PC-Compounds ::= { { id { id cid 16133816 }, 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, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562 }, element { s, 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, 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, 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, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 18, 19, 20, 21, 22, 22, 23, 24, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 34, 34, 35, 36, 37, 37, 38, 39, 39, 40, 41, 42, 43, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 55, 56, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 110, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 115, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 122, 122, 122, 124, 124, 125, 126, 127, 127, 128, 128, 128, 129, 130, 130, 131, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 137, 138, 138, 138, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 145, 145, 146, 146, 146, 147, 147, 147, 149, 149, 149, 151, 151, 151, 152, 152, 152, 153, 154, 154, 155, 155, 155, 156, 156, 158, 158, 159, 159, 160, 160, 160, 162, 162, 162, 163, 163, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168, 168, 169, 169, 170, 170, 171, 171, 172, 173, 173, 175, 176, 176, 176, 178, 178, 178, 179, 179, 179, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 184, 184, 184, 186, 186, 186, 187, 187, 187, 189, 189, 189, 190, 190, 190, 191, 191, 191, 193, 194, 194, 196, 196, 196, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200, 201, 201, 203, 204, 204, 205, 205, 206, 206, 206, 207, 207, 207, 209, 209, 210, 210, 211, 211, 212, 212, 212, 214, 214, 214, 215, 215, 215, 216, 216, 216, 218, 218, 218, 219, 219, 220, 220, 221, 221, 221, 222, 222, 222, 223, 223, 223, 224, 225, 225, 225, 228, 228, 228, 229, 229, 229, 230, 230, 230, 231, 231, 231, 232, 232, 232, 234, 234, 234, 235, 235, 235, 237, 237, 237, 238, 238, 240, 240, 240, 242, 242, 243, 243, 244, 244, 244, 245, 246, 246, 247, 247, 248, 248, 248, 249, 249, 251, 251, 252, 252, 252, 253, 253, 253, 254, 254, 254, 255, 255, 255, 256, 256, 256, 257, 257, 257, 258, 258, 258, 260, 260, 260, 262, 262, 262, 264, 264, 264, 266, 266, 267, 267, 267, 269, 269, 269, 270, 270, 270, 271, 271, 273, 273, 274, 274, 276, 276, 277, 277, 278, 278, 279, 279, 281, 281, 281 }, aid2 { 114, 306, 133, 333, 204, 459, 242, 520, 251, 545, 271, 281, 273, 557, 109, 110, 115, 116, 123, 125, 137, 139, 144, 148, 150, 357, 150, 153, 157, 158, 371, 161, 172, 174, 180, 427, 177, 185, 188, 192, 193, 195, 202, 208, 464, 203, 208, 209, 472, 213, 217, 490, 217, 226, 227, 233, 503, 233, 236, 239, 241, 245, 250, 259, 261, 263, 265, 268, 272, 554, 272, 280, 562, 105, 108, 110, 109, 112, 290, 111, 115, 295, 116, 119, 301, 117, 125, 303, 126, 129, 313, 123, 131, 314, 127, 137, 322, 132, 329, 330, 139, 142, 334, 140, 144, 335, 145, 153, 347, 148, 152, 348, 154, 161, 360, 157, 165, 362, 156, 363, 364, 160, 172, 370, 169, 185, 389, 174, 178, 392, 177, 181, 397, 173, 193, 398, 183, 188, 403, 184, 203, 412, 195, 198, 426, 194, 202, 428, 192, 206, 429, 205, 444, 445, 213, 223, 458, 214, 226, 456, 227, 230, 473, 216, 245, 478, 228, 236, 479, 239, 244, 492, 241, 253, 500, 238, 504, 505, 248, 250, 506, 243, 516, 517, 249, 261, 519, 256, 259, 523, 246, 275, 524, 252, 263, 525, 247, 529, 530, 255, 268, 531, 264, 265, 534, 274, 552, 553, 275, 555, 556, 275, 558, 106, 109, 282, 107, 283, 284, 108, 285, 286, 287, 288, 111, 113, 289, 114, 116, 291, 292, 293, 294, 296, 297, 117, 118, 298, 121, 299, 300, 120, 123, 302, 122, 304, 305, 124, 126, 128, 307, 308, 129, 130, 127, 309, 133, 310, 132, 311, 312, 134, 135, 315, 138, 139, 316, 317, 318, 319, 320, 136, 321, 136, 323, 324, 140, 325, 326, 327, 141, 328, 143, 331, 332, 147, 148, 336, 150, 337, 338, 145, 146, 339, 149, 340, 341, 342, 343, 344, 151, 345, 346, 156, 349, 350, 155, 157, 351, 154, 158, 352, 159, 353, 354, 355, 356, 358, 359, 163, 164, 161, 162, 361, 166, 167, 365, 170, 366, 171, 367, 174, 368, 369, 372, 373, 374, 375, 376, 377, 169, 176, 179, 378, 177, 379, 175, 380, 175, 381, 173, 180, 382, 383, 187, 384, 385, 182, 192, 390, 386, 387, 388, 191, 391, 188, 190, 393, 196, 197, 395, 186, 195, 394, 185, 189, 396, 199, 200, 399, 400, 401, 402, 201, 404, 405, 208, 406, 407, 408, 409, 410, 194, 204, 411, 413, 414, 415, 416, 417, 418, 202, 207, 419, 420, 421, 422, 423, 424, 425, 210, 211, 205, 431, 432, 209, 430, 212, 213, 433, 217, 434, 435, 218, 436, 219, 437, 220, 438, 233, 439, 440, 215, 227, 441, 221, 442, 443, 222, 226, 446, 447, 448, 449, 224, 450, 224, 451, 229, 452, 453, 225, 454, 455, 232, 241, 457, 460, 234, 461, 462, 231, 239, 463, 238, 465, 466, 236, 242, 467, 235, 468, 469, 237, 470, 471, 243, 474, 475, 240, 476, 477, 246, 482, 483, 480, 481, 247, 484, 485, 486, 487, 488, 489, 250, 251, 491, 249, 493, 494, 495, 496, 254, 259, 497, 498, 499, 501, 502, 257, 265, 507, 263, 510, 511, 266, 508, 509, 261, 262, 512, 258, 272, 513, 260, 514, 515, 269, 270, 518, 267, 521, 522, 271, 526, 527, 268, 273, 528, 276, 277, 274, 532, 533, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 546, 547, 278, 548, 279, 549, 280, 550, 280, 551, 559, 560, 561 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, single, single, double, double, double, double, double, double, double, single, single, double, double, single, single, double, single, single, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, double, 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, 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, double, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 105, above 58, top 106, bottom 109, below 282, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 60, top 113, bottom 110, below 289, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 59, top 114, bottom 116, below 291, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 62, top 118, bottom 115, below 298, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 61, top 120, bottom 123, below 302, parity clockwise, type tetrahedral }, tetrahedral { center 127, above 65, top 133, bottom 125, below 310, parity counterclockwise, type tetrahedral }, tetrahedral { center 131, above 64, top 138, bottom 139, below 316, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 68, top 141, bottom 137, below 328, parity counterclockwise, type tetrahedral }, tetrahedral { center 142, above 67, top 147, bottom 148, below 336, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 69, top 146, bottom 144, below 339, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 70, top 155, bottom 157, below 351, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 71, top 158, bottom 153, below 352, parity counterclockwise, type tetrahedral }, tetrahedral { center 160, above 74, top 162, bottom 161, below 361, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 169, top 179, bottom 176, below 378, parity counterclockwise, type tetrahedral }, tetrahedral { center 169, above 75, top 168, bottom 177, below 379, parity clockwise, type tetrahedral }, tetrahedral { center 173, above 78, top 180, bottom 172, below 382, parity counterclockwise, type tetrahedral }, tetrahedral { center 178, above 76, top 182, bottom 192, below 390, parity clockwise, type tetrahedral }, tetrahedral { center 180, above 26, top 173, bottom 191, below 391, parity clockwise, type tetrahedral }, tetrahedral { center 181, above 77, top 190, bottom 188, below 393, parity counterclockwise, type tetrahedral }, tetrahedral { center 183, above 79, top 186, bottom 195, below 394, parity clockwise, type tetrahedral }, tetrahedral { center 184, above 80, top 189, bottom 185, below 396, parity counterclockwise, type tetrahedral }, tetrahedral { center 194, above 82, top 204, bottom 193, below 411, parity counterclockwise, type tetrahedral }, tetrahedral { center 198, above 81, top 207, bottom 202, below 419, parity counterclockwise, type tetrahedral }, tetrahedral { center 205, above 84, top 209, bottom 203, below 430, parity counterclockwise, type tetrahedral }, tetrahedral { center 206, above 83, top 212, bottom 213, below 433, parity clockwise, type tetrahedral }, tetrahedral { center 209, above 37, top 205, bottom 218, below 436, parity clockwise, type tetrahedral }, tetrahedral { center 214, above 86, top 215, bottom 227, below 441, parity clockwise, type tetrahedral }, tetrahedral { center 216, above 88, top 222, bottom 226, below 446, parity clockwise, type tetrahedral }, tetrahedral { center 223, above 85, top 232, bottom 241, below 457, parity clockwise, type tetrahedral }, tetrahedral { center 228, above 89, top 231, bottom 239, below 463, parity clockwise, type tetrahedral }, tetrahedral { center 230, above 87, top 242, bottom 236, below 467, parity counterclockwise, type tetrahedral }, tetrahedral { center 244, above 90, top 251, bottom 250, below 491, parity counterclockwise, type tetrahedral }, tetrahedral { center 248, above 93, top 254, bottom 259, below 497, parity clockwise, type tetrahedral }, tetrahedral { center 252, above 98, top 257, bottom 265, below 507, parity clockwise, type tetrahedral }, tetrahedral { center 255, above 100, top 262, bottom 261, below 512, parity counterclockwise, type tetrahedral }, tetrahedral { center 256, above 96, top 258, bottom 272, below 513, parity clockwise, type tetrahedral }, tetrahedral { center 264, above 101, top 273, bottom 268, below 528, 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, 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-4 }, { 14954, 10, -3 }, { 197887, 10, -4 }, { 20479, 10, -3 }, { 242637, 10, -4 }, { 24954, 10, -3 }, { 257888, 10, -4 }, { 26479, 10, -3 }, { -155999, 10, -4 }, { 236814, 10, -4 }, { 225614, 10, -4 }, { 127887, 10, -4 }, { 13479, 10, -3 }, { 20454, 10, -3 }, { 197637, 10, -4 }, { 225614, 10, -4 }, { 168463, 10, -4 }, { 168463, 10, -4 }, { 155614, 10, -4 }, { 242637, 10, -4 }, { 24954, 10, -3 }, { 176814, 10, -4 }, { 200614, 10, -4 }, { 209914, 10, -4 }, { 236814, 10, -4 }, { 155614, 10, -4 }, { 212887, 10, -4 }, { 21979, 10, -3 }, { 168463, 10, -4 }, { 168463, 10, -4 }, { 155614, 10, -4 }, { 236814, 10, -4 }, { 14979, 10, -3 }, { 142887, 10, -4 }, { 276814, 10, -4 }, { 276814, 10, -4 }, { 249914, 10, -4 }, { 155614, 10, -4 }, { 254914, 10, -4 }, { 142637, 10, -4 }, { 14954, 10, -3 }, { 225614, 10, -4 }, { 122514, 10, -4 }, { 166814, 10, -4 }, { 14979, 10, -3 }, { 142887, 10, -4 }, { 166814, 10, -4 }, { 185614, 10, -4 }, { 185614, 10, -4 }, { 166814, 10, -4 }, { 13479, 10, -3 }, { 127887, 10, -4 }, { 155614, 10, -4 }, { 254083, 10, -4 }, { 251814, 10, -4 }, { 243344, 10, -4 }, { 243344, 10, -4 }, { 251814, 10, -4 }, { 254083, 10, -4 }, { 142637, 10, -4 }, { 14954, 10, -3 }, { 17954, 10, -3 }, { 172637, 10, -4 }, { 254914, 10, -4 }, { 127637, 10, -4 }, { 13454, 10, -3 }, { 200614, 10, -4 }, { 224914, 10, -4 }, { 192514, 10, -4 }, { 216814, 10, -4 }, { 115614, 10, -4 }, { 115614, 10, -4 }, { 230614, 10, -4 }, { 123866, 10, -4 }, { 116964, 10, -4 }, { 184914, 10, -4 }, { 140924, 10, -4 }, { 123344, 10, -4 }, { 125614, 10, -4 }, { 134083, 10, -4 }, { 201814, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 63, 63, 105, 111, 112, 117, 119, 121, 121, 124, 124, 127, 129, 130, 131, 134, 135, 140, 142, 145, 152, 154, 159, 159, 160, 163, 164, 168, 169, 170, 171, 173, 178, 180, 181, 183, 184, 194, 198, 201, 201, 205, 206, 209, 210, 211, 214, 216, 219, 220, 223, 228, 230, 244, 248, 252, 255, 256, 264, 266, 266, 276, 277, 278, 279 }, aid2 { 126, 129, 109, 60, 59, 62, 61, 124, 126, 129, 130, 65, 134, 135, 64, 136, 136, 68, 67, 69, 70, 71, 163, 164, 74, 170, 171, 179, 75, 175, 175, 78, 76, 26, 77, 79, 80, 82, 81, 210, 211, 84, 83, 37, 219, 220, 86, 88, 224, 224, 85, 89, 87, 90, 93, 98, 100, 96, 101, 276, 277, 278, 279, 280, 280 } } } } } }, 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 { 934, 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 65 }, { 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 61 }, { 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 136 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003060 C180000000005801F400001E04100800000D3CE5DE06BFCEF3C9920CA80335F77C00828020B122 3009D9A1BE6C988A76FEE299B394700866F613D8D807BFDFE28EA0000000000200004000000000 040000000000000000'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 "(4S)-5-[[(1R)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1R)-2-[[(1S)- 5-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S) -5-amino-1-[[(1R)-2-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1R)-2-[[ (1S)-5-amino-1-[[(1R)-2-[[(1S)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-1-[(4 -hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbam oyl]pentyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pentyl]carbamoyl]pen tyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulf anylmethyl)ethyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-bu tyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-o xo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-meth yl-2-oxo-ethyl]carbamoyl]pentyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl ]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-et hyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[ (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[ (2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-p entanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-carboxy- propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methy l-butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2R)-1-[[(2S) -6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S )-6-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[ [(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(4- hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-ox ohexan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1 -oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]- 3-mercapto-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5- carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-me thyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] -1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-merc apto-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxopropan-2-yl]amino ]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino] -4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[ [(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-o xo-3-phenylpropyl]amino]-3-methyl-1-oxopentyl]amino]-3-carboxy-1-oxopropyl]ami no]-3-methyl-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-3-mercapto-1-oxopr opyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1 -oxopropyl]amino]-1-oxohexyl]amino]-5-oxopentanoic 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 "(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S )-1-[(2S)-2-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[( 2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S) -1-[[2-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-6-amino-1-[ [(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3 -(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]- 1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amin o]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]a mino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]ami no]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino ]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl] amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]- 1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino] -3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl] amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S, 3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[ [(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hyd roxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-carbox ypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanyl propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypro panoyl]amino]hexanoyl]amino]-5-oxopentanoic 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 "(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)- 6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S) -6-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[ (2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(4-h ydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo hexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1- oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino] -1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5 -carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-m ethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino ]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo -3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-(1 H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[( 2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)- 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylprop anoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutano yl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutano yl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-o xopentanoic 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 "(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)- 6-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S )-6-azanyl-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2R)- 1-[[(2S)-6-azanyl-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-methyl-1-ox idanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1- oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]- 1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino ]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methylsulfa nyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]a mino]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-carbami midamido-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)b utan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-et hyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan- 2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amin o]-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidany lidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino] -1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[ (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[ (2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl -pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl ]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino] -3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amin o]hexanoyl]amino]-5-oxidanylidene-pentanoic 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 "(4S)-5-[[(1R)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1R)-2-[[(1S)- 5-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S) -5-amino-1-[[(1R)-2-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1R)-2-[[ (1S)-5-amino-1-[[(1R)-2-[[(1S)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-1-(4- hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]pe ntyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]pentyl]carbamoyl]pentyl]a mino]-2-keto-ethyl]carbamoyl]-3-(methylthio)propyl]amino]-2-keto-1-(mercaptome thyl)ethyl]carbamoyl]pentyl]amino]-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]a mino]-1-(carboxymethyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto- ethyl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto- 1-methyl-ethyl]carbamoyl]pentyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoy l]pyrrolidino]-2-keto-1-methyl-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-eth yl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[ (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[ (2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-p entanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-carboxy- propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methy l-butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-keto-valeric 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/C177H281N47O50S7/c1-17-92(10)141(222-159(256)116( 71-99-42-22-19-23-43-99)207-169(266)136(184)96(14)226)173(270)210-120(76-135(2 38)239)160(257)219-138(89(4)5)171(268)209-119(75-134(236)237)157(254)216-127(8 7-280)167(264)223-142(97(15)227)174(271)220-139(90(6)7)172(269)211-121(81-225) 161(258)199-109(49-29-35-64-181)151(248)202-112(58-59-132(232)233)154(251)215- 125(85-278)166(263)206-117(73-101-77-188-104-45-25-24-44-103(101)104)155(252)1 94-95(13)175(272)224-68-39-53-128(224)168(265)217-126(86-279)164(261)200-108(4 8-28-34-63-180)148(245)193-93(11)143(240)192-94(12)144(241)204-114(70-98-40-20 -18-21-41-98)147(244)191-80-131(231)218-137(88(2)3)170(267)208-118(74-133(234) 235)156(253)197-105(52-38-67-187-177(185)186)145(242)189-78-129(229)196-107(47 -27-33-62-179)150(247)212-123(83-276)163(260)203-113(60-69-281-16)146(243)190- 79-130(230)195-106(46-26-32-61-178)149(246)198-110(50-30-36-65-182)152(249)213 -122(82-275)162(259)201-111(51-31-37-66-183)153(250)214-124(84-277)165(262)205 -115(72-100-54-56-102(228)57-55-100)158(255)221-140(91(8)9)176(273)274/h18-25, 40-45,54-57,77,88-97,105-128,136-142,188,225-228,275-280H,17,26-39,46-53,58-76 ,78-87,178-184H2,1-16H3,(H,189,242)(H,190,243)(H,191,244)(H,192,240)(H,193,245 )(H,194,252)(H,195,230)(H,196,229)(H,197,253)(H,198,246)(H,199,258)(H,200,261) (H,201,259)(H,202,248)(H,203,260)(H,204,241)(H,205,262)(H,206,263)(H,207,266)( H,208,267)(H,209,268)(H,210,270)(H,211,269)(H,212,247)(H,213,249)(H,214,250)(H ,215,251)(H,216,254)(H,217,265)(H,218,231)(H,219,257)(H,220,271)(H,221,255)(H, 222,256)(H,223,264)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,273,274)(H4, 185,186,187)/t92-,93-,94-,95-,96+,97+,105-,106-,107-,108-,109-,110-,111-,112-, 113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128 -,136-,137-,138-,139-,140-,141-,142-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IYKSHBADGOZWIF-UTPLJIOFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -183, 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 "4089.8968962" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C177H281N47O50S7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4092" }, { 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(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O )NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C (=O)NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)N3CCCC3C(=O)NC(CS)C(=O)NC( CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC (=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCSC)C(=O)NCC (=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CC5=CC= C(C=C5)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)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](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C (=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C )C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O )N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CS)C(= O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N [C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O) N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H]( CC5=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H] ([C@@H](C)O)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 { 16, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4088.8935413" } }, count { heavy-atom 281, atom-chiral 37, atom-chiral-def 37, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }