PC-Compounds ::= { { id { id cid 16129679 }, 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, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471 }, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 30, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 39, 40, 41, 41, 42, 43, 43, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 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, 75, 75, 75, 76, 76, 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, 87, 87, 87, 88, 88, 88, 88, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 117, 117, 117, 118, 118, 118, 119, 119, 119, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 133, 133, 133, 136, 136, 136, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 143, 143, 143, 144, 144, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 156, 156, 156, 157, 157, 157, 160, 160, 161, 161, 162, 162, 163, 163, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 169, 169, 169, 171, 171, 171, 173, 173, 173, 175, 175, 176, 176, 177, 177, 178, 178, 178, 182, 182, 183, 183, 185, 185, 187, 187, 187, 189, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 198, 198, 198, 200, 200, 200, 201, 201, 204, 204, 205, 205, 206, 206, 206, 207, 207, 207, 208, 208, 208, 211, 211, 212, 213, 213, 214, 214, 214, 216, 216, 217, 217, 218, 218, 218, 219, 219, 219, 221, 221, 222, 222, 223, 224, 224, 224, 225, 226, 226, 228, 228, 229, 230, 230, 231, 231, 231, 232, 233, 234 }, aid2 { 177, 198, 95, 103, 110, 115, 116, 120, 125, 131, 132, 134, 135, 137, 144, 378, 145, 151, 161, 388, 158, 159, 168, 170, 394, 170, 172, 174, 179, 180, 184, 420, 188, 197, 201, 445, 199, 202, 210, 449, 203, 209, 212, 215, 457, 215, 220, 225, 227, 465, 227, 228, 466, 229, 90, 95, 248, 89, 115, 252, 91, 120, 260, 98, 103, 261, 104, 116, 282, 102, 125, 291, 100, 132, 302, 106, 137, 303, 118, 131, 305, 105, 151, 311, 110, 147, 312, 114, 145, 313, 133, 135, 318, 134, 138, 325, 112, 159, 326, 156, 158, 356, 146, 172, 363, 157, 168, 364, 142, 181, 365, 155, 186, 373, 162, 381, 382, 163, 383, 384, 164, 385, 386, 169, 188, 387, 174, 392, 393, 179, 395, 396, 180, 399, 400, 187, 197, 401, 181, 404, 405, 181, 411, 186, 412, 413, 195, 199, 419, 194, 203, 422, 186, 424, 196, 202, 423, 190, 212, 429, 209, 440, 441, 213, 220, 442, 219, 225, 456, 226, 229, 461, 230, 467, 468, 232, 234, 233, 234, 470, 89, 92, 99, 235, 95, 236, 93, 110, 237, 94, 103, 238, 113, 239, 240, 96, 241, 242, 97, 243, 244, 123, 124, 245, 127, 128, 246, 101, 116, 247, 249, 250, 251, 108, 125, 253, 121, 254, 255, 109, 131, 256, 111, 134, 257, 119, 120, 258, 107, 135, 259, 117, 262, 263, 126, 264, 265, 129, 266, 267, 130, 268, 269, 122, 132, 270, 271, 272, 273, 115, 144, 274, 148, 149, 275, 137, 139, 276, 136, 277, 278, 142, 279, 280, 152, 153, 281, 283, 284, 285, 286, 287, 288, 140, 289, 290, 292, 293, 294, 295, 296, 297, 141, 298, 299, 143, 300, 301, 145, 154, 304, 155, 306, 307, 150, 158, 308, 160, 309, 310, 162, 314, 315, 163, 316, 317, 319, 320, 164, 321, 322, 323, 324, 151, 161, 327, 165, 170, 328, 329, 330, 331, 332, 333, 334, 167, 335, 336, 337, 338, 339, 340, 341, 342, 174, 343, 344, 345, 346, 166, 168, 347, 159, 171, 348, 175, 176, 173, 349, 350, 351, 352, 353, 354, 355, 179, 357, 358, 177, 359, 360, 180, 361, 362, 172, 178, 366, 367, 368, 369, 370, 371, 372, 182, 374, 183, 375, 376, 377, 185, 379, 380, 184, 389, 184, 390, 192, 193, 188, 189, 391, 209, 397, 398, 191, 199, 402, 207, 208, 403, 204, 406, 205, 407, 197, 206, 408, 200, 202, 409, 201, 203, 410, 414, 415, 416, 211, 417, 418, 214, 421, 210, 425, 210, 426, 215, 427, 428, 430, 431, 432, 433, 434, 435, 216, 217, 213, 218, 436, 437, 438, 439, 221, 443, 222, 444, 446, 447, 448, 220, 224, 450, 223, 451, 223, 452, 453, 227, 454, 455, 226, 228, 458, 459, 460, 230, 231, 462, 232, 463, 464, 233, 469, 471 }, order { single, single, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, single, single, double, double, double, single, single, double, double, double, double, double, single, single, double, double, single, single, double, double, single, single, double, double, double, single, single, double, double, double, single, single, double, 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, double, 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, 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, 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, double, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, single } }, stereo { tetrahedral { center 88, above 89, top 92, bottom 99, below 235, parity any, type tetrahedral }, tetrahedral { center 89, above 46, top 88, bottom 95, below 236, parity any, type tetrahedral }, tetrahedral { center 90, above 45, top 93, bottom 110, below 237, parity any, type tetrahedral }, tetrahedral { center 91, above 47, top 94, bottom 103, below 238, parity any, type tetrahedral }, tetrahedral { center 98, above 48, top 101, bottom 116, below 247, parity any, type tetrahedral }, tetrahedral { center 100, above 51, top 108, bottom 125, below 253, parity any, type tetrahedral }, tetrahedral { center 102, above 50, top 109, bottom 131, below 256, parity any, type tetrahedral }, tetrahedral { center 104, above 49, top 111, bottom 134, below 257, parity any, type tetrahedral }, tetrahedral { center 105, above 54, top 119, bottom 120, below 258, parity any, type tetrahedral }, tetrahedral { center 106, above 52, top 107, bottom 135, below 259, parity any, type tetrahedral }, tetrahedral { center 112, above 59, top 122, bottom 132, below 270, parity any, type tetrahedral }, tetrahedral { center 114, above 56, top 115, bottom 144, below 274, parity any, type tetrahedral }, tetrahedral { center 118, above 53, top 137, bottom 139, below 276, parity any, type tetrahedral }, tetrahedral { center 133, above 57, top 145, bottom 154, below 304, parity any, type tetrahedral }, tetrahedral { center 138, above 58, top 150, bottom 158, below 308, parity any, type tetrahedral }, tetrahedral { center 146, above 61, top 151, bottom 161, below 327, parity any, type tetrahedral }, tetrahedral { center 147, above 55, top 165, bottom 170, below 328, parity any, type tetrahedral }, tetrahedral { center 156, above 60, top 166, bottom 168, below 347, parity any, type tetrahedral }, tetrahedral { center 157, above 62, top 159, bottom 171, below 348, parity any, type tetrahedral }, tetrahedral { center 161, above 17, top 146, bottom 173, below 349, parity any, type tetrahedral }, tetrahedral { center 169, above 68, top 172, bottom 178, below 366, parity any, type tetrahedral }, tetrahedral { center 187, above 72, top 188, bottom 189, below 391, parity any, type tetrahedral }, tetrahedral { center 190, above 80, top 191, bottom 199, below 402, parity any, type tetrahedral }, tetrahedral { center 194, above 77, top 197, bottom 206, below 408, parity any, type tetrahedral }, tetrahedral { center 195, above 76, top 200, bottom 202, below 409, parity any, type tetrahedral }, tetrahedral { center 196, above 79, top 201, bottom 203, below 410, parity any, type tetrahedral }, tetrahedral { center 201, above 30, top 196, bottom 214, below 421, parity any, type tetrahedral }, tetrahedral { center 213, above 82, top 212, bottom 218, below 436, parity any, type tetrahedral }, tetrahedral { center 219, above 83, top 220, bottom 224, below 450, parity any, type tetrahedral }, tetrahedral { center 226, above 84, top 225, bottom 228, below 458, parity any, type tetrahedral }, tetrahedral { center 230, above 85, top 229, bottom 231, below 462, parity any, 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, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471 }, conformers { { x { { 118626, 10, -4 }, { 105991, 10, -4 }, { 78671, 10, -4 }, { 78671, 10, -4 }, { 133312, 10, -4 }, { 5135, 10, -3 }, { 105991, 10, -4 }, { 200587, 10, -4 }, { 227908, 10, -4 }, { 173267, 10, -4 }, { 63985, 10, -4 }, { 187953, 10, -4 }, { 215273, 10, -4 }, { 133312, 10, -4 }, { 160632, 10, -4 }, { 133312, 10, -4 }, { 133312, 10, -4 }, { 91305, 10, -4 }, { 145946, 10, -4 }, { 118626, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 160632, 10, -4 }, { 151972, 10, -4 }, { 4269, 10, -3 }, { 99965, 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-87, 10, -2 }, { 6, 10, -2 }, { -318, 10, -2 }, { -75, 10, -2 }, { -418, 10, -2 }, { -1137, 10, -2 }, { -1025, 10, -2 }, { -237, 10, -2 }, { 63, 10, -2 }, { 156, 10, -2 }, { 69769, 10, -4 }, { 675, 10, -2 }, { 59031, 10, -4 }, { -119523, 10, -4 }, { -126426, 10, -4 }, { -1025, 10, -2 }, { 1406, 10, -2 }, { -894, 10, -2 }, { -437, 10, -2 }, { -1137, 10, -2 }, { 156, 10, -2 }, { -237, 10, -2 }, { 6, 10, -2 }, { -19774, 10, -4 }, { -26677, 10, -4 }, { -1137, 10, -2 }, { -95969, 10, -4 }, { -875, 10, -2 }, { -85231, 10, -4 }, { -85231, 10, -4 }, { -875, 10, -2 }, { -95969, 10, -4 }, { -1137, 10, -2 }, { -85231, 10, -4 }, { -875, 10, -2 }, { -95969, 10, -4 }, { -687, 10, -2 }, { -687, 10, -2 }, { -1025, 10, -2 }, { -1144, 10, -2 }, { -1387, 10, -2 }, { -937, 10, -2 }, { -1206, 10, -2 }, { -1268, 10, -2 }, { -1206, 10, -2 }, { 6, 10, -2 }, { -1025, 10, -2 }, { -1225, 10, -2 }, { -1468, 10, -2 }, { -1387, 10, -2 }, { -89774, 10, -4 }, { -96677, 10, -4 }, { -1137, 10, -2 }, { -75, 10, -2 }, { -1137, 10, -2 }, { -119523, 10, -4 }, { -126426, 10, -4 }, { -1025, 10, -2 }, { -1025, 10, -2 }, { -96677, 10, -4 }, { -89774, 10, -4 }, { -775, 10, -2 }, { -1318, 10, -2 }, { -1168, 10, -2 }, { -1075, 10, -2 }, { -100732, 10, -4 }, { -87884, 10, -4 }, { -72912, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, aromatic }, aid1 { 86, 86, 87, 87, 88, 89, 90, 91, 98, 100, 102, 104, 105, 106, 112, 114, 118, 133, 138, 146, 147, 156, 157, 160, 160, 161, 169, 175, 176, 182, 183, 185, 185, 187, 190, 192, 193, 194, 195, 196, 201, 204, 205, 211, 211, 213, 216, 217, 219, 221, 222, 226, 230, 232 }, aid2 { 232, 234, 233, 234, 99, 95, 93, 94, 101, 108, 109, 111, 119, 107, 122, 144, 139, 154, 150, 151, 165, 166, 171, 175, 176, 17, 178, 182, 183, 184, 184, 192, 193, 189, 191, 204, 205, 206, 200, 203, 30, 210, 210, 216, 217, 218, 221, 222, 224, 223, 223, 228, 85, 233 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 758, 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 51 }, { 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 115 }, { 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 '00000371F07FFE004000000000000000000000000001600000003060 C000000000000001D400001E04100800000D3CE5DE06BF9E96C99208A80335F77C0002802DB132 B009D981BE78888A7E3EE2D9339470002EF613D8D827BFCBA08E20000000000000004000000000 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 "4-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[6- amino-2-[[2-[2-[[2-[[5-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2 -[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydro xy-propanoyl]amino]-3-carboxy-propanoyl]amino]propanoylamino]-3-methyl-butanoy l]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-carboxy-propano yl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy- butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guani dino-pentanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-b utanoyl]amino]propanoylamino]-3-methyl-butanoyl]amino]hexanoyl]amino]hexanoyl] amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-but anoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pen tanoyl]amino]-4-oxo-butanoic 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 "4-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[6- amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[ 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-3- hydroxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-1-oxopropyl]amino]-3-m ethyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino ]-3-carboxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxo propyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino] -4-methyl-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxohexyl]a mino]-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amin o]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-(4-hydroxy phenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3 -hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]a mino]-4-oxobutanoic 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 "4-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[6- amino-2-[[2-[2-[[2-[[5-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2 -[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]- 3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbut anoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropan oyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxyb utanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-ca rbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsul fanylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]hexa noyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxo butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpen tanoyl]amino]-4-oxobutanoic 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 "4-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[6- amino-2-[[2-[2-[[2-[[5-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2 -[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydro xypropanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]a mino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]ami no]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl ]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimi damidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbu tanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]am ino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoy l]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl] amino]-4-oxobutanoic 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 "4-azanyl-2-[[2-[[2-[[2-[[4-azanyl-2-[[2-[[2-[[6-azanyl-2-[ [6-azanyl-2-[[2-[2-[[2-[[5-azanyl-2-[[6-azanyl-2-[[2-[[2-[[2-[[2-[[2-[[4-azany l-2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-azanyl-3-(1H-imidazol-4-yl)propanoyl]amino] -3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propano ylamino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoy l]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]a mino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-carbami midamido-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-carbamimidamido-pentanoy l]amino]hexanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-buta noyl]amino]propanoylamino]-3-methyl-butanoyl]amino]hexanoyl]amino]hexanoyl]ami no]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylid ene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-me thyl-pentanoyl]amino]-4-oxidanylidene-butanoic 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 "4-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[6- amino-2-[[2-[2-[[2-[[5-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2 -[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydro xy-propanoyl]amino]-3-carboxy-propanoyl]amino]propanoylamino]-3-methyl-butanoy l]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-carboxy-propano yl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy -butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guan idino-pentanoyl]amino]hexanoyl]amino]-5-keto-pentanoyl]amino]-4-(methylthio)bu tanoyl]amino]propanoylamino]-3-methyl-butanoyl]amino]hexanoyl]amino]hexanoyl]a mino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-but anoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pen tanoyl]amino]-4-keto-butyric 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/C147H237N43O43S/c1-18-75(12)115(142(229)180-96(56 -72(6)7)131(218)183-104(145(232)233)63-110(155)200)188-139(226)106(68-192)185- 134(221)101(62-109(154)199)177-130(217)95(55-71(4)5)174-132(219)97(58-81-37-41 -84(195)42-38-81)175-125(212)88(33-23-26-49-149)167-123(210)89(34-24-27-50-150 )171-140(227)113(73(8)9)186-118(205)76(13)164-121(208)93(47-53-234-17)170-127( 214)92(45-46-107(152)197)169-122(209)87(32-22-25-48-148)166-124(211)90(35-28-5 1-161-146(156)157)168-129(216)94(54-70(2)3)173-126(213)91(36-29-52-162-147(158 )159)172-143(230)116(78(15)193)189-136(223)98(59-82-39-43-85(196)44-40-82)176- 133(220)100(61-108(153)198)178-135(222)103(65-112(203)204)182-144(231)117(79(1 6)194)190-137(224)99(57-80-30-20-19-21-31-80)181-141(228)114(74(10)11)187-119( 206)77(14)165-128(215)102(64-111(201)202)179-138(225)105(67-191)184-120(207)86 (151)60-83-66-160-69-163-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,191-196 H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154, 199)(H2,155,200)(H,160,163)(H,164,208)(H,165,215)(H,166,211)(H,167,210)(H,168, 216)(H,169,209)(H,170,214)(H,171,227)(H,172,230)(H,173,213)(H,174,219)(H,175,2 12)(H,176,220)(H,177,217)(H,178,222)(H,179,225)(H,180,229)(H,181,228)(H,182,23 1)(H,183,218)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,226)(H,189,223 )(H,190,224)(H,201,202)(H,203,204)(H,232,233)(H4,156,157,161)(H4,158,159,162)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VBUWHHLIZKOSMS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -159, 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 "3325.7434694" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C147H237N43O43S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3326.8" }, { 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)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)N C(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC CCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O) C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C( C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(= O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CNC=N4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)N C(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC CCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O) C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C( C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(= O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CNC=N4)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 { 147, 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 "3324.7401145" } }, count { heavy-atom 234, atom-chiral 31, atom-chiral-def 0, atom-chiral-undef 31, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }