PC-Compounds ::= { { id { id cid 46882314 }, 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, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457 }, element { s, s, s, s, s, 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, 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, n, n, n, n, n, n, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 43, 44, 44, 45, 45, 46, 47, 47, 48, 49, 50, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 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, 93, 93, 93, 94, 94, 95, 95, 95, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 103, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 110, 110, 110, 111, 111, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 117, 117, 118, 120, 120, 120, 121, 121, 122, 122, 122, 123, 123, 123, 125, 125, 125, 126, 126, 127, 127, 127, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 136, 136, 136, 137, 138, 139, 139, 139, 140, 140, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 146, 147, 147, 147, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 155, 155, 155, 156, 156, 156, 157, 157, 157, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 163, 163, 163, 164, 164, 165, 165, 165, 167, 167, 169, 169, 169, 170, 170, 170, 171, 171, 172, 173, 173, 174, 174, 174, 175, 175, 176, 176, 177, 177, 177, 179, 179, 181, 181, 181, 182, 182, 183, 184, 184, 186, 186, 186, 187, 188, 188, 189, 189, 189, 191, 191, 191, 192, 192, 192, 193, 193, 193, 195, 195, 195, 196, 196, 196, 197, 197, 197, 198, 199, 199, 199, 200, 200, 201, 201, 201, 202, 202, 203, 203, 204, 204, 204, 207, 207, 209, 209, 209, 210, 211, 211, 212, 212, 213, 213, 214, 214, 215, 215, 215, 216, 217, 217, 217, 220, 220, 221, 221, 222, 222, 224, 224, 225, 225, 225, 230, 230, 232, 232, 232, 233, 233, 233 }, aid2 { 2, 109, 139, 4, 128, 163, 6, 175, 182, 102, 103, 112, 116, 118, 119, 124, 135, 137, 138, 145, 146, 153, 154, 158, 166, 371, 162, 166, 168, 172, 176, 385, 178, 180, 183, 185, 187, 190, 194, 198, 206, 425, 205, 206, 208, 210, 218, 445, 216, 218, 223, 447, 224, 450, 226, 230, 452, 227, 229, 234, 235, 98, 101, 103, 102, 105, 245, 107, 111, 118, 104, 116, 257, 112, 114, 262, 119, 134, 276, 124, 127, 277, 117, 137, 278, 121, 138, 289, 126, 299, 300, 135, 136, 301, 140, 154, 322, 145, 151, 323, 141, 162, 324, 153, 156, 331, 148, 172, 332, 158, 169, 344, 168, 177, 353, 167, 183, 362, 164, 363, 364, 171, 187, 367, 178, 181, 372, 173, 374, 375, 179, 198, 379, 180, 197, 381, 184, 194, 384, 189, 190, 388, 185, 195, 389, 188, 210, 403, 200, 219, 411, 202, 216, 412, 205, 217, 417, 208, 215, 418, 207, 228, 421, 211, 231, 429, 214, 229, 430, 225, 227, 436, 220, 234, 437, 219, 438, 439, 226, 233, 442, 219, 446, 228, 448, 449, 228, 451, 231, 453, 454, 231, 455, 235, 456, 457, 99, 102, 236, 100, 237, 238, 101, 239, 240, 241, 242, 104, 109, 243, 106, 112, 244, 113, 246, 247, 108, 119, 248, 110, 249, 250, 251, 252, 111, 253, 254, 255, 256, 120, 258, 259, 115, 124, 260, 123, 125, 261, 117, 122, 263, 121, 126, 264, 265, 128, 266, 130, 131, 267, 132, 268, 269, 270, 271, 272, 273, 274, 129, 135, 275, 279, 280, 133, 281, 282, 283, 284, 285, 286, 287, 288, 290, 291, 292, 143, 144, 293, 145, 294, 295, 142, 146, 296, 148, 141, 140, 297, 298, 153, 302, 152, 303, 149, 304, 305, 306, 307, 308, 309, 310, 311, 147, 150, 158, 312, 313, 314, 155, 315, 316, 157, 317, 318, 154, 160, 319, 166, 320, 321, 164, 325, 326, 159, 168, 327, 161, 328, 329, 165, 170, 330, 333, 334, 335, 173, 336, 337, 167, 171, 338, 339, 340, 341, 174, 342, 343, 176, 345, 175, 178, 346, 347, 348, 349, 180, 350, 179, 351, 352, 354, 355, 356, 357, 358, 359, 360, 182, 185, 361, 365, 366, 186, 190, 368, 369, 370, 184, 192, 373, 191, 376, 377, 188, 196, 378, 193, 194, 380, 200, 382, 383, 206, 386, 387, 201, 390, 391, 199, 205, 392, 203, 393, 394, 208, 395, 396, 202, 204, 397, 398, 399, 400, 207, 401, 402, 209, 404, 212, 213, 211, 405, 406, 407, 408, 218, 409, 410, 214, 413, 414, 221, 415, 222, 416, 419, 420, 224, 226, 422, 220, 227, 423, 424, 230, 426, 223, 427, 223, 428, 431, 432, 229, 232, 433, 434, 435, 235, 440, 441, 234, 443, 444 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, single, single, single, single, double, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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 } }, stereo { tetrahedral { center 98, above 52, top 99, bottom 102, below 236, parity clockwise, type tetrahedral }, tetrahedral { center 104, above 55, top 109, bottom 103, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 53, top 106, bottom 112, below 244, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 54, top 108, bottom 119, below 248, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 56, top 115, bottom 124, below 260, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 114, top 125, bottom 123, below 261, parity counterclockwise, type tetrahedral }, tetrahedral { center 117, above 59, top 122, bottom 116, below 263, parity counterclockwise, type tetrahedral }, tetrahedral { center 121, above 60, top 128, bottom 118, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 127, above 58, top 129, bottom 135, below 275, parity clockwise, type tetrahedral }, tetrahedral { center 136, above 62, top 142, bottom 146, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 63, top 139, bottom 153, below 302, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 65, top 152, bottom 138, below 303, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 146, top 158, bottom 150, below 312, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 64, top 160, bottom 154, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 66, top 159, bottom 168, below 327, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 156, top 170, bottom 165, below 330, parity counterclockwise, type tetrahedral }, tetrahedral { center 167, above 70, top 176, bottom 162, below 345, parity counterclockwise, type tetrahedral }, tetrahedral { center 169, above 68, top 175, bottom 178, below 346, parity clockwise, type tetrahedral }, tetrahedral { center 171, above 72, top 163, bottom 180, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 177, above 69, top 182, bottom 185, below 361, parity clockwise, type tetrahedral }, tetrahedral { center 181, above 73, top 186, bottom 190, below 368, parity clockwise, type tetrahedral }, tetrahedral { center 184, above 77, top 192, bottom 183, below 373, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 80, top 196, bottom 187, below 378, parity counterclockwise, type tetrahedral }, tetrahedral { center 189, above 78, top 193, bottom 194, below 380, parity clockwise, type tetrahedral }, tetrahedral { center 195, above 79, top 199, bottom 205, below 392, parity clockwise, type tetrahedral }, tetrahedral { center 202, above 82, top 209, bottom 198, below 404, parity counterclockwise, type tetrahedral }, tetrahedral { center 215, above 84, top 224, bottom 226, below 422, parity clockwise, type tetrahedral }, tetrahedral { center 220, above 89, top 230, bottom 216, below 426, parity counterclockwise, type tetrahedral }, tetrahedral { center 225, above 88, top 232, bottom 229, below 433, 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, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457 }, conformers { { x { { 56651, 10, -4 }, { 6097, 10, -3 }, { 70395, 10, -4 }, { 69744, 10, -4 }, { 95902, 10, -4 }, { 104406, 10, -4 }, { 66436, 10, -4 }, { 47835, 10, -4 }, { 70768, 10, -4 }, { 46977, 10, -4 }, { 62457, 10, -4 }, { 25398, 10, -4 }, { 7488, 10, -3 }, { 78562, 10, -4 }, { 47094, 10, -4 }, { 79486, 10, -4 }, { 22208, 10, -4 }, { 81632, 10, -4 }, { 86298, 10, -4 }, { 56175, 10, -4 }, { 83259, 10, -4 }, { 73846, 10, -4 }, { 82356, 10, -4 }, { 91159, 10, -4 }, { 120634, 10, -4 }, { 4818, 10, -3 }, { 86676, 10, -4 }, { 84981, 10, -4 }, { 69102, 10, -4 }, { 8442, 10, -3 }, { 104002, 10, -4 }, { 88909, 10, -4 }, { 85767, 10, -4 }, { 85577, 10, -4 }, { 5018, 10, -3 }, { 9997, 10, -3 }, { 121042, 10, -4 }, { 84604, 10, -4 }, { 64741, 10, -4 }, { 102083, 10, 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-19433, 10, -4 }, { 42505, 10, -4 }, { 41291, 10, -4 }, { -22876, 10, -4 }, { -1575, 10, -3 }, { -46934, 10, -4 }, { -42423, 10, -4 }, { 529, 10, -4 }, { 1081, 10, -3 }, { -22722, 10, -4 }, { -29736, 10, -4 }, { 32375, 10, -4 }, { -22754, 10, -4 }, { -27427, 10, -4 }, { 43182, 10, -4 }, { -17631, 10, -4 }, { 24728, 10, -4 }, { 16126, 10, -4 }, { 3334, 10, -3 }, { 26563, 10, -4 }, { -19299, 10, -4 }, { -1944, 10, -3 }, { -7698, 10, -4 }, { -24609, 10, -4 }, { 40644, 10, -4 }, { -5862, 10, -3 }, { -14601, 10, -4 }, { -6417, 10, -4 }, { -35417, 10, -4 }, { -30913, 10, -4 }, { -27929, 10, -4 }, { 1387, 10, -4 }, { 10518, 10, -4 }, { -14199, 10, -4 }, { 15986, 10, -4 }, { 6527, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-up }, aid1 { 98, 104, 105, 107, 114, 115, 117, 121, 127, 136, 140, 141, 147, 151, 156, 159, 167, 169, 171, 177, 181, 184, 188, 189, 195, 202, 203, 203, 212, 213, 215, 220, 221, 222, 225 }, aid2 { 236, 243, 106, 248, 260, 125, 122, 266, 129, 142, 302, 152, 150, 160, 327, 170, 176, 346, 350, 361, 186, 192, 196, 193, 199, 209, 212, 213, 221, 222, 224, 230, 223, 223, 232 } } } } } }, 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 { 803, 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 57 }, { 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 51 }, { 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 47 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003000 00000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020 000988818E08888A763E8AD93394700026F613989807BFC9E08E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobuty l)-72-(2-amino-2-oxo-ethyl)-39,96-bis(carboxymethyl)-27,30,66-tris(3-guanidino propyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-16-isobutyl- 5a-isopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-a,2,3a,6a,8,11,14,17,20, 22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tet ratriacontaoxo-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29, 32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriaconta zahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobuty l)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamim idamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hy droxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,2 5,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratr iacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,1 8,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-t ritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl] acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13 S,16S,19S,21S,24R,27S,30S,33S ,36S,39S,42R,48S,54S,57R,60S< /I>,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[( 2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carbox ymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-1 6-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34 ,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo -5a-propan-2-yl-9a,10a,13a,14a,17a,1 8a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,3 8,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexac yclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobuty l)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamim idamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hy droxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,2 5,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratr iacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,1 8,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-t ritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl] acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-azanylbut yl)-72-(2-azanyl-2-oxidanylidene-ethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tr is(3-carbamimidamidopropyl)-36,87,93-tris(hydroxymethyl)-39,96-bis(2-hydroxy-2 -oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6 a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85 ,88,91,94,97-tetratriacontakis(oxidanylidene)-5a-propan-2-yl-9a,10a,13a,14a,17 a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65 ,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,8 1.03,7.044,48]nonadecahectan-33-yl]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobuty l)-72-(2-amino-2-keto-ethyl)-39,96-bis(carboxymethyl)-27,30,66-tris(3-guanidin opropyl)-78-(4-hydroxybenzyl)-16-isobutyl-5a-isopropyl-a,2,3a,6a,8,11,14,17,20 ,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-te tratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-methylpropyl] -9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44 ,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55 .50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C138H222N46O45S6/c1-10-67(7)107-132(226)172-78(43 -65(3)4)120(214)164-73(24-13-16-36-140)109(203)72(23-12-15-35-139)111(205)175- 88-60-231-232-61-89-127(221)165-74(26-18-38-149-136(143)144)112(206)154-52-99( 193)161-80(45-95(142)189)113(207)155-53-98(192)160-79(44-70-31-33-71(188)34-32 -70)121(215)176-87-59-230-234-63-91(178-123(217)83(48-105(201)202)171-125(219) 86(58-187)173-122(216)82(47-104(199)200)170-118(212)77(28-20-40-151-138(147)14 8)166-117(211)76(167-126(88)220)27-19-39-150-137(145)146)134(228)183-41-21-29- 93(183)129(223)158-51-97(191)159-69(9)110(204)174-90(128(222)182-108(68(8)11-2 )133(227)177-89)62-233-235-64-92(135(229)184-42-22-30-94(184)130(224)168-75(11 9(213)181-107)25-14-17-37-141)179-131(225)106(66(5)6)180-102(196)50-152-96(190 )49-153-114(208)81(46-103(197)198)169-124(218)85(57-186)163-101(195)54-156-115 (209)84(56-185)162-100(194)55-157-116(87)210/h31-34,65-69,72-94,106-108,185-18 8H,10-30,35-64,139-141H2,1-9H3,(H2,142,189)(H,152,190)(H,153,208)(H,154,206)(H ,155,207)(H,156,209)(H,157,210)(H,158,223)(H,159,191)(H,160,192)(H,161,193)(H, 162,194)(H,163,195)(H,164,214)(H,165,221)(H,166,211)(H,167,220)(H,168,224)(H,1 69,218)(H,170,212)(H,171,219)(H,172,226)(H,173,216)(H,174,204)(H,175,205)(H,17 6,215)(H,177,227)(H,178,217)(H,179,225)(H,180,196)(H,181,213)(H,182,222)(H,197 ,198)(H,199,200)(H,201,202)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t6 7-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88- ,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZLJSWELNXRPTLH-YKZDDKAVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -205, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3436.4855010" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C138H222N46O45S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3437.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O )NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC( C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C (=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCCN)CCCCN)CC(C)C)C(C)CC)CCCCN)C(C)C)CC (=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC7 =CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C @H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C @H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC [C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C( =O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCCN)CCCCN) CC(C)C)[C@@H](C)CC)CCCCN)C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]( NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O) O)CCCNC(=N)N)CCCNC(=N)N" }, { 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 { 161, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3435.4821462" } }, count { heavy-atom 235, atom-chiral 29, atom-chiral-def 29, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }