PC-Compounds ::= { { id { id cid 56841751 }, 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, 681, 682, 683, 684, 685, 686, 687, 688, 689, 690, 691, 692, 693, 694, 695, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 710, 711, 712, 713, 714, 715, 716, 717, 718, 719, 720, 721, 722, 723, 724, 725, 726, 727, 728, 729, 730, 731, 732, 733, 734, 735, 736, 737, 738, 739, 740, 741, 742, 743, 744, 745, 746, 747, 748, 749, 750, 751, 752, 753, 754, 755, 756, 757, 758, 759, 760, 761, 762, 763, 764, 765, 766, 767, 768, 769, 770, 771, 772, 773, 774, 775, 776, 777, 778, 779, 780, 781, 782, 783, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 796, 797, 798, 799, 800, 801 }, 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, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, 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, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 49, 50, 51, 51, 52, 52, 53, 53, 54, 55, 55, 56, 57, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 71, 72, 73, 74, 75, 75, 76, 77, 78, 78, 79, 80, 81, 82, 83, 83, 84, 85, 85, 86, 87, 88, 88, 89, 89, 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, 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, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 156, 156, 156, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 172, 174, 174, 175, 177, 177, 178, 178, 178, 179, 179, 179, 180, 180, 181, 181, 181, 183, 183, 184, 185, 185, 186, 186, 188, 188, 189, 189, 190, 190, 191, 191, 192, 192, 193, 193, 193, 195, 196, 196, 197, 197, 199, 199, 199, 200, 200, 200, 201, 201, 201, 204, 204, 205, 205, 205, 206, 206, 207, 207, 208, 208, 208, 210, 210, 211, 211, 214, 214, 214, 216, 216, 216, 217, 217, 217, 219, 219, 220, 220, 220, 221, 221, 222, 222, 223, 223, 225, 225, 226, 226, 228, 228, 228, 229, 229, 229, 230, 230, 230, 232, 232, 232, 233, 233, 233, 234, 234, 234, 235, 235, 235, 235, 236, 236, 237, 237, 237, 238, 238, 238, 239, 239, 239, 240, 240, 240, 241, 241, 241, 242, 242, 242, 243, 243, 243, 244, 244, 244, 245, 245, 245, 246, 246, 246, 250, 250, 250, 250, 251, 251, 251, 253, 253, 253, 254, 254, 256, 256, 256, 257, 257, 257, 258, 258, 258, 259, 259, 260, 260, 260, 261, 261, 261, 262, 262, 262, 264, 264, 264, 265, 265, 265, 266, 266, 268, 268, 268, 269, 269, 269, 270, 270, 270, 271, 271, 271, 272, 272, 272, 273, 273, 274, 274, 274, 275, 275, 275, 276, 276, 276, 280, 280, 281, 281, 281, 283, 283, 284, 284, 284, 285, 286, 290, 291, 292, 292, 292, 293, 293, 293, 294, 294, 294, 295, 295, 295, 296, 296, 296, 297, 297, 297, 298, 298, 298, 299, 299, 299, 300, 300, 300, 301, 301, 301, 302, 302, 302, 303, 303, 303, 304, 304, 304, 305, 305, 306, 306, 306, 307, 307, 307, 308, 308, 308, 311, 312, 312, 312, 313, 313, 313, 314, 314, 315, 315, 316, 317, 317, 317, 318, 318, 318, 320, 320, 321, 321, 322, 322, 323, 323, 323, 324, 324, 325, 326, 326, 326, 328, 328, 330, 330, 330, 331, 334, 334, 334, 335, 335, 335, 336, 337, 337, 341, 341, 342, 342, 343, 343, 343, 344, 344, 345, 345, 348, 348, 348, 349, 349, 349, 350, 351, 351, 351, 353, 353, 353, 354, 354, 354, 358, 358, 359, 359, 359, 360, 360, 360, 361, 361, 361, 362, 362, 362, 363, 363, 363, 365, 365, 365, 367, 367, 367, 368, 368, 368, 369, 369, 369, 370, 370, 370, 371, 371, 371, 373, 373, 373, 374, 376, 376, 379, 379, 380, 380, 380, 382, 382, 382, 383, 383, 383, 385, 385, 387, 387, 387, 388, 388, 388, 389, 389, 389, 392, 392, 393, 393, 395, 395, 396, 396, 396, 398, 398, 399, 399, 400, 400, 400, 401, 401, 402, 402, 404, 404, 404, 405, 405, 406, 406, 407, 407, 407, 409, 409, 411, 411, 412, 412, 413, 413, 413, 414, 414, 414, 416, 416, 417, 417 }, aid2 { 180, 453, 223, 508, 341, 382, 345, 724, 358, 738, 393, 783, 395, 786, 172, 173, 175, 176, 182, 184, 186, 461, 187, 190, 465, 194, 466, 195, 196, 473, 198, 202, 203, 209, 212, 489, 213, 490, 213, 215, 218, 224, 227, 509, 231, 247, 248, 249, 252, 255, 263, 267, 277, 278, 279, 282, 287, 288, 289, 309, 310, 316, 324, 701, 319, 332, 707, 333, 708, 338, 718, 327, 340, 719, 329, 342, 721, 332, 333, 338, 340, 339, 346, 352, 355, 356, 357, 364, 366, 372, 378, 769, 374, 377, 378, 385, 776, 384, 386, 392, 782, 390, 391, 394, 397, 401, 792, 403, 410, 796, 408, 415, 418, 797, 419, 798, 419, 164, 167, 172, 168, 171, 175, 173, 179, 439, 176, 181, 440, 174, 184, 441, 177, 182, 444, 187, 193, 456, 185, 195, 457, 198, 200, 469, 197, 471, 472, 203, 205, 476, 202, 478, 479, 209, 214, 486, 215, 216, 491, 218, 220, 495, 224, 228, 504, 231, 234, 516, 238, 248, 535, 240, 249, 537, 236, 267, 540, 245, 255, 549, 237, 278, 550, 252, 260, 557, 258, 263, 567, 254, 282, 574, 257, 277, 577, 247, 308, 585, 262, 309, 587, 285, 286, 589, 264, 316, 597, 275, 310, 602, 290, 291, 617, 287, 299, 619, 289, 302, 621, 280, 347, 633, 288, 330, 634, 304, 319, 639, 292, 329, 642, 279, 643, 644, 303, 346, 652, 311, 350, 657, 320, 355, 675, 327, 348, 676, 326, 356, 679, 343, 357, 684, 339, 362, 685, 336, 350, 337, 375, 694, 352, 361, 695, 349, 366, 700, 344, 381, 702, 347, 715, 716, 353, 374, 717, 354, 377, 720, 364, 370, 723, 347, 727, 372, 387, 737, 380, 384, 739, 373, 390, 741, 376, 397, 745, 383, 391, 749, 375, 756, 757, 381, 762, 763, 388, 408, 764, 375, 765, 386, 770, 771, 381, 774, 394, 779, 780, 403, 413, 781, 407, 415, 791, 409, 420, 795, 420, 799, 800, 420, 801, 165, 173, 421, 166, 422, 423, 167, 424, 425, 426, 427, 169, 176, 428, 170, 429, 430, 171, 431, 432, 433, 434, 174, 178, 435, 177, 180, 436, 183, 437, 438, 182, 442, 443, 445, 446, 186, 187, 447, 188, 189, 185, 190, 448, 449, 450, 191, 451, 192, 452, 454, 455, 194, 458, 194, 459, 196, 198, 460, 197, 462, 463, 199, 464, 202, 467, 468, 201, 203, 470, 204, 474, 475, 206, 207, 208, 209, 477, 210, 480, 211, 481, 213, 482, 483, 212, 484, 212, 485, 215, 487, 488, 217, 218, 492, 219, 493, 494, 221, 222, 223, 224, 496, 225, 497, 226, 498, 499, 500, 227, 501, 227, 502, 229, 231, 503, 230, 505, 506, 232, 233, 507, 510, 511, 512, 513, 514, 515, 241, 247, 517, 236, 244, 253, 518, 252, 519, 239, 248, 520, 243, 249, 521, 242, 522, 523, 246, 255, 524, 279, 525, 526, 268, 269, 527, 256, 528, 529, 272, 530, 531, 251, 263, 532, 259, 533, 534, 254, 270, 284, 536, 266, 538, 539, 541, 542, 543, 288, 544, 280, 545, 546, 261, 287, 547, 274, 277, 548, 273, 285, 276, 289, 551, 265, 552, 553, 267, 281, 554, 271, 282, 555, 293, 294, 556, 283, 290, 558, 559, 560, 561, 562, 563, 298, 564, 565, 300, 301, 566, 568, 569, 570, 286, 305, 295, 571, 572, 278, 296, 573, 297, 575, 576, 578, 579, 311, 580, 581, 291, 314, 582, 583, 584, 586, 315, 588, 321, 306, 310, 590, 591, 592, 593, 594, 595, 596, 332, 598, 599, 333, 600, 601, 338, 603, 604, 605, 606, 607, 313, 340, 608, 609, 610, 611, 612, 613, 614, 319, 324, 615, 309, 317, 616, 307, 327, 618, 322, 620, 318, 622, 623, 312, 624, 625, 339, 626, 627, 336, 334, 335, 628, 323, 629, 630, 328, 631, 325, 632, 320, 341, 635, 636, 337, 637, 638, 345, 640, 331, 641, 325, 645, 344, 646, 647, 648, 649, 650, 329, 342, 651, 331, 653, 352, 654, 655, 656, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 359, 669, 346, 358, 670, 671, 672, 673, 674, 360, 364, 677, 351, 357, 678, 680, 368, 369, 681, 356, 363, 682, 355, 365, 683, 686, 687, 688, 689, 690, 378, 691, 692, 367, 372, 693, 366, 698, 699, 371, 696, 697, 386, 703, 704, 379, 705, 706, 709, 710, 711, 712, 713, 714, 384, 385, 722, 394, 725, 726, 377, 393, 728, 376, 395, 729, 398, 399, 389, 391, 730, 731, 732, 733, 390, 392, 734, 735, 736, 401, 403, 740, 396, 397, 742, 402, 743, 744, 404, 746, 747, 748, 750, 751, 400, 752, 753, 405, 754, 406, 755, 409, 758, 759, 760, 761, 411, 412, 766, 767, 768, 410, 772, 410, 773, 408, 414, 775, 777, 778, 416, 784, 417, 785, 415, 787, 788, 419, 789, 790, 418, 793, 418, 794 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, single, single, double, single, single, single, single, double, single, single, double, double, double, double, single, single, single, single, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, single, single, double, double, double, double, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, double, 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tetrahedral { center 168, above 92, top 169, bottom 176, below 428, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 95, top 178, bottom 172, below 435, parity counterclockwise, type tetrahedral }, tetrahedral { center 177, above 96, top 180, bottom 175, below 436, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 94, top 186, bottom 187, below 447, parity clockwise, type tetrahedral }, tetrahedral { center 185, above 98, top 190, bottom 184, below 448, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 97, top 196, bottom 198, below 460, parity clockwise, type tetrahedral }, tetrahedral { center 197, above 100, top 199, bottom 195, below 464, parity counterclockwise, type tetrahedral }, tetrahedral { center 200, above 99, top 201, bottom 203, below 470, parity clockwise, type tetrahedral }, tetrahedral { center 205, above 101, top 208, bottom 209, below 477, parity clockwise, type tetrahedral }, tetrahedral { center 216, above 104, top 217, bottom 218, below 492, parity clockwise, type tetrahedral }, tetrahedral { center 220, above 105, top 223, bottom 224, below 496, parity clockwise, type tetrahedral }, tetrahedral { center 228, above 106, top 229, bottom 231, below 503, parity clockwise, type tetrahedral }, tetrahedral { center 234, above 107, top 241, bottom 247, below 517, parity clockwise, type tetrahedral }, tetrahedral { center 235, above 236, top 253, bottom 244, below 518, parity counterclockwise, type tetrahedral }, tetrahedral { center 236, above 110, top 235, bottom 252, below 519, parity clockwise, type tetrahedral }, tetrahedral { center 237, above 112, top 239, bottom 248, below 520, parity clockwise, type tetrahedral }, tetrahedral { center 238, above 108, top 243, bottom 249, below 521, parity clockwise, type tetrahedral }, tetrahedral { center 240, above 109, top 246, bottom 255, below 524, parity clockwise, type tetrahedral }, tetrahedral { center 245, above 111, top 251, bottom 263, below 532, parity clockwise, type tetrahedral }, tetrahedral { center 250, above 254, top 284, bottom 270, below 536, parity counterclockwise, type tetrahedral }, tetrahedral { center 254, above 115, top 250, bottom 288, below 544, parity clockwise, type tetrahedral }, tetrahedral { center 257, above 116, top 261, bottom 287, below 547, parity clockwise, type tetrahedral }, tetrahedral { center 258, above 114, top 274, bottom 277, below 548, parity clockwise, type tetrahedral }, tetrahedral { center 260, above 113, top 276, bottom 289, below 551, parity clockwise, type tetrahedral }, tetrahedral { center 262, above 118, top 281, bottom 267, below 554, parity counterclockwise, type tetrahedral }, tetrahedral { center 264, above 120, top 271, bottom 282, below 555, parity clockwise, type tetrahedral }, tetrahedral { center 275, above 121, top 296, bottom 278, below 573, parity counterclockwise, type tetrahedral }, tetrahedral { center 292, above 128, top 306, bottom 310, 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9706, 10, -3 }, { 103962, 10, -4 }, { 91236, 10, -4 }, { 173963, 10, -4 }, { 16706, 10, -3 }, { 144213, 10, -4 }, { 13731, 10, -3 }, { 149336, 10, -4 }, { 125036, 10, -4 }, { 279336, 10, -4 }, { 270036, 10, -4 }, { 13706, 10, -3 }, { 143963, 10, -4 }, { 16706, 10, -3 }, { 173963, 10, -4 }, { 279336, 10, -4 }, { 270036, 10, -4 }, { 161236, 10, -4 }, { 279336, 10, -4 }, { 62767, 10, -4 }, { 65036, 10, -4 }, { 73506, 10, -4 }, { 116236, 10, -4 }, { 55036, 10, -4 }, { 55036, 10, -4 }, { 141236, 10, -4 }, { 116936, 10, -4 }, { 279336, 10, -4 }, { 161236, 10, -4 }, { 61936, 10, -4 }, { 129213, 10, -4 }, { 12231, 10, -3 }, { 116936, 10, -4 }, { 126236, 10, -4 }, { 161236, 10, -4 }, { 61936, 10, -4 }, { 109336, 10, -4 }, { 91936, 10, -4 }, { 116236, 10, -4 }, { 179336, 10, -4 }, { 148387, 10, -4 }, { 148387, 10, -4 }, { 173963, 10, -4 }, { 16706, 10, -3 }, { 150036, 10, -4 }, { 179336, 10, -4 }, { 100036, 10, -4 }, { 124336, 10, -4 }, { 116936, 10, -4 }, { 126236, 10, -4 }, { 124336, 10, -4 }, { 186236, 10, -4 }, { 116936, 10, -4 }, { 126236, 10, -4 }, { 141236, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 119, 119, 122, 122, 131, 131, 137, 137, 164, 168, 174, 177, 181, 183, 183, 185, 188, 189, 191, 192, 193, 197, 200, 204, 204, 205, 206, 207, 210, 211, 216, 219, 219, 220, 221, 222, 225, 226, 228, 234, 235, 236, 237, 238, 240, 245, 250, 254, 257, 258, 259, 259, 260, 262, 264, 266, 266, 273, 273, 275, 283, 283, 286, 291, 292, 299, 302, 303, 304, 305, 311, 314, 315, 320, 321, 322, 326, 328, 342, 343, 348, 349, 353, 354, 361, 370, 373, 376, 379, 379, 380, 383, 387, 388, 392, 398, 399, 402, 402, 405, 406, 407, 411, 412, 416, 417 }, aid2 { 285, 286, 290, 291, 311, 350, 336, 350, 173, 176, 95, 96, 94, 188, 189, 98, 191, 192, 194, 194, 97, 100, 99, 206, 207, 101, 210, 211, 212, 212, 104, 221, 222, 105, 225, 226, 227, 227, 106, 107, 253, 110, 112, 108, 109, 111, 284, 115, 116, 114, 273, 285, 113, 118, 120, 283, 290, 286, 305, 121, 291, 314, 315, 321, 128, 123, 124, 130, 127, 322, 336, 328, 325, 132, 331, 325, 134, 331, 57, 135, 133, 140, 143, 144, 139, 145, 149, 150, 398, 399, 148, 151, 147, 154, 78, 405, 406, 411, 412, 410, 410, 160, 416, 417, 418, 418 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 154, 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 "2021.10.14" }, value ival 96 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 96 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 193 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07FFE00700000000000000000000000000162C58B163060 C183000000005801FE00001E04100800000D3CE5DE06BFDEF7C9920CA80335F77C0082802DB132 B009D9A1BE7C988A7EFEE2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S) -2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S) -2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[ [(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2 S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]ami no]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3- sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3- hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ac etyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4- methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]acetyl]amino]-3-meth yl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino ]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-carboxy-but anoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-pr opanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]- 3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]-3- sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]ac etyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]acet yl]amino]-3-carboxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfanyl-p ropanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-p entanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidi no-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propano yl]amino]-5-[[(1S)-1-[[(1S)-1-carboxy-4-guanidino-butyl]carbamoyl]-3-methyl-bu tyl]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 "2021.10.14" }, value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S) -2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S) -2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[ [(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[2-[[[(2S)-1-[ (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl ]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-ox oethyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydro xy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopr opyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxoprop yl]amino]-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxob utyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-m ercapto-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-5-y l)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]- 3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-carboxy-1-oxopropyl ]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3- hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]amino]- 3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl] amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-ox opropyl]amino]-1-oxoethyl]amino]-3-carboxy-1-oxopropyl]amino]-5-carbamimidamid o-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hy droxy-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-carboxy-1-oxopr opyl]amino]-4-methyl-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3 -(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-[[( 2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl ]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S )-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2- [[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[ (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[ (2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)- 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2- [[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)- 2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)- 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S< /I>)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl] amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-ca rbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3 -hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoy l]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-su lfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]ami no]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsu lfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpent anoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentan oyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphe nyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxo butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpen tanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropan oyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]a mino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino ]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoy l]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]a mino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(1S) -4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-ox opentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S) -2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S) -2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[ [(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2 S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino ]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-su lfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydr oxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl] amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methyl pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutano yl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imi dazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]- 3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3 -hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl ]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]am ino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydrox yphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropa noyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxo pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3- carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]am ino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[( 2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl ]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S) -2-[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S,3R)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S) -2-[[(2R)-2-[[(2S)-2-[2-[2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[2-[[(2S)-1-[(2S)-2-[[(2S)-2 -[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]a mino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino ]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]ami no]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl -4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]am ino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-but anoyl]amino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-3-sulfanyl-p ropanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl ]amino]-3-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]- 3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylide ne-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]am ino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-bu tanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pe ntanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-pr opanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-carb amimidamido-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-penta noyl]amino]-3-oxidanyl-butanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-4-ox idanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-carbamimida mido-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propa noyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxidanyl-1-oxidanylidene-pen tan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pe ntanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S) -2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S) -2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[ [(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2 S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]am ino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]acetyl]amino]-3-mercapto-propan oyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-h ydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl) propanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto- butanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-mercapto- propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]a mino]-3-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-propanoyl] amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoy l]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-merca pto-propanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-meth yl-butanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-carboxy-propanoyl]am ino]-5-guanidino-pentanoyl]amino]-3-mercapto-propanoyl]amino]-5-keto-pentanoyl ]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-carboxy-propa noyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol -3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(1S)-1-[[(1S)-1-c arboxy-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C257H381N73O83S7/c1-20-123(15)203(245(404)283-103 -192(351)285-157(80-127-42-52-135(339)53-43-127)222(381)313-171(104-331)210(36 9)281-101-191(350)287-167(92-198(360)361)228(387)290-146(37-27-70-273-255(265) 266)213(372)318-177(110-414)238(397)292-148(62-65-185(259)344)217(376)327-205( 125(17)337)249(408)294-147(38-28-71-274-256(267)268)212(371)309-168(93-199(362 )363)229(388)298-153(76-117(3)4)218(377)289-145(36-26-69-272-254(263)264)211(3 70)303-162(86-133-96-277-144-35-25-23-33-141(133)144)226(385)304-161(85-132-95 -276-143-34-24-22-32-140(132)143)225(384)291-149(63-66-195(354)355)214(373)297 -154(77-118(5)6)219(378)296-152(253(412)413)39-29-72-275-257(269)270)326-247(4 06)202(122(13)14)324-242(401)181(114-418)320-227(386)165(90-188(262)347)307-24 1(400)180(113-417)322-250(409)206(126(18)338)328-231(390)160(83-130-48-58-138( 342)59-49-130)302-234(393)174(107-334)315-230(389)169(94-200(364)365)310-221(3 80)155(78-119(7)8)299-233(392)173(106-333)314-215(374)150(64-67-196(356)357)29 5-248(407)204(124(16)21-2)325-232(391)163(87-134-97-271-116-284-134)305-216(37 5)151(68-75-420-19)293-239(398)179(112-416)321-246(405)201(121(11)12)323-194(3 53)99-278-189(348)98-279-208(367)164(89-187(261)346)306-220(379)156(79-120(9)1 0)300-240(399)178(111-415)319-223(382)158(81-128-44-54-136(340)55-45-128)286-1 90(349)100-280-209(368)166(91-197(358)359)308-224(383)159(82-129-46-56-137(341 )57-47-129)301-235(394)175(108-335)316-237(396)176(109-336)317-244(403)184-41- 31-74-330(184)252(411)182(115-419)288-193(352)102-282-243(402)183-40-30-73-329 (183)251(410)170(84-131-50-60-139(343)61-51-131)311-236(395)172(105-332)312-20 7(366)142(258)88-186(260)345/h22-25,32-35,42-61,95-97,116-126,142,145-184,201- 206,276-277,331-343,414-419H,20-21,26-31,36-41,62-94,98-115,258H2,1-19H3,(H2,2 59,344)(H2,260,345)(H2,261,346)(H2,262,347)(H,271,284)(H,278,348)(H,279,367)(H ,280,368)(H,281,369)(H,282,402)(H,283,404)(H,285,351)(H,286,349)(H,287,350)(H, 288,352)(H,289,377)(H,290,387)(H,291,384)(H,292,397)(H,293,398)(H,294,408)(H,2 95,407)(H,296,378)(H,297,373)(H,298,388)(H,299,392)(H,300,399)(H,301,394)(H,30 2,393)(H,303,370)(H,304,385)(H,305,375)(H,306,379)(H,307,400)(H,308,383)(H,309 ,371)(H,310,380)(H,311,395)(H,312,366)(H,313,381)(H,314,374)(H,315,389)(H,316, 396)(H,317,403)(H,318,372)(H,319,382)(H,320,386)(H,321,405)(H,322,409)(H,323,3 53)(H,324,401)(H,325,391)(H,326,406)(H,327,376)(H,328,390)(H,354,355)(H,356,35 7)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,412,413)(H4,263,264,272)(H4,2 65,266,273)(H4,267,268,274)(H4,269,270,275)/t123-,124-,125+,126+,142-,145-,146 -,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,1 62-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177- ,178-,179-,180-,181-,182-,183-,184-,201-,202-,203-,204-,205-,206-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VBEQCZHXXJYVRD-GACYYNSASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -196, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "6043.5948607" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C257H381N73O83S7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "6046" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC (CC(=O)O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C C(=O)N)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC2=CC=C(C=C2)O) C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CCC(=O )N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC NC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCC(=O)O )C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CC7=CN=CN7)NC(=O)C(CCSC)NC(= O)C(CS)NC(=O)C(C(C)C)NC(=O)CNC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CS)N C(=O)C(CC8=CC=C(C=C8)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C( CO)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=C(C=C1) O)NC(=O)C(CO)NC(=O)C(CC(=O)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(= O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)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](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H] (CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C =C2)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O )N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(= N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@ @H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCC(=O)O)C (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC7=CN=CN7)NC(=O )[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)N )NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)CNC(=O)[C @H](CC(=O)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C @@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(C=C1)O)NC (=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 256, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "6041.5881511" } }, count { heavy-atom 420, atom-chiral 51, atom-chiral-def 51, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }