PC-Compounds ::= { { id { id cid 56842206 }, 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, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 677, 678, 679, 680 }, 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, 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, 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, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 9, 10, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 32, 33, 34, 35, 35, 36, 37, 38, 39, 39, 40, 41, 42, 43, 44, 45, 46, 47, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 56, 57, 57, 58, 59, 60, 61, 61, 62, 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, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 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, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 130, 130, 130, 131, 131, 131, 133, 133, 134, 135, 135, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 145, 145, 145, 146, 146, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 153, 153, 154, 154, 154, 155, 155, 155, 157, 157, 157, 158, 158, 158, 159, 159, 159, 162, 163, 163, 164, 164, 164, 165, 165, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 170, 170, 171, 174, 174, 175, 175, 176, 176, 178, 178, 178, 179, 179, 179, 180, 180, 181, 181, 182, 182, 182, 183, 184, 184, 184, 186, 186, 186, 187, 187, 187, 188, 189, 189, 189, 190, 190, 191, 191, 193, 193, 193, 194, 194, 195, 196, 196, 196, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200, 201, 201, 201, 203, 203, 203, 205, 205, 206, 206, 206, 208, 208, 208, 209, 209, 209, 210, 210, 210, 211, 212, 212, 212, 213, 213, 213, 214, 214, 217, 217, 217, 218, 218, 218, 219, 219, 219, 222, 222, 222, 224, 224, 225, 225, 225, 226, 226, 226, 227, 227, 227, 228, 228, 229, 229, 230, 230, 230, 231, 231, 231, 232, 233, 233, 234, 234, 235, 235, 236, 237, 237, 238, 238, 238, 239, 240, 240, 241, 241, 241, 242, 242, 243, 244, 244, 245, 245, 245, 246, 246, 247, 247, 248, 248, 248, 249, 249, 249, 250, 250, 251, 251, 253, 254, 254, 255, 256, 256, 257, 257, 257, 258, 258, 258, 259, 260, 260, 261, 261, 261, 262, 262, 262, 264, 265, 265, 266, 266, 266, 266, 267, 267, 268, 268, 269, 269, 269, 270, 270, 270, 271, 271, 271, 272, 272, 272, 273, 273, 273, 274, 274, 274, 275, 275, 275, 276, 276, 276, 277, 277, 277, 279, 279, 279, 280, 280, 280, 282, 282, 282, 284, 284, 284, 285, 285, 285, 287, 287, 287, 290, 290, 290, 291, 291, 291, 292, 292, 292, 293, 293, 293, 294, 294, 294, 295, 295, 295, 296, 296, 296, 297, 297, 297, 298, 298, 300, 300, 300, 302, 304, 304, 305, 305, 305, 306, 306, 306, 308, 308, 308, 309, 309, 309, 311, 311, 311, 312, 312, 312, 313, 313, 313, 314, 314, 314, 315, 315, 315, 316, 316, 316, 317, 317, 317, 319, 319, 321, 321, 321, 323, 323, 324, 324, 324, 325, 325, 325, 326, 326, 328, 328, 328, 329, 329, 329, 330, 332, 332, 334, 334, 334, 335, 335, 335 }, aid2 { 323, 335, 132, 134, 136, 143, 144, 151, 152, 160, 404, 160, 161, 162, 170, 421, 171, 173, 185, 188, 192, 195, 205, 481, 202, 204, 207, 215, 489, 211, 215, 220, 221, 509, 221, 223, 232, 237, 520, 239, 243, 252, 539, 253, 255, 259, 263, 578, 263, 264, 278, 281, 283, 286, 288, 298, 648, 289, 299, 301, 302, 303, 307, 319, 669, 318, 320, 326, 676, 322, 327, 330, 331, 680, 331, 333, 127, 131, 132, 125, 129, 134, 136, 139, 353, 135, 143, 355, 144, 148, 368, 146, 151, 375, 147, 156, 378, 152, 157, 382, 153, 162, 386, 156, 395, 396, 156, 398, 161, 168, 399, 163, 172, 405, 165, 171, 407, 166, 177, 408, 173, 178, 414, 172, 416, 417, 174, 188, 422, 172, 425, 177, 430, 431, 184, 190, 195, 177, 440, 185, 193, 442, 191, 204, 451, 192, 199, 452, 194, 216, 459, 197, 211, 463, 203, 207, 464, 202, 213, 471, 214, 223, 485, 216, 487, 488, 216, 490, 220, 498, 499, 222, 232, 500, 233, 239, 515, 240, 243, 523, 244, 253, 528, 254, 255, 540, 256, 259, 544, 260, 264, 550, 265, 278, 567, 267, 288, 576, 269, 289, 579, 273, 283, 580, 268, 310, 582, 281, 282, 581, 272, 302, 588, 286, 297, 611, 287, 303, 613, 284, 307, 614, 301, 317, 631, 300, 318, 634, 308, 320, 640, 299, 643, 644, 309, 330, 645, 304, 649, 650, 310, 662, 663, 310, 665, 327, 329, 666, 322, 670, 671, 332, 333, 672, 126, 132, 336, 128, 337, 338, 130, 136, 339, 129, 340, 341, 342, 343, 133, 344, 345, 133, 346, 347, 348, 349, 135, 137, 350, 138, 351, 352, 141, 142, 354, 140, 144, 356, 145, 357, 358, 359, 360, 361, 362, 363, 364, 146, 147, 365, 366, 149, 367, 369, 370, 150, 152, 371, 372, 373, 374, 154, 376, 377, 153, 155, 379, 160, 380, 381, 158, 383, 384, 159, 161, 385, 163, 387, 388, 164, 389, 390, 165, 391, 392, 166, 393, 394, 167, 397, 400, 401, 169, 402, 403, 170, 173, 406, 175, 176, 409, 410, 174, 179, 411, 180, 412, 181, 413, 182, 185, 415, 418, 419, 420, 183, 423, 183, 424, 187, 426, 427, 428, 186, 192, 429, 189, 432, 433, 194, 436, 437, 191, 190, 434, 435, 438, 439, 196, 441, 198, 202, 443, 444, 445, 197, 201, 446, 447, 206, 448, 200, 449, 450, 205, 207, 453, 208, 209, 454, 215, 455, 456, 204, 210, 457, 212, 458, 460, 461, 462, 465, 466, 467, 468, 469, 470, 220, 472, 473, 214, 474, 475, 476, 217, 221, 477, 218, 478, 219, 479, 480, 224, 482, 483, 226, 227, 484, 223, 225, 486, 228, 229, 230, 231, 491, 492, 493, 494, 495, 496, 497, 234, 501, 235, 502, 503, 504, 505, 506, 507, 508, 233, 237, 510, 236, 511, 236, 512, 513, 238, 514, 516, 517, 518, 240, 241, 519, 242, 521, 522, 246, 247, 244, 245, 524, 248, 249, 525, 250, 526, 251, 527, 529, 530, 531, 532, 533, 534, 252, 535, 252, 536, 254, 537, 538, 256, 257, 541, 258, 542, 543, 263, 545, 546, 260, 261, 547, 262, 548, 549, 268, 551, 552, 265, 276, 553, 267, 271, 280, 554, 281, 555, 556, 557, 270, 278, 558, 275, 559, 560, 285, 561, 562, 274, 283, 563, 277, 286, 564, 279, 565, 566, 291, 292, 568, 299, 569, 570, 293, 294, 571, 295, 296, 572, 573, 574, 575, 290, 301, 577, 289, 298, 583, 584, 585, 586, 288, 306, 587, 305, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 303, 313, 609, 316, 610, 307, 311, 612, 304, 315, 615, 322, 616, 617, 618, 619, 620, 318, 319, 621, 312, 320, 622, 321, 625, 626, 314, 623, 624, 627, 628, 629, 324, 325, 630, 323, 632, 633, 635, 636, 637, 326, 327, 638, 328, 639, 331, 641, 642, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 333, 334, 664, 332, 667, 668, 673, 674, 675, 677, 678, 679 }, order { single, single, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, single, single, double, double, double, single, single, double, double, single, single, double, double, double, single, single, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, single, single, double, double, double, single, single, 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, double, 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, 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, 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, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 125, above 65, top 126, bottom 132, below 336, parity clockwise, type tetrahedral }, tetrahedral { center 127, above 64, top 130, bottom 136, below 339, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 67, top 137, bottom 134, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 139, above 66, top 140, bottom 144, below 356, parity clockwise, type tetrahedral }, tetrahedral { center 146, above 69, top 149, bottom 143, below 367, parity counterclockwise, type tetrahedral }, tetrahedral { center 148, above 68, top 150, bottom 152, below 371, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 72, top 155, bottom 151, below 379, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 71, top 159, bottom 161, below 385, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 77, top 167, bottom 162, below 397, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 75, top 170, bottom 173, below 406, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 81, top 179, bottom 171, below 411, parity counterclockwise, type tetrahedral }, tetrahedral { center 178, above 79, top 182, bottom 185, below 415, parity clockwise, type tetrahedral }, tetrahedral { center 184, above 84, top 186, bottom 192, below 429, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 87, top 196, bottom 188, below 441, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 86, top 198, bottom 202, below 443, parity clockwise, type tetrahedral }, tetrahedral { center 197, above 90, top 206, bottom 195, below 448, parity counterclockwise, type tetrahedral }, tetrahedral { center 199, above 88, top 205, bottom 207, below 453, parity clockwise, type tetrahedral }, tetrahedral { center 203, above 91, top 210, bottom 204, below 457, parity counterclockwise, type tetrahedral }, tetrahedral { center 205, above 20, top 199, bottom 212, below 458, parity clockwise, type tetrahedral }, tetrahedral { center 213, above 92, top 217, bottom 221, below 477, parity clockwise, type tetrahedral }, tetrahedral { center 214, above 93, top 218, bottom 211, below 478, parity counterclockwise, type tetrahedral }, tetrahedral { center 222, above 97, top 225, bottom 223, below 486, parity counterclockwise, type tetrahedral }, tetrahedral { center 233, above 98, top 237, bottom 232, below 510, parity counterclockwise, type tetrahedral }, tetrahedral { center 237, above 32, top 233, bottom 238, below 514, parity clockwise, type tetrahedral }, tetrahedral { center 240, above 99, top 241, bottom 239, below 519, parity counterclockwise, type tetrahedral }, tetrahedral { center 244, above 100, top 245, bottom 243, below 524, parity counterclockwise, type tetrahedral }, tetrahedral { center 256, above 102, top 257, bottom 255, below 541, parity counterclockwise, type tetrahedral }, tetrahedral { center 260, above 103, top 261, bottom 259, below 547, parity counterclockwise, type tetrahedral }, tetrahedral { center 265, above 104, top 276, bottom 264, below 553, parity counterclockwise, type tetrahedral }, tetrahedral { center 266, above 267, top 280, bottom 271, below 554, parity counterclockwise, type tetrahedral }, tetrahedral { center 267, above 105, top 266, bottom 281, below 555, parity clockwise, type tetrahedral }, tetrahedral { center 269, above 106, top 270, bottom 278, below 558, parity clockwise, type tetrahedral }, tetrahedral { center 272, above 110, top 274, bottom 283, below 563, parity clockwise, type tetrahedral }, tetrahedral { center 273, above 107, top 277, bottom 286, below 564, parity clockwise, type tetrahedral }, tetrahedral { center 282, above 109, top 290, bottom 301, below 577, parity clockwise, type tetrahedral }, tetrahedral { center 284, above 113, top 298, bottom 289, below 583, parity counterclockwise, type tetrahedral }, tetrahedral { center 287, above 112, top 306, bottom 288, below 587, parity counterclockwise, type tetrahedral }, tetrahedral { center 297, above 111, top 313, bottom 303, below 609, parity counterclockwise, type tetrahedral }, tetrahedral { center 298, above 47, top 284, bottom 316, below 610, parity clockwise, type tetrahedral }, tetrahedral { center 300, above 115, top 311, bottom 307, below 612, parity counterclockwise, type tetrahedral }, tetrahedral { center 304, above 119, top 315, bottom 302, below 615, parity counterclockwise, type tetrahedral }, tetrahedral { center 308, above 116, top 319, bottom 318, below 621, parity counterclockwise, type tetrahedral }, tetrahedral { center 309, above 118, top 312, bottom 320, below 622, parity clockwise, type tetrahedral }, tetrahedral { center 317, above 114, top 326, bottom 327, below 638, parity clockwise, type tetrahedral }, tetrahedral { center 319, above 54, top 308, bottom 328, below 639, parity clockwise, type tetrahedral }, tetrahedral { center 329, above 122, top 334, bottom 333, below 664, 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, 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}, { -142522, 10, -4 }, { -144179, 10, -4 }, { -49826, 10, -4 }, { -7214, 10, -4 }, { 14, 10, -3 }, { -4636, 10, -4 }, { -1095, 10, -2 }, { -71189, 10, -4 }, { -79912, 10, -4 }, { -64062, 10, -4 }, { -58139, 10, -4 }, { -1969, 10, -3 }, { -21923, 10, -4 }, { -107225, 10, -4 }, { -131797, 10, -4 }, { -13014, 10, -3 }, { -20482, 10, -4 }, { -120316, 10, -4 }, { -118083, 10, -4 }, { -104534, 10, -4 }, { -112347, 10, -4 }, { -116327, 10, -4 }, { -11864, 10, -3 }, { -118181, 10, -4 }, { -109425, 10, -4 }, { -123024, 10, -4 }, { -130604, 10, -4 }, { -56632, 10, -4 }, { -49279, 10, -4 }, { -54054, 10, -4 }, { -12488, 10, -4 }, { -14721, 10, -4 }, { -103357, 10, -4 }, { 3985, 10, -4 }, { -118028, 10, -4 }, { -108579, 10, -4 }, { -110236, 10, -4 }, { -699, 10, -2 }, { -84268, 10, -4 }, { -94481, 10, -4 }, { -95607, 10, -4 }, { -9678, 10, -3 }, { -89426, 10, -4 }, { -94202, 10, -4 }, { -138102, 10, -4 }, { -145112, 10, -4 }, { -1373, 10, -2 }, { -133319, 10, -4 }, { -7271, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down }, aid1 { 125, 127, 135, 139, 146, 148, 153, 157, 165, 168, 169, 169, 174, 175, 176, 178, 180, 181, 184, 191, 193, 197, 199, 203, 205, 213, 214, 222, 224, 224, 228, 229, 233, 234, 235, 237, 240, 242, 242, 244, 246, 247, 250, 251, 256, 260, 265, 266, 267, 269, 272, 273, 282, 284, 287, 297, 298, 300, 304, 308, 309, 317, 319, 329 }, aid2 { 132, 136, 67, 66, 69, 68, 72, 71, 77, 75, 175, 176, 81, 180, 181, 79, 183, 183, 192, 87, 86, 90, 88, 91, 20, 92, 93, 97, 228, 229, 234, 235, 98, 236, 236, 32, 99, 246, 247, 100, 250, 251, 252, 252, 102, 103, 104, 280, 105, 106, 110, 107, 109, 113, 112, 111, 47, 115, 119, 116, 118, 114, 54, 122 } } } } } }, 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 { 118, 10, 2 } }, { 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 69 }, { 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 70 }, { 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 158 }, { 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 '00000371F07FFE00400000000000000000000000000162C580003060 C0000000000000015000001E04100800000D3CE5D806B30E83C00208A80221D23800020000A020 100988818E08888A763EA2D93394700026F613989807BDDFA28E20000000000000004000000000 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)- 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)- 2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2 S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino ]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoyl] amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]am ino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl ]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl ]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-carboxy-butanoyl] amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amin o]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino ]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butan oyl]amino]-4-carboxy-butanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino] -5-guanidino-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2 -carbonyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-4-carboxy -butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-gua nidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-4-amino-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2 S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2 S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[ [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]am ino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino] -1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-hydro xy-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopenty l]amino]-3-hydroxy-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]amino]-3-hydroxy-1-o xobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-5-carbamimida mido-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxoethyl]amino]-3-methyl -1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl ]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]-2- pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amin o]-4-carboxy-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]- 5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]- 2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-carbamimidamido- 1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]a mino]-3-hydroxy-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-4-meth yl-1-oxopentyl]amino]-4-methylpentanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2< I>S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[ [(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[ [(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S) -2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutan oyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pro panoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoy l]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutano yl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl] amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoy l]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami no]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]p ropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl] amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-car bamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-c arbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carb oxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino] -5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)- 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)- 2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2 S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino] -4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]ami no]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pr opanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]- 4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-o xobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]ac etyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydr oxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]p yrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-c arboxybutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidami dopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]py rrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoy l]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbami midamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-4-azanyl-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S) -2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S) -2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3S)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]ami no]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoy l]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl -propanoyl]amino]propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-ox idanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl- butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-ca rbamimidamido-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]etha noylamino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxid anyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]propano yl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-b utanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-p henyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]-4-me thyl-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-carbam imidamido-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-carba mimidamido-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-carbamimidamido-pent anoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)- 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)- 2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2 S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-4 -methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoyl]ami no]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amin o]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]a mino]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]a mino]-4-keto-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-carboxy-butanoyl]a mino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino ]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino] propanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-4-car boxy-butanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pen tanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]prolyl]prolyl]amino]-5-guanid ino-pentanoyl]amino]-4-carboxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3- hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino ]-4-methyl-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/C211H345N61O62S/c1-32-107(20)161(265-170(297)112( 25)233-167(294)109(22)237-195(322)159(105(16)17)263-189(316)136(86-101(8)9)251 -171(298)122(212)73-82-335-31)198(325)248-129(63-68-149(213)280)180(307)260-14 4(96-273)191(318)234-108(21)166(293)231-94-152(283)239-133(83-98(2)3)188(315)2 67-162(114(27)275)199(326)249-132(67-72-157(291)292)181(308)266-163(115(28)276 )200(327)254-135(85-100(6)7)183(310)253-140(92-150(214)281)186(313)242-124(52- 40-75-227-208(218)219)175(302)244-128(64-69-154(285)286)172(299)232-95-153(284 )262-158(104(14)15)196(323)256-139(91-120-59-61-121(279)62-60-120)190(317)268- 165(117(30)278)202(329)264-160(106(18)19)197(324)255-137(89-118-47-35-33-36-48 -118)182(309)238-113(26)203(330)270-79-44-57-147(270)194(321)269-164(116(29)27 7)201(328)257-141(93-151(215)282)187(314)246-130(65-70-155(287)288)174(301)236 -110(23)168(295)250-138(90-119-49-37-34-38-50-119)185(312)241-123(51-39-74-226 -207(216)217)173(300)235-111(24)169(296)258-142(87-102(10)11)204(331)272-81-46 -58-148(272)205(332)271-80-45-56-146(271)193(320)247-127(55-43-78-230-211(224) 225)176(303)245-131(66-71-156(289)290)179(306)240-126(54-42-77-229-210(222)223 )178(305)261-145(97-274)192(319)243-125(53-41-76-228-209(220)221)177(304)252-1 34(84-99(4)5)184(311)259-143(206(333)334)88-103(12)13/h33-38,47-50,59-62,98-11 7,122-148,158-165,273-279H,32,39-46,51-58,63-97,212H2,1-31H3,(H2,213,280)(H2,2 14,281)(H2,215,282)(H,231,293)(H,232,299)(H,233,294)(H,234,318)(H,235,300)(H,2 36,301)(H,237,322)(H,238,309)(H,239,283)(H,240,306)(H,241,312)(H,242,313)(H,24 3,319)(H,244,302)(H,245,303)(H,246,314)(H,247,320)(H,248,325)(H,249,326)(H,250 ,295)(H,251,298)(H,252,304)(H,253,310)(H,254,327)(H,255,324)(H,256,323)(H,257, 328)(H,258,296)(H,259,311)(H,260,307)(H,261,305)(H,262,284)(H,263,316)(H,264,3 29)(H,265,297)(H,266,308)(H,267,315)(H,268,317)(H,269,321)(H,285,286)(H,287,28 8)(H,289,290)(H,291,292)(H,333,334)(H4,216,217,226)(H4,218,219,227)(H4,220,221 ,228)(H4,222,223,229)(H4,224,225,230)/t107-,108-,109-,110-,111-,112-,113-,114+ ,115+,116+,117+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,13 4-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,158-, 159-,160-,161-,162-,163-,164-,165-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZRKFYGHZFMAOKI-QMGMOQQFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -113, 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 "4759.5506375" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C211H345N61O62S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4760" }, { 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(CCC(=O)N)C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O) NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC( CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC1=C C=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)N3C CCC3C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC4=CC=CC =C4)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N5CCCC5C(=O)N6CCCC6C(=O)N C(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N )C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O) C(CC(C)C)NC(=O)C(CCSC)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](CCC(=O)N)C(=O)N[C@@H](CO)C(= O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC C(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N [C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H] (CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=C C=CC=C2)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC (=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@ @H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N6CCC[C @H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O )N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C( =O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C @H](CCSC)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 { 201, 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 "4757.5439278" } }, count { heavy-atom 335, atom-chiral 46, atom-chiral-def 46, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }