PC-Compounds ::= { { id { id cid 70678557 }, 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 }, element { s, s, s, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 45, 46, 46, 47, 48, 49, 49, 50, 51, 52, 53, 54, 54, 55, 56, 57, 57, 58, 58, 59, 60, 60, 61, 62, 63, 64, 65, 66, 66, 67, 67, 68, 69, 70, 70, 71, 72, 73, 74, 75, 76, 77, 77, 78, 79, 80, 81, 82, 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, 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, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 153, 155, 155, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 162, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 168, 168, 169, 169, 170, 171, 171, 173, 173, 173, 174, 174, 175, 175, 176, 176, 176, 177, 177, 178, 178, 179, 179, 181, 182, 182, 183, 183, 184, 184, 185, 185, 185, 186, 186, 187, 187, 188, 188, 189, 190, 191, 191, 192, 192, 193, 193, 194, 194, 195, 195, 196, 197, 198, 198, 199, 199, 199, 200, 200, 200, 201, 202, 202, 203, 203, 204, 204, 204, 205, 205, 205, 206, 209, 209, 210, 211, 211, 212, 212, 212, 213, 213, 214, 214, 214, 216, 216, 216, 217, 217, 217, 219, 219, 219, 220, 220, 220, 221, 221, 221, 222, 222, 222, 223, 223, 223, 223, 224, 224, 225, 225, 225, 227, 227, 227, 228, 228, 228, 229, 229, 229, 230, 230, 230, 231, 231, 231, 232, 232, 232, 233, 233, 233, 234, 234, 234, 235, 235, 235, 236, 236, 236, 237, 237, 237, 238, 238, 238, 240, 240, 240, 242, 242, 242, 245, 245, 245, 247, 247, 247, 248, 248, 249, 249, 249, 250, 250, 250, 251, 251, 251, 252, 252, 252, 253, 253, 253, 254, 254, 254, 255, 255, 255, 257, 257, 257, 258, 258, 258, 259, 259, 259, 260, 260, 260, 261, 261, 261, 263, 263, 263, 264, 264, 264, 264, 265, 265, 265, 267, 267, 268, 268, 269, 269, 269, 271, 271, 271, 272, 273, 273, 273, 274, 274, 274, 275, 275, 275, 276, 276, 276, 277, 277, 277, 278, 278, 278, 279, 279, 280, 280, 281, 281, 281, 282, 282, 282, 283, 283, 283, 284, 284, 284, 285, 285, 285, 286, 286, 286, 288, 288, 288, 289, 289, 289, 293, 293, 293, 294, 294, 295, 295, 295, 296, 296, 296, 298, 298, 298, 299, 299, 300, 300, 303, 303, 303, 304, 304, 304, 305, 305, 305, 306, 307, 307, 307, 308, 308, 308, 309, 309, 309, 310, 310, 310, 311, 311, 311, 315, 315, 315, 316, 316, 316, 317, 317, 317, 319, 322, 322, 322, 323, 323, 324, 324, 327, 327, 327, 328, 328, 329, 329, 329, 330, 330, 330, 331, 331, 332, 332, 333, 333, 333, 335, 335, 336, 336, 336, 337, 339, 339, 339, 341, 341, 342, 342, 342, 343, 343, 347, 347, 348, 348, 349, 349, 350, 350, 351, 351, 351, 352, 352, 352, 353, 354, 354, 354, 355, 355, 355, 356, 356, 356, 358, 359, 359, 359, 360, 360, 361, 361, 365, 365, 367, 367, 368, 368, 369, 369, 370, 370, 370, 371, 371, 371, 372, 372, 372, 376, 376, 376, 377, 377, 378, 378, 380, 380, 380, 382, 382, 382, 383, 384, 384, 384, 385, 386, 387, 387, 387, 388, 388, 389, 389, 389, 391, 393, 393, 393, 394, 394, 394, 396, 397, 397, 398, 398, 398, 399, 399, 400, 400, 401, 401, 402, 402, 403, 403, 404 }, aid2 { 2, 213, 258, 4, 323, 331, 6, 350, 369, 153, 154, 156, 427, 161, 162, 168, 446, 170, 172, 450, 172, 180, 457, 181, 190, 197, 201, 206, 208, 490, 208, 210, 215, 218, 226, 239, 241, 243, 244, 246, 256, 262, 266, 270, 272, 287, 290, 291, 292, 297, 312, 703, 301, 302, 321, 707, 313, 314, 325, 711, 318, 319, 320, 321, 332, 715, 325, 326, 335, 719, 341, 736, 334, 343, 737, 338, 340, 344, 345, 346, 357, 747, 362, 748, 357, 358, 366, 751, 362, 363, 364, 373, 374, 375, 379, 761, 381, 386, 390, 392, 395, 396, 149, 152, 153, 154, 157, 413, 155, 162, 416, 161, 166, 428, 163, 170, 432, 167, 437, 438, 171, 181, 447, 182, 190, 456, 193, 197, 468, 198, 201, 472, 202, 207, 480, 203, 206, 481, 207, 486, 487, 207, 488, 209, 210, 489, 211, 215, 492, 212, 218, 498, 216, 226, 508, 222, 239, 531, 227, 241, 535, 231, 243, 539, 225, 256, 540, 224, 272, 542, 233, 266, 544, 245, 246, 558, 244, 247, 559, 251, 262, 583, 270, 276, 609, 269, 292, 611, 265, 319, 617, 267, 313, 618, 268, 318, 621, 273, 314, 626, 286, 291, 627, 284, 301, 628, 287, 295, 633, 290, 296, 641, 302, 315, 658, 305, 320, 664, 297, 339, 666, 310, 338, 674, 326, 327, 675, 311, 340, 676, 294, 683, 684, 334, 336, 691, 306, 353, 330, 345, 692, 324, 358, 693, 337, 353, 696, 351, 374, 716, 359, 363, 722, 344, 723, 724, 346, 734, 735, 365, 373, 738, 370, 381, 743, 364, 745, 746, 375, 752, 753, 380, 386, 754, 383, 391, 385, 391, 762, 388, 390, 763, 387, 396, 765, 392, 775, 776, 395, 777, 778, 397, 779, 780, 150, 154, 405, 151, 406, 407, 152, 408, 409, 410, 411, 155, 156, 412, 159, 414, 158, 161, 415, 160, 417, 418, 419, 420, 421, 164, 422, 423, 163, 165, 424, 167, 425, 426, 169, 429, 430, 168, 172, 431, 433, 434, 173, 435, 174, 175, 171, 176, 436, 439, 440, 441, 177, 442, 178, 443, 179, 444, 445, 180, 448, 180, 449, 183, 184, 182, 185, 451, 186, 452, 187, 453, 188, 454, 455, 189, 458, 189, 459, 191, 192, 460, 193, 194, 461, 195, 462, 463, 464, 196, 465, 196, 466, 467, 198, 199, 469, 200, 470, 471, 202, 473, 474, 203, 475, 476, 204, 477, 205, 478, 479, 208, 482, 483, 209, 484, 485, 211, 213, 491, 214, 215, 493, 494, 495, 220, 221, 496, 217, 218, 497, 219, 499, 500, 229, 230, 501, 502, 503, 504, 505, 506, 507, 226, 235, 509, 224, 238, 242, 510, 241, 511, 228, 239, 512, 232, 244, 513, 234, 514, 515, 516, 517, 518, 519, 520, 521, 237, 246, 522, 249, 250, 523, 236, 243, 524, 252, 253, 525, 248, 526, 527, 240, 528, 529, 254, 255, 530, 257, 532, 533, 260, 261, 534, 536, 537, 538, 259, 262, 541, 263, 270, 543, 279, 280, 545, 546, 547, 548, 549, 550, 256, 278, 551, 552, 553, 554, 555, 556, 557, 560, 561, 562, 563, 564, 565, 566, 567, 568, 268, 571, 572, 277, 569, 570, 573, 574, 575, 576, 577, 578, 285, 579, 580, 267, 282, 288, 581, 266, 281, 582, 287, 584, 297, 585, 271, 290, 586, 275, 587, 588, 294, 274, 291, 589, 283, 590, 591, 303, 304, 592, 289, 302, 593, 321, 594, 595, 596, 597, 598, 299, 599, 300, 600, 306, 601, 602, 307, 603, 604, 308, 309, 605, 292, 293, 606, 325, 607, 608, 298, 301, 610, 612, 613, 614, 316, 615, 616, 322, 619, 620, 622, 623, 320, 323, 624, 317, 326, 625, 328, 629, 630, 312, 631, 312, 632, 634, 635, 636, 637, 638, 639, 314, 332, 640, 337, 642, 643, 644, 645, 646, 647, 648, 649, 650, 318, 329, 652, 313, 335, 651, 331, 334, 653, 344, 654, 655, 333, 656, 657, 324, 346, 659, 660, 661, 662, 343, 663, 338, 342, 665, 348, 349, 347, 667, 668, 340, 341, 669, 670, 671, 672, 673, 357, 677, 678, 679, 680, 345, 350, 681, 682, 354, 362, 685, 356, 686, 364, 687, 688, 689, 690, 367, 368, 360, 694, 361, 695, 697, 698, 352, 363, 699, 355, 700, 701, 702, 375, 704, 705, 371, 372, 706, 708, 709, 710, 365, 369, 373, 712, 366, 713, 366, 714, 717, 718, 377, 720, 378, 721, 725, 726, 374, 376, 727, 728, 729, 730, 731, 732, 733, 383, 739, 740, 379, 741, 379, 742, 381, 382, 744, 384, 749, 750, 385, 392, 755, 756, 757, 388, 389, 390, 758, 395, 759, 393, 394, 760, 764, 766, 767, 768, 769, 770, 771, 397, 398, 772, 399, 773, 774, 400, 401, 402, 781, 403, 782, 404, 783, 404, 784, 785 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, single, single, double, double, single, single, double, double, double, double, single, single, double, double, single, single, single, single, double, single, single, double, double, double, double, double, single, single, single, single, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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tetrahedral }, tetrahedral { center 222, above 102, top 235, bottom 226, below 509, parity counterclockwise, type tetrahedral }, tetrahedral { center 223, above 224, top 238, bottom 242, below 510, parity clockwise, type tetrahedral }, tetrahedral { center 224, above 106, top 223, bottom 241, below 511, parity clockwise, type tetrahedral }, tetrahedral { center 225, above 105, top 228, bottom 239, below 512, parity clockwise, type tetrahedral }, tetrahedral { center 227, above 103, top 232, bottom 244, below 513, parity clockwise, type tetrahedral }, tetrahedral { center 231, above 104, top 237, bottom 246, below 522, parity clockwise, type tetrahedral }, tetrahedral { center 233, above 107, top 236, bottom 243, below 524, parity clockwise, type tetrahedral }, tetrahedral { center 245, above 108, top 259, bottom 262, below 541, parity clockwise, type tetrahedral }, tetrahedral { center 247, above 109, top 263, bottom 270, below 543, parity clockwise, type tetrahedral }, tetrahedral { 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}, { 13184, 10, -4 }, { 4063, 10, -3 }, { 68105, 10, -4 }, { 72168, 10, -4 }, { -12629, 10, -4 }, { -19815, 10, -4 }, { 509, 10, -4 }, { 2214, 10, -3 }, { 81957, 10, -4 }, { 74161, 10, -4 }, { -120754, 10, -4 }, { -4857, 10, -4 }, { -1538, 10, -4 }, { 59585, 10, -4 }, { 79617, 10, -4 }, { 87414, 10, -4 }, { 65813, 10, -4 }, { 77721, 10, -4 }, { 76731, 10, -4 }, { 91839, 10, -4 }, { 18536, 10, -4 }, { 83101, 10, -4 }, { 84162, 10, -4 }, { 88444, 10, -4 }, { 75642, 10, -4 }, { 96411, 10, -4 }, { 105167, 10, -4 }, { 104708, 10, -4 }, { 101272, 10, -4 }, { 96497, 10, -4 }, { 89143, 10, -4 }, { 82284, 10, -4 }, { 100071, 10, -4 }, { 97608, 10, -4 }, { 107341, 10, -4 }, { 100156, 10, -4 }, { 47996, 10, -4 }, { 55181, 10, -4 }, { 76091, 10, -4 }, { 72773, 10, -4 }, { 105571, 10, -4 }, { 78125, 10, -4 }, { 102203, 10, -4 }, { 74757, 10, -4 }, { 86796, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-up, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 129, 129, 132, 132, 142, 142, 143, 143, 149, 155, 156, 157, 163, 166, 168, 169, 169, 171, 174, 175, 177, 178, 179, 179, 182, 183, 184, 186, 187, 188, 188, 191, 192, 194, 195, 198, 203, 211, 212, 216, 222, 223, 224, 225, 227, 231, 233, 245, 247, 248, 248, 251, 264, 265, 267, 268, 269, 273, 276, 279, 280, 284, 286, 295, 296, 299, 300, 305, 306, 310, 311, 315, 324, 327, 328, 328, 330, 336, 339, 341, 347, 347, 348, 349, 351, 359, 360, 361, 367, 368, 370, 377, 378, 380, 383, 387, 388, 397, 399, 399, 400, 401, 402, 403 }, aid2 { 306, 353, 337, 353, 383, 391, 385, 391, 154, 86, 9, 85, 88, 87, 12, 174, 175, 90, 177, 178, 180, 180, 183, 184, 91, 186, 187, 189, 189, 191, 192, 194, 195, 196, 196, 93, 95, 99, 100, 101, 102, 242, 106, 105, 103, 104, 107, 108, 109, 279, 280, 110, 288, 113, 584, 115, 112, 116, 111, 299, 300, 118, 117, 320, 120, 312, 312, 122, 337, 124, 335, 121, 131, 125, 348, 349, 669, 350, 123, 58, 367, 368, 360, 361, 133, 134, 366, 366, 377, 378, 138, 379, 379, 141, 385, 145, 144, 148, 400, 401, 402, 403, 404, 404 } } } } } }, 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 { 146, 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 89 }, { 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 78 }, { 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 178 }, { 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 '00000371F07FFE00700000000000000000000000000162C580003060 C183000000000001F400001E04100800000D3CE5DE06BF9E97C99200A80335F77C0002802DB132 A009D981BE78888A7E3ECAD9339470002FF613D8D827BFDFA28E20000000000000004000000000 000000000000000000'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-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39 S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-88-[[(2S)-5-ami no-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-methyl-pentanoyl]a mino]-3-methyl-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoyl]amino ]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amin o-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxo-propanoyl]amino]-5- oxo-pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]a mino]-47-[[(1S)-3-amino-1-carboxy-3-oxo-propyl]carbamoyl]-53-(2-amino-2-oxo-et hyl)-62-(3-amino-3-oxo-propyl)-24,56-bis(2-carboxyethyl)-83-[(1S)-1-hydroxyeth yl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H -imidazol-4-ylmethyl)-18,30,36,59,68-pentaisobutyl-21,39-diisopropyl-27-methyl -77-[(1R)-1-methylpropyl]-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64 ,67,70,73,76,79,82,85,87-hexacosaoxo-3,4,44,45,90,91-hexathia-8,11,14,17,20,23 ,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo [72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(1S)-1-[[2-[[(1S)-2 -[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[(2S)-2-[[(1S)-5-amino-1-[[(1S,2S)-1-carboxy-2- hydroxy-propyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-pr opyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethy l]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl] 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-[[2-[[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,3 9S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-6-[[(2S)-2-[[( 2S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenyl propyl]amino]-3-methyl-1-oxobutyl]amino]-1,3-dioxopropyl]amino]-1,5-dioxopenty l]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-8 8-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-amino-1-oxoethyl)amino]-3 -methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]ami no]-1,5-dioxopentyl]amino]-47-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-oxo methyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2R)-butan-2-yl]- 24,56-bis(2-carboxyethyl)-83-[(1S)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl )-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl -18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49 ,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4, 44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,6 9,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontan-42-yl]-oxomethyl]am ino]-1-oxoethyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[ (2S)-2-[[[(2S)-6-amino-1-[[(1S,2S)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan -2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4- hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo- 3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-y l]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-[[2-[[(1R,6R,12S,15S ,18S,21S,24S,27S,30S,33S,36S< /I>,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino ]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[( 2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[ [(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl ]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl )propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy- 3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2 R)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1S)-1-hydroxyethyl ]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1 H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7 ,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-he xacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,2 9,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.1 1.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2S)-1-carboxy-2-hydroxypropyl ]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]a mino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]am ino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-ox opentan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4S)-4-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39 S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-88-[[(2S)-5-ami no-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]am ino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6- [[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3- phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-oxopropanoyl]amino]-5-oxopent anoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47- [[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3- amino-3-oxopropyl)-77-[(2R)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1S)-1-h ydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methy l]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropy l)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,8 7-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23, 26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[ 72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1- [[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2S)-1-carboxy-2-h ydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxo butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpr opan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamim idamido-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-[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S ,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-6-[[(2S)-2-[[(2S )-2-[[(2S)-5-azanyl-2-[[(2S)-3-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-prop anoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanylidene-propanoyl]amino]-5-oxida nylidene-pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentan oyl]amino]-88-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-(2-azanylethanoy lamino)-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidan ylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-47-[[(2S)-4-azanyl-1 -oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-53-(2-azanyl-2-oxidanyli dene-ethyl)-62-(3-azanyl-3-oxidanylidene-propyl)-77-[(2R)-butan-2-yl]-12,71,80 -tris(hydroxymethyl)-24,56-bis(3-hydroxy-3-oxopropyl)-33,50,65-tris[(4-hydroxy phenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2 -methylpropyl)-83-[(1S)-1-oxidanylethyl]-7,10,13,16,19,22,25,28,31,34,37,40,49 ,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosakis(oxidanylidene)-21,39-di(pr opan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,5 4,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontan-42-y l]carbonylamino]ethanoylamino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S ,3S)-1-[(2S)-2-[[(2S)-6-azanyl-1-[[(2S,3S)-1,3-bis(oxidanyl)-1-oxidanylidene-b utan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxida nyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-prop an-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-p henyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-carbamimidamido-1-oxid anylidene-pentan-2-yl]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 "2021.10.14" }, value sval "(4S)-4-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39 S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-6-[[(2S)-2-[[(2 S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propan oyl]amino]-3-methyl-butanoyl]amino]-3-keto-propanoyl]amino]-5-keto-pentanoyl]a mino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-88-[[(2S) -5-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-(glycylamino)-3-methyl-pent anoyl]amino]-3-methyl-butanoyl]amino]butanoyl]amino]-5-keto-pentanoyl]amino]-4 7-[[(1S)-3-amino-1-carboxy-3-keto-propyl]carbamoyl]-53-(2-amino-2-keto-ethyl)- 62-(3-amino-3-keto-propyl)-24,56-bis(2-carboxyethyl)-33,50,65-tris(4-hydroxybe nzyl)-83-[(1S)-1-hydroxyethyl]-15-(1H-imidazol-4-ylmethyl)-18,30,36,59,68-pent aisobutyl-21,39-diisopropyl-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61, 64,67,70,73,76,79,82,85,87-hexacosaketo-27-methyl-12,71,80-trimethylol-77-[(1R )-1-methylpropyl]-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41, 48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacont ane-42-carbonyl]amino]acetyl]amino]-5-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-2- [[(1S,2S)-1-[(2S)-2-[[(1S)-5-amino-1-[[(1S,2S)-1-carboxy-2-hydroxy-propyl]carb amoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]amino]-1-(4-hy droxybenzyl)-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]amino]-1-benzyl-2-keto- ethyl]amino]-2-keto-ethyl]carbamoyl]-4-guanidino-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/C256H381N65O77S6/c1-29-130(23)202(311-190(337)103 -258)250(391)315-200(128(19)20)246(387)286-158(75-82-197(347)348)216(357)281-1 54(70-77-186(261)333)220(361)306-181-115-402-403-116-182-241(382)303-176(110-3 23)238(379)293-161(88-122(7)8)224(365)294-167(95-139-53-61-145(328)62-54-139)2 27(368)282-153(69-76-185(260)332)217(358)289-160(87-121(5)6)222(363)283-157(74 -81-196(345)346)219(360)301-173(101-188(263)335)233(374)297-169(97-141-57-65-1 47(330)66-58-141)230(371)307-180(240(381)302-174(254(395)396)102-189(264)336)1 14-401-400-113-179(213(354)272-106-191(338)277-152(72-79-194(341)342)215(356)2 80-150(51-42-84-270-256(266)267)211(352)271-107-192(339)278-165(93-137-46-36-3 2-37-47-137)226(367)296-166(94-138-48-38-33-39-49-138)229(370)298-170(98-142-5 9-67-148(331)68-60-142)236(377)318-205(134(27)326)253(394)321-85-43-52-184(321 )244(385)284-151(50-40-41-83-257)221(362)319-206(135(28)327)255(397)398)309-24 7(388)199(127(17)18)314-234(375)163(90-124(11)12)291-228(369)168(96-140-55-63- 146(329)64-56-140)295-223(364)159(86-120(3)4)288-209(350)132(25)276-214(355)15 6(73-80-195(343)344)285-245(386)198(126(15)16)313-235(376)164(91-125(13)14)292 -232(373)172(100-144-105-269-119-275-144)300-237(378)175(109-322)279-193(340)1 08-273-212(353)178(112-399-404-117-183(308-242(181)383)243(384)317-204(133(26) 325)251(392)304-177(111-324)239(380)316-203(131(24)30-2)249(390)310-182)305-22 5(366)162(89-123(9)10)290-231(372)171(99-143-104-268-118-274-143)299-218(359)1 55(71-78-187(262)334)287-252(393)207(208(265)349)320-248(389)201(129(21)22)312 -210(351)149(259)92-136-44-34-31-35-45-136/h31-39,44-49,53-68,104-105,118-135, 149-184,198-207,322-331H,29-30,40-43,50-52,69-103,106-117,257-259H2,1-28H3,(H2 ,260,332)(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,349)(H,268,27 4)(H,269,275)(H,271,352)(H,272,354)(H,273,353)(H,276,355)(H,277,338)(H,278,339 )(H,279,340)(H,280,356)(H,281,357)(H,282,368)(H,283,363)(H,284,385)(H,285,386) (H,286,387)(H,287,393)(H,288,350)(H,289,358)(H,290,372)(H,291,369)(H,292,373)( H,293,379)(H,294,365)(H,295,364)(H,296,367)(H,297,374)(H,298,370)(H,299,359)(H ,300,378)(H,301,360)(H,302,381)(H,303,382)(H,304,392)(H,305,366)(H,306,361)(H, 307,371)(H,308,383)(H,309,388)(H,310,390)(H,311,337)(H,312,351)(H,313,376)(H,3 14,375)(H,315,391)(H,316,380)(H,317,384)(H,318,377)(H,319,362)(H,320,389)(H,34 1,342)(H,343,344)(H,345,346)(H,347,348)(H,395,396)(H,397,398)(H4,266,267,270)/ t130-,131-,132+,133+,134+,135+,149+,150+,151+,152+,153+,154+,155+,156+,157+,15 8+,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+,198+,199+,200+,201+,202 +,203+,204+,205+,206+,207+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YAJCHEVQCOHZDC-QMMNLEPNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -128, 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 "5791.6287098" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C256H381N65O77S6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "5794" }, { urn { label "ReferenceStandardization", name "Structure", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Bypass - this structure was created from CID 70678557" }, { 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)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC (C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC (NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C )C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC (=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC= CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C (=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O )O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O )N)NC(=O)C(C(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1 )CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O )CN" }, { 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]1C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC [C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O )N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H] (NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H] (NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC (=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H]( CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H] (CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@H](C)O)C(=O)N8CCC[C @H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C 9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H ](CC2=CNC=N2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[ C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@H](C)O)NC(=O)[C@H](C CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN" }, { 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 { 245, 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 "5789.6220002" } }, count { heavy-atom 404, atom-chiral 52, atom-chiral-def 52, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }