10, -4 }, { -96496, 10, -4 }, { -106904, 10, -4 }, { -112486, 10, -4 }, { -120067, 10, -4 }, { -109994, 10, -4 }, { -120207, 10, -4 }, { -126467, 10, -4 }, { -132301, 10, -4 }, { -142313, 10, -4 }, { -148147, 10, -4 }, { -161019, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 48, 54, 55, 56, 62, 63, 72, 74, 75, 80, 81, 92, 97, 98, 102, 103, 107, 111, 111, 113, 114, 117, 118, 122, 125, 125, 126, 127, 128, 129 }, aid2 { 52, 31, 30, 4, 32, 33, 34, 35, 9, 36, 38, 39, 41, 42, 21, 43, 44, 113, 114, 117, 118, 119, 119, 47, 126, 127, 128, 129, 130, 130 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 378, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 26 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 59 }, { 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 "2021.10.14" }, value binary '00000371F07FFE004000000000000000000000000001600000003060 00000000000000014000001E04100800000D3CE5D806B20E83C00208880221D218000200002020 100888818E08880A7636A2913394700026F611989807BCDFA28E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[ [(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S) -2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]a mino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]- 3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino] hexanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-bu tanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butano yl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3R)-2- [[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S )-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-o xoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)-1- oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-car boxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-diox opentyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl -1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-m ethylpentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2 -[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2< I>S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-a mino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpro panoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydro xypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl] amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4 -methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-met hylpentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[ [(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S) -2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]a mino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3- hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexan oyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]p yrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]- 3-hydroxybutanoyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[ [(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2 S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoy lamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amin o]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidany lidene-pentanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyli dene-pentanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-met hyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-met hyl-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[ [(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S) -2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]a mino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-h ydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]hex anoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-buta noyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydrox y-butanoyl]amino]-4-methyl-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C83H131N19O27S/c1-41(2)33-55(75(120)98-65(43(5)6) 79(124)100-67(45(8)106)80(125)95-57(83(128)129)34-42(3)4)94-78(123)60-20-16-31 -102(60)82(127)68(46(9)107)101-72(117)52(25-27-61(86)109)91-76(121)58(39-103)9 6-70(115)51(19-14-15-30-84)90-71(116)53(26-28-64(112)113)92-77(122)59(40-104)9 7-81(126)66(44(7)105)99-73(118)54(29-32-130-10)93-74(119)56(36-47-17-12-11-13- 18-47)89-63(111)38-87-62(110)37-88-69(114)50(85)35-48-21-23-49(108)24-22-48/h1 1-13,17-18,21-24,41-46,50-60,65-68,103-108H,14-16,19-20,25-40,84-85H2,1-10H3,( H2,86,109)(H,87,110)(H,88,114)(H,89,111)(H,90,116)(H,91,121)(H,92,122)(H,93,11 9)(H,94,123)(H,95,125)(H,96,115)(H,97,126)(H,98,120)(H,99,118)(H,100,124)(H,10 1,117)(H,112,113)(H,128,129)/t44-,45-,46-,50+,51+,52+,53+,54+,55+,56+,57+,58+, 59+,60+,65+,66+,67+,68+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GASYAMBJHBRTOE-WHDBNHDESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -86, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1857.9182512" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C83H131N19O27S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1859.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O) NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O )CNC(=O)C(CC3=CC=C(C=C3)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N [C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(= O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C( =O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(= O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 773, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1857.9182512" } }, count { heavy-atom 130, atom-chiral 18, atom-chiral-def 18, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }