PC-Compounds ::= { { id { id cid 70678714 }, 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 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 4, 5, 6, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 34, 35, 36, 37, 38, 38, 39, 40, 41, 42, 43, 43, 44, 45, 46, 47, 48, 49, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 61, 62, 63, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 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, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 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, 132, 132, 133, 133, 134, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 143, 143, 143, 144, 145, 145, 146, 146, 146, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 153, 154, 154, 155, 155, 155, 157, 157, 157, 158, 158, 159, 159, 159, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 164, 166, 166, 166, 168, 168, 168, 169, 169, 169, 171, 171, 171, 172, 172, 172, 173, 173, 173, 174, 174, 174, 176, 176, 176, 177, 177, 177, 178, 178, 178, 179, 179, 179, 181, 181, 182, 182, 182, 183, 183, 184, 184, 185, 185, 185, 187, 187, 188, 188, 189, 190, 191, 191, 191, 192, 192, 192, 193, 194, 194, 194, 196, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200, 201, 201, 201, 203, 203, 203, 204, 204, 204, 205, 205, 205, 206, 206, 206, 208, 208, 208, 209, 209, 209, 210, 210, 210, 210, 211, 211, 212, 212, 213, 213, 213, 213, 214, 214, 215, 215, 215, 216, 216, 216, 219, 219, 219, 220, 220, 220, 221, 221, 221, 222, 222, 222, 223, 223, 223, 225, 225, 225, 226, 226, 226, 227, 227, 227, 228, 228, 228, 229, 229, 229, 231, 231, 231, 233, 233, 233, 234, 234, 234, 235, 235, 235, 236, 236, 236, 237, 237, 237, 238, 238, 238, 239, 239, 239, 240, 240, 240, 242, 242, 242, 244, 244, 244, 245, 245, 245, 248, 248, 248, 251, 251, 251, 252, 252, 252, 253, 253, 253, 254, 254, 254, 255, 255, 255, 256, 256, 256, 257, 257, 258, 258, 258, 259, 259, 259, 260, 260, 260, 263, 263, 263, 265, 265, 265, 266, 266, 266, 267, 267, 268, 268, 268, 269, 269, 270, 271, 271, 271, 272, 272, 275, 275, 275, 276, 276, 276, 277, 277, 278, 278, 278, 279, 280, 280, 283, 283, 283, 285, 285, 285, 286, 286, 286, 287, 287, 287, 288, 288, 288, 289, 289, 290, 290, 290, 291, 291, 291, 293, 293, 293, 294, 294, 294, 295, 295, 295, 297, 297, 297, 298, 298, 298, 301, 301, 301, 302, 302, 303, 303, 303, 304, 304, 304, 305, 305, 305, 307, 307, 307, 308, 308, 308, 310, 310, 310, 311, 311, 311, 312, 312, 312, 313, 313, 313, 314, 314, 314, 316, 316, 316, 318, 319, 319, 319, 320, 320, 320, 322, 322, 322, 325, 325, 325, 326, 326, 326, 327, 328, 328, 328, 331 }, aid2 { 257, 275, 277, 295, 131, 134, 135, 142, 144, 147, 375, 147, 151, 381, 152, 153, 156, 387, 156, 158, 396, 160, 165, 167, 404, 167, 170, 175, 180, 186, 195, 202, 207, 217, 218, 224, 230, 232, 241, 243, 250, 567, 246, 249, 250, 262, 573, 261, 262, 264, 270, 274, 592, 273, 274, 279, 281, 282, 289, 640, 292, 296, 299, 300, 306, 309, 315, 317, 321, 323, 324, 330, 674, 330, 332, 333, 126, 129, 131, 125, 132, 134, 135, 137, 349, 136, 144, 354, 142, 148, 363, 145, 153, 370, 152, 155, 376, 154, 385, 386, 160, 163, 394, 165, 166, 399, 170, 173, 405, 175, 178, 420, 180, 182, 424, 186, 191, 433, 190, 196, 193, 196, 439, 195, 199, 441, 202, 205, 452, 207, 209, 464, 212, 224, 477, 214, 217, 478, 218, 219, 486, 211, 247, 487, 221, 241, 505, 227, 230, 506, 234, 243, 521, 231, 249, 524, 246, 254, 542, 232, 543, 544, 242, 261, 547, 247, 555, 556, 247, 564, 258, 270, 563, 264, 268, 566, 267, 577, 578, 272, 279, 583, 269, 284, 584, 273, 278, 585, 282, 283, 593, 280, 296, 601, 287, 299, 610, 281, 611, 612, 284, 617, 618, 292, 298, 619, 293, 306, 628, 284, 631, 297, 309, 635, 300, 308, 636, 294, 315, 637, 302, 329, 649, 312, 317, 650, 316, 321, 658, 313, 323, 659, 318, 331, 327, 331, 668, 324, 670, 671, 329, 672, 673, 329, 675, 332, 676, 677, 333, 678, 679, 127, 131, 334, 128, 135, 335, 130, 336, 337, 133, 338, 339, 133, 340, 341, 132, 342, 343, 344, 345, 346, 347, 136, 138, 348, 139, 142, 350, 140, 351, 352, 141, 143, 353, 147, 355, 356, 146, 357, 358, 359, 360, 361, 145, 149, 362, 364, 365, 366, 151, 152, 367, 150, 368, 369, 156, 371, 372, 373, 374, 154, 158, 377, 157, 160, 378, 159, 379, 380, 382, 383, 161, 162, 384, 388, 389, 390, 391, 392, 393, 164, 165, 395, 167, 397, 398, 168, 170, 400, 169, 401, 402, 171, 172, 403, 406, 407, 408, 409, 410, 411, 174, 175, 412, 176, 177, 413, 414, 415, 416, 417, 418, 419, 179, 180, 421, 181, 422, 423, 183, 184, 185, 186, 425, 187, 426, 188, 427, 190, 428, 429, 189, 430, 189, 431, 432, 193, 192, 195, 434, 194, 435, 436, 437, 197, 198, 438, 440, 442, 443, 444, 445, 446, 447, 200, 202, 448, 201, 449, 450, 203, 204, 451, 453, 454, 455, 456, 457, 458, 206, 207, 459, 208, 460, 461, 211, 462, 463, 215, 218, 465, 212, 216, 220, 466, 468, 469, 217, 467, 214, 222, 226, 470, 232, 471, 225, 472, 473, 228, 474, 475, 223, 230, 476, 479, 480, 481, 224, 229, 482, 238, 483, 484, 239, 240, 485, 250, 488, 489, 490, 491, 492, 233, 246, 493, 494, 495, 496, 245, 497, 498, 235, 243, 499, 236, 500, 501, 241, 244, 502, 237, 503, 504, 251, 252, 507, 255, 256, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 248, 249, 518, 257, 519, 520, 262, 522, 523, 253, 525, 526, 527, 528, 529, 530, 531, 532, 259, 533, 534, 260, 264, 535, 536, 537, 538, 539, 540, 541, 545, 546, 261, 263, 548, 267, 549, 550, 266, 551, 552, 265, 553, 554, 269, 557, 558, 274, 561, 562, 559, 560, 271, 273, 565, 568, 569, 272, 277, 570, 571, 276, 572, 574, 575, 576, 281, 579, 580, 581, 582, 282, 285, 586, 280, 289, 587, 286, 292, 588, 589, 590, 591, 291, 594, 595, 288, 300, 596, 290, 597, 598, 599, 600, 303, 304, 602, 302, 603, 604, 299, 301, 605, 296, 305, 606, 607, 608, 609, 306, 307, 613, 309, 311, 614, 310, 615, 616, 620, 621, 622, 623, 624, 625, 626, 627, 318, 629, 630, 314, 632, 633, 317, 320, 634, 324, 638, 639, 641, 642, 643, 319, 321, 644, 315, 326, 645, 330, 646, 647, 322, 323, 648, 327, 325, 651, 652, 653, 654, 655, 328, 656, 657, 332, 660, 661, 662, 663, 664, 665, 333, 666, 667, 669 }, order { single, single, single, single, double, double, double, double, double, single, single, double, single, single, double, double, single, single, double, single, single, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, single, single, 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, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 125, above 66, top 127, bottom 131, below 334, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 65, top 128, bottom 135, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 136, above 68, top 138, bottom 134, below 348, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 67, top 139, bottom 142, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 137, top 143, bottom 141, below 353, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 70, top 149, bottom 144, below 362, parity counterclockwise, type tetrahedral }, tetrahedral { center 148, above 69, top 151, bottom 152, below 367, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 72, top 158, bottom 153, below 377, parity counterclockwise, type tetrahedral }, tetrahedral { center 155, above 71, top 157, bottom 160, below 378, parity clockwise, type tetrahedral }, tetrahedral { center 163, above 73, top 164, bottom 165, below 395, parity clockwise, type tetrahedral }, tetrahedral { center 166, above 74, top 168, bottom 170, below 400, parity clockwise, type tetrahedral }, tetrahedral { center 173, above 75, top 174, bottom 175, below 412, parity clockwise, type tetrahedral }, tetrahedral { center 178, above 76, top 179, bottom 180, below 421, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 77, top 185, bottom 186, below 425, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 78, top 192, bottom 195, below 434, parity clockwise, type tetrahedral }, tetrahedral { center 199, above 81, top 200, bottom 202, below 448, parity clockwise, type tetrahedral }, tetrahedral { center 205, above 82, top 206, bottom 207, below 459, parity clockwise, type tetrahedral }, tetrahedral { center 209, above 83, top 215, bottom 218, below 465, parity clockwise, type tetrahedral }, tetrahedral { center 210, above 212, top 220, bottom 216, below 466, parity counterclockwise, type tetrahedral }, tetrahedral { center 212, above 84, top 210, bottom 217, below 467, parity clockwise, type tetrahedral }, tetrahedral { center 213, above 214, top 226, bottom 222, below 470, parity counterclockwise, type tetrahedral }, tetrahedral { center 214, above 85, top 213, bottom 232, below 471, parity clockwise, type tetrahedral }, tetrahedral { center 219, above 86, top 223, bottom 230, below 476, parity clockwise, type tetrahedral }, tetrahedral { center 221, above 88, top 229, bottom 224, below 482, parity counterclockwise, type tetrahedral }, tetrahedral { center 227, above 89, top 233, bottom 246, below 493, parity clockwise, type tetrahedral }, tetrahedral { center 231, above 91, top 235, bottom 243, below 499, parity clockwise, type tetrahedral }, tetrahedral { center 234, above 90, top 244, bottom 241, below 502, parity counterclockwise, type tetrahedral }, tetrahedral { center 242, above 94, top 248, bottom 249, below 518, parity clockwise, type tetrahedral }, tetrahedral { center 254, above 92, top 260, bottom 264, below 535, parity clockwise, type tetrahedral }, tetrahedral { center 258, above 97, top 263, bottom 261, below 548, parity counterclockwise, type tetrahedral }, tetrahedral { center 268, above 98, top 271, bottom 273, below 565, parity clockwise, type tetrahedral }, tetrahedral { center 272, above 100, top 276, bottom 270, below 572, parity counterclockwise, type tetrahedral }, tetrahedral { center 278, above 102, top 285, bottom 282, below 586, parity counterclockwise, type tetrahedral }, tetrahedral { center 280, above 104, top 289, bottom 279, below 587, parity counterclockwise, type tetrahedral }, tetrahedral { center 283, above 103, top 286, bottom 292, below 588, parity clockwise, type tetrahedral }, tetrahedral { center 287, above 105, top 288, bottom 300, below 596, parity clockwise, type tetrahedral }, tetrahedral { center 293, above 109, top 301, bottom 299, below 605, parity counterclockwise, type tetrahedral }, tetrahedral { center 294, above 113, top 305, bottom 296, below 606, parity counterclockwise, type tetrahedral }, tetrahedral { center 297, above 111, top 307, bottom 306, below 613, parity counterclockwise, type tetrahedral }, tetrahedral { center 298, above 108, top 311, bottom 309, below 614, parity counterclockwise, type tetrahedral }, tetrahedral { center 308, above 112, top 320, bottom 317, below 634, parity counterclockwise, type tetrahedral }, tetrahedral { center 312, above 115, top 319, bottom 321, below 644, parity clockwise, type tetrahedral }, tetrahedral { center 313, above 117, top 326, bottom 315, below 645, parity counterclockwise, type tetrahedral }, tetrahedral { center 316, above 116, top 322, bottom 323, below 648, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 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 }, conformers { { x { { 872939, 10, -4 }, { 457247, 10, -4 }, { 72413, 10, -4 }, { 68204, 10, -4 }, { 84856, 10, -4 }, { 110837, 10, -4 }, { 46056, 10, -4 }, { 26166, 10, -4 }, { 24356, 10, -4 }, { 119497, 10, -4 }, { 136818, 10, -4 }, { 73635, 10, -4 }, { 93526, 10, -4 }, { 91715, 10, -4 }, { 4561, 10, -3 }, { 171459, 10, -4 }, { 180119, 10, -4 }, { 162799, 10, -4 }, { 154138, 10, -4 }, { 21476, 10, -3 }, { 2061, 10, -2 }, { 232081, 10, -4 }, { 266722, 10, -4 }, { 275382, 10, -4 }, { 301363, 10, -4 }, { 327343, 10, -4 }, { 924901, 10, -4 }, { 353324, 10, -4 }, { 89892, 10, -3 }, { 379305, 10, -4 }, { 950882, 10, -4 }, { 872939, 10, -4 }, { 846959, 10, -4 }, { 361984, 10, -4 }, { 405286, 10, -4 }, { 820978, 10, -4 }, { 344664, 10, -4 }, { 90758, 10, -3 }, { 794997, 10, -4 }, { 89026, 10, -3 }, { 431266, 10, -4 }, { 769016, 10, -4 }, { 439927, 10, -4 }, { 457247, 10, -4 }, { 422606, 10, -4 }, { 743036, 10, -4 }, { 760356, 10, -4 }, { 483228, 10, -4 }, { 769016, 10, -4 }, { 509209, 10, -4 }, { 751696, 10, -4 }, { 587151, 10, -4 }, { 613132, 10, -4 }, { 56117, 10, -3 }, { 535189, 10, -4 }, { 717055, 10, -4 }, { 639113, 10, -4 }, { 665093, 10, -4 }, { 691074, 10, -4 }, { 578491, 10, -4 }, { 569831, 10, -4 }, { 55251, 10, -3 }, { 656433, 10, -4 }, { 682414, 10, -4 }, { 67061, 10, -4 }, { 52381, 10, -4 }, { 93516, 10, -4 }, { 60069, 10, -4 }, { 119497, 10, -4 }, { 57812, 10, -4 }, { 145478, 10, -4 }, { 655, 10, -2 }, { 162799, 10, -4 }, { 188779, 10, -4 }, { 2061, 10, -2 }, { 22342, 10, -3 }, { 240741, 10, -4 }, { 258061, 10, -4 }, { 267197, 10, -4 }, { 268888, 10, -4 }, { 284042, 10, -4 }, { 310023, 10, -4 }, { 336004, 10, -4 }, { 90758, 10, -3 }, { 933561, 10, -4 }, { 361984, 10, -4 }, { 336004, 10, -4 }, { 8816, 10, -2 }, { 387965, 10, -4 }, { 855619, 10, -4 }, { 829638, 10, -4 }, { 413946, 10, -4 }, { 959542, 10, -4 }, { 803657, 10, -4 }, { 344664, 10, -4 }, { 327343, 10, -4 }, { 777677, 10, -4 }, { 439927, 10, -4 }, { 829638, 10, -4 }, { 760356, 10, -4 }, { 803657, 10, -4 }, { 465907, 10, -4 }, { 491888, 10, -4 }, { 743036, 10, -4 }, { 595811, 10, -4 }, { 743036, 10, -4 }, { 812318, 10, -4 }, { 517869, 10, -4 }, { 569831, 10, -4 }, { 794997, 10, -4 }, { 54385, 10, -3 }, { 621792, 10, -4 }, { 725715, 10, -4 }, { 517869, 10, -4 }, { 647773, 10, -4 }, { 673754, 10, -4 }, { 699734, 10, -4 }, { 744081, 10, -4 }, { 758862, 10, -4 }, { 595811, 10, -4 }, { 526529, 10, -4 }, { 509209, 10, -4 }, { 673754, 10, -4 }, { 699734, 10, -4 }, { 55471, 10, -4 }, { 76196, 10, -4 }, { 47381, 10, -4 }, { 75151, 10, -4 }, { 60369, 10, -4 }, { 3929, 10, -3 }, { 64982, 10, -4 }, { 42381, 10, -4 }, { 65369, 10, -4 }, { 58259, 10, -4 }, { 84856, 10, -4 }, { 54191, 10, -4 }, { 102177, 10, -4 }, { 44246, 10, -4 }, { 102177, 10, -4 }, { 40179, 10, -4 }, { 93516, 10, -4 }, { 110837, 10, -4 }, { 110837, 10, -4 }, { 56002, 10, -4 }, { 6188, 10, -3 }, { 93516, 10, -4 }, { 30233, 10, -4 }, { 128158, 10, -4 }, { 71825, 10, -4 }, { 77703, 10, -4 }, { 128158, 10, -4 }, { 136818, 10, -4 }, { 6369, 10, -3 }, { 59623, 10, -4 }, { 154138, 10, -4 }, { 87648, 10, -4 }, { 154138, 10, -4 }, { 49677, 10, -4 }, { 162799, 10, -4 }, { 162799, 10, -4 }, { 162799, 10, -4 }, { 171459, 10, -4 }, { 171459, 10, -4 }, { 171459, 10, -4 }, { 180119, 10, -4 }, { 19744, 10, -3 }, { 162799, 10, -4 }, { 19744, 10, -3 }, { 2061, 10, -2 }, { 2061, 10, -2 }, { 2061, 10, -2 }, { 21476, 10, -3 }, { 21476, 10, -3 }, { 22342, 10, -3 }, { 21476, 10, -3 }, { 22342, 10, -3 }, { 232081, 10, -4 }, { 22342, 10, -3 }, { 21476, 10, -3 }, { 232081, 10, -4 }, { 21476, 10, -3 }, { 249401, 10, -4 }, { 22342, 10, -3 }, { 2061, 10, -2 }, { 249401, 10, -4 }, { 258061, 10, -4 }, { 22342, 10, -3 }, { 2061, 10, -2 }, { 21476, 10, -3 }, { 258061, 10, -4 }, { 266722, 10, -4 }, { 266722, 10, -4 }, { 259107, 10, -4 }, { 258061, 10, -4 }, { 275382, 10, -4 }, { 273888, 10, -4 }, { 249401, 10, -4 }, { 258061, 10, -4 }, { 292702, 10, -4 }, { 292702, 10, -4 }, { 297702, 10, -4 }, { 301363, 10, -4 }, { 292702, 10, -4 }, { 307702, 10, -4 }, { 318683, 10, -4 }, { 318683, 10, -4 }, { 327343, 10, -4 }, { 327343, 10, -4 }, { 344664, 10, -4 }, { 916241, 10, -4 }, { 327343, 10, -4 }, { 916241, 10, -4 }, { 942221, 10, -4 }, { 942221, 10, -4 }, { 344664, 10, -4 }, { 924901, 10, -4 }, { 924901, 10, -4 }, { 353324, 10, -4 }, { 370645, 10, -4 }, { 90758, 10, -3 }, { 89026, 10, -3 }, { 950882, 10, -4 }, { 370645, 10, -4 }, { 89892, 10, -3 }, { 353324, 10, -4 }, { 933561, 10, -4 }, { 396625, 10, -4 }, { 924901, 10, -4 }, { 89026, 10, -3 }, { 379305, 10, -4 }, { 838298, 10, -4 }, { 950882, 10, -4 }, { 396625, 10, -4 }, { 864279, 10, -4 }, { 838298, 10, -4 }, { 401625, 10, -4 }, { 843298, 10, -4 }, { 950882, 10, -4 }, { 379305, 10, -4 }, { 361984, 10, -4 }, { 872939, 10, -4 }, { 812318, 10, -4 }, { 846959, 10, -4 }, { 864279, 10, -4 }, { 89892, 10, -3 }, { 405286, 10, -4 }, { 336004, 10, -4 }, { 812318, 10, -4 }, { 820978, 10, -4 }, { 353324, 10, -4 }, { 396625, 10, -4 }, { 411625, 10, -4 }, { 820978, 10, -4 }, { 422606, 10, -4 }, { 838298, 10, -4 }, { 853298, 10, -4 }, { 872939, 10, -4 }, { 786337, 10, -4 }, { 820978, 10, -4 }, { 422606, 10, -4 }, { 794997, 10, -4 }, { 89892, 10, -3 }, { 786337, 10, -4 }, { 431266, 10, -4 }, { 794997, 10, -4 }, { 431266, 10, -4 }, { 829638, 10, -4 }, { 448587, 10, -4 }, { 794997, 10, -4 }, { 769016, 10, -4 }, { 448587, 10, -4 }, { 760356, 10, -4 }, { 457247, 10, -4 }, { 431266, 10, -4 }, { 8816, 10, -2 }, { 751696, 10, -4 }, { 457247, 10, -4 }, { 474568, 10, -4 }, { 751696, 10, -4 }, { 751696, 10, -4 }, { 751696, 10, -4 }, { 483228, 10, -4 }, { 500548, 10, -4 }, { 803657, 10, -4 }, { 474568, 10, -4 }, { 500548, 10, -4 }, { 604472, 10, -4 }, { 604472, 10, -4 }, { 760356, 10, -4 }, { 609472, 10, -4 }, { 509209, 10, -4 }, { 509209, 10, -4 }, { 578491, 10, -4 }, { 734375, 10, -4 }, { 465907, 10, -4 }, { 743036, 10, -4 }, { 55251, 10, -3 }, { 526529, 10, -4 }, { 587151, 10, -4 }, { 613132, 10, -4 }, { 578491, 10, -4 }, { 509209, 10, -4 }, { 604472, 10, -4 }, { 619472, 10, -4 }, { 734375, 10, -4 }, { 56117, 10, -3 }, { 55251, 10, -3 }, { 630452, 10, -4 }, { 535189, 10, -4 }, { 587151, 10, -4 }, { 526529, 10, -4 }, { 656433, 10, -4 }, { 708395, 10, -4 }, { 56117, 10, -3 }, { 717055, 10, -4 }, { 682414, 10, -4 }, { 639113, 10, -4 }, { 743036, 10, -4 }, { 656433, 10, -4 }, { 630452, 10, -4 }, { 665093, 10, -4 }, { 682414, 10, -4 }, { 691074, 10, -4 }, { 587151, 10, -4 }, { 665093, 10, -4 }, { 708395, 10, -4 }, { 752171, 10, -4 }, { 691074, 10, -4 }, { 517869, 10, -4 }, { 56117, 10, -3 }, { 753862, 10, -4 }, { 665093, 10, -4 }, { 691074, 10, -4 }, { 59855, 10, -4 }, { 75872, 10, -4 }, { 43232, 10, -4 }, { 51529, 10, -4 }, { 75799, 10, -4 }, { 81351, 10, -4 }, { 56221, 10, -4 }, { 55353, 10, -4 }, { 33627, 10, -4 }, { 36191, 10, -4 }, { 43029, 10, -4 }, { 36316, 10, -4 }, { 59705, 10, -4 }, { 67285, 10, -4 }, { 51669, 10, -4 }, { 93516, 10, -4 }, { 102177, 10, -4 }, { 3823, 10, -3 }, { 44678, 10, -4 }, { 107546, 10, -4 }, { 66235, 10, -4 }, { 46194, 10, -4 }, { 39746, 10, -4 }, { 87411, 10, -4 }, { 91396, 10, -4 }, { 113937, 10, -4 }, { 116206, 10, -4 }, { 107737, 10, -4 }, { 55714, 10, -4 }, { 119497, 10, -4 }, { 99716, 10, -4 }, { 93516, 10, -4 }, { 87316, 10, -4 }, { 122788, 10, -4 }, { 70116, 10, -4 }, { 77397, 10, -4 }, { 51646, 10, -4 }, { 79412, 10, -4 }, { 7213, 10, -3 }, { 130278, 10, -4 }, { 134263, 10, -4 }, { 2, 10, 0 }, { 145478, 10, -4 }, { 65789, 10, -4 }, { 154138, 10, -4 }, { 152018, 10, -4 }, { 148033, 10, -4 }, { 119497, 10, -4 }, { 43662, 10, -4 }, { 5011, 10, -3 }, { 168168, 10, -4 }, { 62979, 10, -4 }, { 71667, 10, -4 }, { 99692, 10, -4 }, { 168999, 10, -4 }, { 162799, 10, -4 }, { 156599, 10, -4 }, { 168359, 10, -4 }, { 176828, 10, -4 }, { 174559, 10, -4 }, { 157429, 10, -4 }, { 166089, 10, -4 }, { 39444, 10, -4 }, { 173579, 10, -4 }, { 177565, 10, -4 }, { 188779, 10, -4 }, { 19207, 10, -3 }, { 195319, 10, -4 }, { 191334, 10, -4 }, { 2061, 10, -2 }, { 157429, 10, -4 }, { 20073, 10, -3 }, { 2123, 10, -2 }, { 2061, 10, -2 }, { 1999, 10, -2 }, { 21166, 10, -3 }, { 220129, 10, -4 }, { 21786, 10, -3 }, { 21476, 10, -3 }, { 22879, 10, -3 }, { 22962, 10, -3 }, { 22342, 10, -3 }, { 21722, 10, -3 }, { 228981, 10, -4 }, { 23745, 10, -3 }, { 235181, 10, -4 }, { 22879, 10, -3 }, { 22879, 10, -3 }, { 21264, 10, -3 }, { 208654, 10, -4 }, { 240741, 10, -4 }, { 249401, 10, -4 }, { 22879, 10, -3 }, { 20073, 10, -3 }, { 243295, 10, -4 }, { 247281, 10, -4 }, { 22879, 10, -3 }, { 20073, 10, -3 }, { 21476, 10, -3 }, { 252692, 10, -4 }, { 261352, 10, -4 }, { 272827, 10, -4 }, { 268842, 10, -4 }, { 254499, 10, -4 }, { 263431, 10, -4 }, { 27141, 10, -3 }, { 280054, 10, -4 }, { 284042, 10, -4 }, { 246301, 10, -4 }, { 244032, 10, -4 }, { 252501, 10, -4 }, { 264261, 10, -4 }, { 258061, 10, -4 }, { 251861, 10, -4 }, { 287333, 10, -4 }, { 286876, 10, -4 }, { 298691, 10, -4 }, { 291502, 10, -4 }, { 310023, 10, -4 }, { 287333, 10, -4 }, { 289602, 10, -4 }, { 298072, 10, -4 }, { 307702, 10, -4 }, { 313902, 10, -4 }, { 307702, 10, -4 }, { 318683, 10, -4 }, { 316563, 10, -4 }, { 312577, 10, -4 }, { 329464, 10, -4 }, { 333449, 10, -4 }, { 336004, 10, -4 }, { 339295, 10, -4 }, { 910871, 10, -4 }, { 92161, 10, -3 }, { 325223, 10, -4 }, { 321238, 10, -4 }, { 936852, 10, -4 }, { 942221, 10, -4 }, { 338558, 10, -4 }, { 342543, 10, -4 }, { 927021, 10, -4 }, { 931007, 10, -4 }, { 370645, 10, -4 }, { 90758, 10, -3 }, { 933561, 10, -4 }, { 91068, 10, -3 }, { 902211, 10, -4 }, { 90448, 10, -3 }, { 884891, 10, -4 }, { 956987, 10, -4 }, { 953002, 10, -4 }, { 365275, 10, -4 }, { 361984, 10, -4 }, { 341373, 10, -4 }, { 35943, 10, -3 }, { 355445, 10, -4 }, { 930461, 10, -4 }, { 928192, 10, -4 }, { 936661, 10, -4 }, { 396625, 10, -4 }, { 931101, 10, -4 }, { 924901, 10, -4 }, { 918701, 10, -4 }, { 884154, 10, -4 }, { 888139, 10, -4 }, { 832929, 10, -4 }, { 390799, 10, -4 }, { 402614, 10, -4 }, { 85891, 10, -3 }, { 832472, 10, -4 }, { 844287, 10, -4 }, { 8816, 10, -2 }, { 387965, 10, -4 }, { 395425, 10, -4 }, { 846398, 10, -4 }, { 944682, 10, -4 }, { 950882, 10, -4 }, { 957082, 10, -4 }, { 382405, 10, -4 }, { 384674, 10, -4 }, { 376205, 10, -4 }, { 365084, 10, -4 }, { 356615, 10, -4 }, { 358884, 10, -4 }, { 806948, 10, -4 }, { 862159, 10, -4 }, { 858173, 10, -4 }, { 855619, 10, -4 }, { 905026, 10, -4 }, { 901041, 10, -4 }, { 829638, 10, -4 }, { 810197, 10, -4 }, { 806212, 10, -4 }, { 391256, 10, -4 }, { 393525, 10, -4 }, { 401995, 10, -4 }, { 411625, 10, -4 }, { 417825, 10, -4 }, { 411625, 10, -4 }, { 823098, 10, -4 }, { 827084, 10, -4 }, { 422606, 10, -4 }, { 832929, 10, -4 }, { 835198, 10, -4 }, { 843668, 10, -4 }, { 853298, 10, -4 }, { 859498, 10, -4 }, { 853298, 10, -4 }, { 413946, 10, -4 }, { 964911, 10, -4 }, { 959542, 10, -4 }, { 87506, 10, -3 }, { 879045, 10, -4 }, { 803657, 10, -4 }, { 780967, 10, -4 }, { 818857, 10, -4 }, { 814872, 10, -4 }, { 420486, 10, -4 }, { 4165, 10, -2 }, { 780231, 10, -4 }, { 784216, 10, -4 }, { 344664, 10, -4 }, { 350033, 10, -4 }, { 801103, 10, -4 }, { 797118, 10, -4 }, { 831759, 10, -4 }, { 835744, 10, -4 }, { 433387, 10, -4 }, { 437372, 10, -4 }, { 777677, 10, -4 }, { 327343, 10, -4 }, { 448587, 10, -4 }, { 439927, 10, -4 }, { 361984, 10, -4 }, { 788891, 10, -4 }, { 792877, 10, -4 }, { 442481, 10, -4 }, { 446466, 10, -4 }, { 754987, 10, -4 }, { 90758, 10, -3 }, { 8847, 10, -2 }, { 886969, 10, -4 }, { 8785, 10, -2 }, { 835007, 10, -4 }, { 824269, 10, -4 }, { 749575, 10, -4 }, { 74559, 10, -3 }, { 463353, 10, -4 }, { 459368, 10, -4 }, { 765725, 10, -4 }, { 809027, 10, -4 }, { 465907, 10, -4 }, { 474568, 10, -4 }, { 746327, 10, -4 }, { 495179, 10, -4 }, { 480768, 10, -4 }, { 474568, 10, -4 }, { 468368, 10, -4 }, { 439927, 10, -4 }, { 491888, 10, -4 }, { 494443, 10, -4 }, { 498428, 10, -4 }, { 599102, 10, -4 }, { 598645, 10, -4 }, { 61046, 10, -3 }, { 764341, 10, -4 }, { 756371, 10, -4 }, { 737666, 10, -4 }, { 603272, 10, -4 }, { 515315, 10, -4 }, { 511329, 10, -4 }, { 573121, 10, -4 }, { 729006, 10, -4 }, { 462807, 10, -4 }, { 471277, 10, -4 }, { 469007, 10, -4 }, { 595811, 10, -4 }, { 743036, 10, -4 }, { 737666, 10, -4 }, { 547141, 10, -4 }, { 52116, 10, -3 }, { 57637, 10, -3 }, { 572385, 10, -4 }, { 812318, 10, -4 }, { 817687, 10, -4 }, { 517869, 10, -4 }, { 503103, 10, -4 }, { 507088, 10, -4 }, { 599102, 10, -4 }, { 601371, 10, -4 }, { 609841, 10, -4 }, { 619472, 10, -4 }, { 625672, 10, -4 }, { 619472, 10, -4 }, { 569831, 10, -4 }, { 732255, 10, -4 }, { 72827, 10, -3 }, { 794997, 10, -4 }, { 546404, 10, -4 }, { 550389, 10, -4 }, { 625083, 10, -4 }, { 54385, 10, -3 }, { 621792, 10, -4 }, { 725715, 10, -4 }, { 589272, 10, -4 }, { 593257, 10, -4 }, { 774386, 10, -4 }, { 532729, 10, -4 }, { 526529, 10, -4 }, { 520329, 10, -4 }, { 651064, 10, -4 }, { 703025, 10, -4 }, { 567276, 10, -4 }, { 563291, 10, -4 }, { 677044, 10, -4 }, { 523238, 10, -4 }, { 647773, 10, -4 }, { 650327, 10, -4 }, { 654313, 10, -4 }, { 636652, 10, -4 }, { 630452, 10, -4 }, { 624252, 10, -4 }, { 680293, 10, -4 }, { 676308, 10, -4 }, { 673754, 10, -4 }, { 699734, 10, -4 }, { 671199, 10, -4 }, { 667214, 10, -4 }, { 702195, 10, -4 }, { 708395, 10, -4 }, { 714595, 10, -4 }, { 75346, 10, -3 }, { 693195, 10, -4 }, { 69718, 10, -3 }, { 765028, 10, -4 }, { 756384, 10, -4 }, { 595811, 10, -4 }, { 601181, 10, -4 }, { 526529, 10, -4 }, { 531899, 10, -4 }, { 569831, 10, -4 }, { 509209, 10, -4 }, { 673754, 10, -4 }, { 679123, 10, -4 }, { 699734, 10, -4 }, { 705104, 10, -4 } }, y { { -43953, 10, -4 }, { -53953, 10, -4 }, { 36587, 10, -4 }, { 49541, 10, -4 }, { 31047, 10, -4 }, { 6047, 10, -4 }, { 77993, 10, -4 }, { 80084, 10, -4 }, { 62858, 10, -4 }, { 1047, 10, -4 }, { 31047, 10, -4 }, { 101218, 10, -4 }, { 99128, 10, -4 }, { 81902, 10, -4 }, { 12158, 10, -3 }, { 21047, 10, -4 }, { 16047, 10, -4 }, { -23953, 10, -4 }, { -8953, 10, -4 }, { 6047, 10, -4 }, { -28953, 10, -4 }, { -53953, 10, -4 }, { -43953, 10, -4 }, { -38953, 10, -4 }, { -13953, 10, -4 }, { -38953, 10, -4 }, { -83953, 10, -4 }, { -13953, 10, -4 }, { -58953, 10, -4 }, { -38953, 10, -4 }, { -58953, 10, -4 }, { -83953, 10, -4 }, { -58953, 10, -4 }, { -58953, 10, -4 }, { -13953, 10, -4 }, { -83953, 10, -4 }, { -58953, 10, -4 }, { -103953, 10, -4 }, { -58953, 10, -4 }, { -103953, 10, -4 }, { -38953, 10, -4 }, { -83953, 10, -4 }, { 6047, 10, -4 }, { -13953, 10, -4 }, { 6047, 10, -4 }, { -58953, 10, -4 }, { -88953, 10, -4 }, { -38953, 10, -4 }, { -43953, 10, -4 }, { -13953, 10, -4 }, { -23953, 10, -4 }, { -38953, 10, -4 }, { -13953, 10, -4 }, { -13953, 10, -4 }, { -38953, 10, -4 }, { -13953, 10, -4 }, { -38953, 10, -4 }, { -13953, 10, -4 }, { -38953, 10, -4 }, { 6047, 10, -4 }, { -58953, 10, -4 }, { -58953, 10, -4 }, { -58953, 10, -4 }, { 6047, 10, -4 }, { 20114, 10, -4 }, { 42496, 10, -4 }, { 16047, 10, -4 }, { 67812, 10, -4 }, { 21047, 10, -4 }, { 94173, 10, -4 }, { 16047, 10, -4 }, { 119489, 10, -4 }, { 6047, 10, -4 }, { 1047, 10, -4 }, { -8953, 10, -4 }, { -28953, 10, -4 }, { -38953, 10, -4 }, { -28953, 10, -4 }, { -54886, 10, -4 }, { -70977, 10, -4 }, { -23953, 10, -4 }, { -28953, 10, -4 }, { -23953, 10, -4 }, { -73953, 10, -4 }, { -68953, 10, -4 }, { -28953, 10, -4 }, { 6047, 10, -4 }, { -68953, 10, -4 }, { -23953, 10, -4 }, { -73953, 10, -4 }, { -68953, 10, -4 }, { -28953, 10, -4 }, { -73953, 10, -4 }, { -73953, 10, -4 }, { 21047, 10, -4 }, { 21047, 10, -4 }, { -68953, 10, -4 }, { -23953, 10, -4 }, { -28953, 10, -4 }, { -58953, 10, -4 }, { -103953, 10, -4 }, { -28953, 10, -4 }, { -23953, 10, -4 }, { -38953, 10, -4 }, { -23953, 10, -4 }, { -88953, 10, -4 }, { -118953, 10, -4 }, { -28953, 10, -4 }, { -28953, 10, -4 }, { -118953, 10, -4 }, { -23953, 10, -4 }, { -28953, 10, -4 }, { -28953, 10, -4 }, { -58953, 10, -4 }, { -23953, 10, -4 }, { -28953, 10, -4 }, { -23953, 10, -4 }, { 992, 10, -4 }, { -5589, 10, -4 }, { 6047, 10, -4 }, { -73953, 10, -4 }, { -73953, 10, -4 }, { -58953, 10, -4 }, { 6047, 10, -4 }, { 32986, 10, -4 }, { 16047, 10, -4 }, { 27108, 10, -4 }, { 6102, 10, -4 }, { 12683, 10, -4 }, { 32986, 10, -4 }, { 29896, 10, -4 }, { 42496, 10, -4 }, { 4023, 10, -4 }, { 50587, 10, -4 }, { 21047, 10, -4 }, { 59722, 10, -4 }, { 21047, 10, -4 }, { 60767, 10, -4 }, { 31047, 10, -4 }, { 69903, 10, -4 }, { 36047, 10, -4 }, { 16047, 10, -4 }, { 36047, 10, -4 }, { 76948, 10, -4 }, { 85038, 10, -4 }, { 46047, 10, -4 }, { 70948, 10, -4 }, { 16047, 10, -4 }, { 83993, 10, -4 }, { 92083, 10, -4 }, { 6047, 10, -4 }, { 21047, 10, -4 }, { 102264, 10, -4 }, { 111399, 10, -4 }, { 21047, 10, -4 }, { 91038, 10, -4 }, { 31047, 10, -4 }, { 112444, 10, -4 }, { 36047, 10, -4 }, { 16047, 10, -4 }, { 46047, 10, -4 }, { 31047, 10, -4 }, { 1047, 10, -4 }, { -8953, 10, -4 }, { 6047, 10, -4 }, { 6047, 10, -4 }, { -13953, 10, -4 }, { 16047, 10, -4 }, { 21047, 10, -4 }, { 1047, 10, -4 }, { 31047, 10, -4 }, { 16047, 10, -4 }, { -13953, 10, -4 }, { -8953, 10, -4 }, { -23953, 10, -4 }, { 1047, 10, -4 }, { -13953, 10, -4 }, { -38953, 10, -4 }, { -43953, 10, -4 }, { -43953, 10, -4 }, { -53953, 10, -4 }, { -43953, 10, -4 }, { -58953, 10, -4 }, { -58953, 10, -4 }, { -53953, 10, -4 }, { -38953, 10, -4 }, { -68953, 10, -4 }, { -68953, 10, -4 }, { -73953, 10, -4 }, { -58953, 10, -4 }, { -23953, 10, -4 }, { -13953, 10, -4 }, { -68898, 10, -4 }, { -8953, 10, -4 }, { -28953, 10, -4 }, { -62317, 10, -4 }, { -13953, 10, -4 }, { 1047, 10, -4 }, { -28953, 10, -4 }, { -38953, 10, -4 }, { -47613, 10, -4 }, { -23953, 10, -4 }, { -56274, 10, -4 }, { -47613, 10, -4 }, { -23953, 10, -4 }, { -13953, 10, -4 }, { -28953, 10, -4 }, { -8953, 10, -4 }, { -28953, 10, -4 }, { -58953, 10, -4 }, { 1047, 10, -4 }, { -68953, 10, -4 }, { -83953, 10, -4 }, { -73953, 10, -4 }, { -38953, 10, -4 }, { -53953, 10, -4 }, { -73953, 10, -4 }, { -23953, 10, -4 }, { -23953, 10, -4 }, { -53953, 10, -4 }, { -73953, 10, -4 }, { -88953, 10, -4 }, { -13953, 10, -4 }, { -68953, 10, -4 }, { -43953, 10, -4 }, { -88953, 10, -4 }, { -28953, 10, -4 }, { -43953, 10, -4 }, { -83953, 10, -4 }, { -28953, 10, -4 }, { -73953, 10, -4 }, { -68953, 10, -4 }, { -38953, 10, -4 }, { -68953, 10, -4 }, { -83953, 10, -4 }, { -47613, 10, -4 }, { -92613, 10, -4 }, { -98953, 10, -4 }, { -8953, 10, -4 }, { -8953, 10, -4 }, { -73953, 10, -4 }, { -68953, 10, -4 }, { -68953, 10, -4 }, { -58953, 10, -4 }, { -88953, 10, -4 }, { -23953, 10, -4 }, { 16047, 10, -4 }, { -58953, 10, -4 }, { -73953, 10, -4 }, { -53953, 10, -4 }, { -56274, 10, -4 }, { -47613, 10, -4 }, { -53953, 10, -4 }, { -23953, 10, -4 }, { -101274, 10, -4 }, { -92613, 10, -4 }, { -53953, 10, -4 }, { -73953, 10, -4 }, { -43953, 10, -4 }, { -13953, 10, -4 }, { -68953, 10, -4 }, { -98953, 10, -4 }, { -83953, 10, -4 }, { -28953, 10, -4 }, { -88953, 10, -4 }, { -8953, 10, -4 }, { -38953, 10, -4 }, { -28953, 10, -4 }, { -98953, 10, -4 }, { -73953, 10, -4 }, { -38953, 10, -4 }, { -68953, 10, -4 }, { -23953, 10, -4 }, { 1047, 10, -4 }, { -38953, 10, -4 }, { -73953, 10, -4 }, { -43953, 10, -4 }, { -23953, 10, -4 }, { -53953, 10, -4 }, { -43953, 10, -4 }, { -83953, 10, -4 }, { -28953, 10, -4 }, { -28953, 10, -4 }, { -113953, 10, -4 }, { -13953, 10, -4 }, { -38953, 10, -4 }, { -28953, 10, -4 }, { -38953, 10, -4 }, { -38953, 10, -4 }, { -47613, 10, -4 }, { -43953, 10, -4 }, { -23953, 10, -4 }, { -23953, 10, -4 }, { -23953, 10, -4 }, { -58953, 10, -4 }, { -28953, 10, -4 }, { -28953, 10, -4 }, { -23953, 10, -4 }, { -28953, 10, -4 }, { -23953, 10, -4 }, { -13953, 10, -4 }, { -53953, 10, -4 }, { -56274, 10, -4 }, { -47613, 10, -4 }, { -13953, 10, -4 }, { -23953, 10, -4 }, { -38953, 10, -4 }, { -23953, 10, -4 }, { -28953, 10, -4 }, { -8953, 10, -4 }, { -13953, 10, -4 }, { -28953, 10, -4 }, { -28953, 10, -4 }, { -43953, 10, -4 }, { -23953, 10, -4 }, { -23953, 10, -4 }, { -28953, 10, -4 }, { -8953, 10, -4 }, { -38953, 10, -4 }, { -13953, 10, -4 }, { -23953, 10, -4 }, { -13953, 10, -4 }, { -28953, 10, -4 }, { 1047, 10, -4 }, { -43953, 10, -4 }, { -38953, 10, -4 }, { -1302, 10, -3 }, { -8953, 10, -4 }, { -68953, 10, -4 }, { -53953, 10, -4 }, { 3071, 10, -4 }, { -53953, 10, -4 }, { 1047, 10, -4 }, { 3737, 10, -3 }, { 22238, 10, -4 }, { 225, 10, -2 }, { 225, 10, -2 }, { -64, 10, -4 }, { 6102, 10, -4 }, { 1729, 10, -3 }, { 9039, 10, -4 }, { 35508, 10, -4 }, { 27616, 10, -4 }, { 48662, 10, -4 }, { 43786, 10, -4 }, { 1501, 10, -4 }, { -1874, 10, -4 }, { 65386, 10, -4 }, { 9847, 10, -4 }, { 14847, 10, -4 }, { 59268, 10, -4 }, { 54582, 10, -4 }, { 27947, 10, -4 }, { 67164, 10, -4 }, { 71403, 10, -4 }, { 76088, 10, -4 }, { 37124, 10, -4 }, { 30221, 10, -4 }, { 30678, 10, -4 }, { 39147, 10, -4 }, { 41416, 10, -4 }, { 85686, 10, -4 }, { 27247, 10, -4 }, { 46047, 10, -4 }, { 52247, 10, -4 }, { 46047, 10, -4 }, { 12947, 10, -4 }, { 78033, 10, -4 }, { 81275, 10, -4 }, { 94821, 10, -4 }, { 98043, 10, -4 }, { 94801, 10, -4 }, { 221, 10, -4 }, { 7124, 10, -4 }, { 80732, 10, -4 }, { 9847, 10, -4 }, { 110751, 10, -4 }, { 14847, 10, -4 }, { 36873, 10, -4 }, { 2997, 10, -3 }, { -5153, 10, -4 }, { 110944, 10, -4 }, { 106259, 10, -4 }, { 39147, 10, -4 }, { 125153, 10, -4 }, { 118841, 10, -4 }, { 9848, 10, -3 }, { 46047, 10, -4 }, { 52247, 10, -4 }, { 46047, 10, -4 }, { 25678, 10, -4 }, { 27947, 10, -4 }, { 36416, 10, -4 }, { 2947, 10, -4 }, { -2053, 10, -4 }, { 122228, 10, -4 }, { -14779, 10, -4 }, { -7876, 10, -4 }, { -5153, 10, -4 }, { 9147, 10, -4 }, { 21873, 10, -4 }, { 1497, 10, -3 }, { 14847, 10, -4 }, { -27053, 10, -4 }, { -12053, 10, -4 }, { 31047, 10, -4 }, { 37247, 10, -4 }, { 31047, 10, -4 }, { 10678, 10, -4 }, { 12947, 10, -4 }, { 21416, 10, -4 }, { -7753, 10, -4 }, { -5853, 10, -4 }, { 1047, 10, -4 }, { 7247, 10, -4 }, { 1047, 10, -4 }, { -19322, 10, -4 }, { -17053, 10, -4 }, { -8584, 10, -4 }, { -25853, 10, -4 }, { -35853, 10, -4 }, { -38127, 10, -4 }, { -4503, 10, -3 }, { -32753, 10, -4 }, { -37753, 10, -4 }, { -55853, 10, -4 }, { -55853, 10, -4 }, { -52876, 10, -4 }, { -59779, 10, -4 }, { -72053, 10, -4 }, { -72053, 10, -4 }, { -80153, 10, -4 }, { -25853, 10, -4 }, { -20853, 10, -4 }, { -1503, 10, -3 }, { -8127, 10, -4 }, { -73047, 10, -4 }, { -5853, 10, -4 }, { -76641, 10, -4 }, { -61669, 10, -4 }, { -17753, 10, -4 }, { -8584, 10, -4 }, { -17053, 10, -4 }, { -19322, 10, -4 }, { 1047, 10, -4 }, { 7247, 10, -4 }, { 1047, 10, -4 }, { -32053, 10, -4 }, { -36833, 10, -4 }, { -37348, 10, -4 }, { -47613, 10, -4 }, { -35153, 10, -4 }, { -53174, 10, -4 }, { -61643, 10, -4 }, { -59374, 10, -4 }, { -53813, 10, -4 }, { -47613, 10, -4 }, { -41413, 10, -4 }, { -30153, 10, -4 }, { -8127, 10, -4 }, { -1503, 10, -3 }, { -14779, 10, -4 }, { -7876, 10, -4 }, { -17753, 10, -4 }, { -32053, 10, -4 }, { -62053, 10, -4 }, { -72053, 10, -4 }, { 6873, 10, -4 }, { -3, 10, -3 }, { -80853, 10, -4 }, { -67753, 10, -4 }, { -37876, 10, -4 }, { -44779, 10, -4 }, { -59779, 10, -4 }, { -52876, 10, -4 }, { -30153, 10, -4 }, { -80153, 10, -4 }, { -62753, 10, -4 }, { -48584, 10, -4 }, { -50853, 10, -4 }, { -59322, 10, -4 }, { -77053, 10, -4 }, { -9003, 10, -3 }, { -83127, 10, -4 }, { -17053, 10, -4 }, { -35153, 10, -4 }, { 2947, 10, -4 }, { -4503, 10, -3 }, { -38127, 10, -4 }, { -83584, 10, -4 }, { -92053, 10, -4 }, { -94322, 10, -4 }, { -22753, 10, -4 }, { -43953, 10, -4 }, { -37753, 10, -4 }, { -43953, 10, -4 }, { -82876, 10, -4 }, { -89779, 10, -4 }, { -77053, 10, -4 }, { -36833, 10, -4 }, { -37348, 10, -4 }, { -65853, 10, -4 }, { -81833, 10, -4 }, { -82348, 10, -4 }, { -62753, 10, -4 }, { -17753, 10, -4 }, { -47613, 10, -4 }, { -87244, 10, -4 }, { -98953, 10, -4 }, { -105153, 10, -4 }, { -98953, 10, -4 }, { -14322, 10, -4 }, { -5853, 10, -4 }, { -3584, 10, -4 }, { -3584, 10, -4 }, { -5853, 10, -4 }, { -14322, 10, -4 }, { -65853, 10, -4 }, { -53127, 10, -4 }, { -6003, 10, -3 }, { -80153, 10, -4 }, { -9003, 10, -3 }, { -83127, 10, -4 }, { -62753, 10, -4 }, { -53127, 10, -4 }, { -6003, 10, -3 }, { -53174, 10, -4 }, { -61643, 10, -4 }, { -59374, 10, -4 }, { -53813, 10, -4 }, { -47613, 10, -4 }, { -41413, 10, -4 }, { -59779, 10, -4 }, { -52876, 10, -4 }, { -30153, 10, -4 }, { -98174, 10, -4 }, { -106643, 10, -4 }, { -104374, 10, -4 }, { -98813, 10, -4 }, { -92613, 10, -4 }, { -86413, 10, -4 }, { -35153, 10, -4 }, { -70853, 10, -4 }, { -80153, 10, -4 }, { -59779, 10, -4 }, { -52876, 10, -4 }, { -80153, 10, -4 }, { -77053, 10, -4 }, { -38127, 10, -4 }, { -4503, 10, -3 }, { -8127, 10, -4 }, { -1503, 10, -3 }, { -82876, 10, -4 }, { -89779, 10, -4 }, { 27247, 10, -4 }, { 17947, 10, -4 }, { -9003, 10, -3 }, { -83127, 10, -4 }, { -44779, 10, -4 }, { -37876, 10, -4 }, { -14779, 10, -4 }, { -7876, 10, -4 }, { -62753, 10, -4 }, { 27247, 10, -4 }, { -22753, 10, -4 }, { -17753, 10, -4 }, { -65153, 10, -4 }, { -97876, 10, -4 }, { -104779, 10, -4 }, { -37876, 10, -4 }, { -44779, 10, -4 }, { -65853, 10, -4 }, { -110153, 10, -4 }, { -44322, 10, -4 }, { -35853, 10, -4 }, { -33584, 10, -4 }, { -25853, 10, -4 }, { -25853, 10, -4 }, { -68127, 10, -4 }, { -7503, 10, -3 }, { -4503, 10, -3 }, { -38127, 10, -4 }, { -55853, 10, -4 }, { -100853, 10, -4 }, { -35153, 10, -4 }, { -30153, 10, -4 }, { -47053, 10, -4 }, { -32053, 10, -4 }, { -13953, 10, -4 }, { -7753, 10, -4 }, { -13953, 10, -4 }, { 12247, 10, -4 }, { -17753, 10, -4 }, { -37876, 10, -4 }, { -44779, 10, -4 }, { -32053, 10, -4 }, { -36833, 10, -4 }, { -37348, 10, -4 }, { -34204, 10, -4 }, { -34204, 10, -4 }, { -42053, 10, -4 }, { -47613, 10, -4 }, { -4503, 10, -3 }, { -38127, 10, -4 }, { -20853, 10, -4 }, { -20853, 10, -4 }, { -64322, 10, -4 }, { -62053, 10, -4 }, { -53584, 10, -4 }, { -17753, 10, -4 }, { -95153, 10, -4 }, { -85853, 10, -4 }, { -32053, 10, -4 }, { -20853, 10, -4 }, { -8127, 10, -4 }, { -1503, 10, -3 }, { -125153, 10, -4 }, { -115853, 10, -4 }, { -35153, 10, -4 }, { -52876, 10, -4 }, { -59779, 10, -4 }, { -53174, 10, -4 }, { -61643, 10, -4 }, { -59374, 10, -4 }, { -53813, 10, -4 }, { -47613, 10, -4 }, { -41413, 10, -4 }, { -35153, 10, -4 }, { -8127, 10, -4 }, { -1503, 10, -3 }, { -125153, 10, -4 }, { -37876, 10, -4 }, { -44779, 10, -4 }, { -20853, 10, -4 }, { -17753, 10, -4 }, { -35153, 10, -4 }, { -35153, 10, -4 }, { -14779, 10, -4 }, { -7876, 10, -4 }, { -40853, 10, -4 }, { -13953, 10, -4 }, { -7753, 10, -4 }, { -13953, 10, -4 }, { -32053, 10, -4 }, { -32053, 10, -4 }, { -4503, 10, -3 }, { -38127, 10, -4 }, { -20853, 10, -4 }, { -55853, 10, -4 }, { -17753, 10, -4 }, { -37876, 10, -4 }, { -44779, 10, -4 }, { -13953, 10, -4 }, { -7753, 10, -4 }, { -13953, 10, -4 }, { -8127, 10, -4 }, { -1503, 10, -3 }, { -35153, 10, -4 }, { -17753, 10, -4 }, { -4503, 10, -3 }, { -38127, 10, -4 }, { -38953, 10, -4 }, { -45153, 10, -4 }, { -38953, 10, -4 }, { -19085, 10, -4 }, { -14779, 10, -4 }, { -7876, 10, -4 }, { -6237, 10, -4 }, { 8735, 10, -4 }, { 12247, 10, -4 }, { 2947, 10, -4 }, { -80153, 10, -4 }, { -70853, 10, -4 }, { -65153, 10, -4 }, { -80153, 10, -4 }, { -65153, 10, -4 }, { -55853, 10, -4 }, { 12247, 10, -4 }, { 2947, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, aromatic }, aid1 { 79, 79, 80, 80, 118, 118, 119, 119, 125, 126, 136, 137, 139, 145, 148, 154, 155, 163, 166, 173, 178, 181, 181, 182, 183, 184, 187, 188, 190, 191, 199, 205, 209, 210, 212, 213, 214, 219, 221, 227, 231, 234, 242, 254, 258, 268, 272, 278, 280, 283, 287, 293, 294, 297, 298, 308, 312, 313, 316, 318 }, aid2 { 190, 196, 193, 196, 318, 331, 327, 331, 131, 135, 68, 67, 143, 70, 69, 72, 71, 73, 74, 75, 76, 183, 184, 77, 187, 188, 189, 189, 193, 78, 81, 82, 83, 220, 84, 226, 85, 86, 88, 89, 91, 90, 94, 92, 97, 98, 100, 102, 104, 103, 105, 109, 113, 111, 108, 112, 115, 117, 116, 327 } } } } } }, 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 { 117, 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 71 }, { 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 66 }, { 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 166 }, { 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 '00000371F07FFE00600000000000000000000000000162C58B003000 0000000000000001F000001E04100800000D28E5DE06BF9897C99208A80335F77C0002802DB112 B009D981B870888A783EE0D9319460002EB602D8C827BF9F828E00000000000000000000000000 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 "(4S)-5-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1 -[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)- 5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S,2S)-1-carbamoyl-2-methy l-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-met hylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]-4-gua nidino-butyl]carbamoyl]-3-oxo-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amin o]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoy l]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3 -methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S) -1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-carboxy-butano yl]amino]-4-carboxy-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]ami no]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]am ino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]am ino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-p entanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-carbo xy-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-carbox y-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-5-guanidino -pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1 -[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)- 6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1- oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2- yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amin o]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxob utan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxop ropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-diox opentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1 ,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[ [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2 S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-4 -carboxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amin o]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopent yl]amino]-3-carboxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1- oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]a mino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-5-carbamimidamid o-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-4- methyl-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-4-(methylthio)-1-oxobuty l]amino]-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]a mino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2 S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[ (2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S )-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3 S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3 -methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfa nyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]am ino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hy droxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]ami no]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]a mino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan -2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2 -[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S< /I>,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2 -[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-ca rboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpen tanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxyprop anoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoy l]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]- 4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]a mino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino ]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]a mino]propanoyl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1 -[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)- 6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1- oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2- yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]am ino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-diox obutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-ox opropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-di oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino] -1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2 -[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2 S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carbo xybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentan oyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropano yl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]a mino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpe ntanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-me thylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methyl sulfanylbutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propa noyl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl -1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[( 2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-azanyl-3-met hyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]am ino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-ox idanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-ox idanylidene-hexan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]am ino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan -2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidany lidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1,5-bis(oxi danylidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-ox idanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-[[(2 S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[ [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)- 2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-pro panoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidany lidene-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-meth yl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-ox idanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-buta noyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-m ethyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-carbamimidamido-pentanoyl]a mino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-m ethyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methylsul fanyl-butanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propan oyl]amino]-5-oxidanylidene-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1 -[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)- 5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S,2S)-1-carbamoyl-2-methy l-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-(me thylthio)propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]-4-guanid ino-butyl]carbamoyl]-3-keto-propyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(1H -imidazol-4-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-k eto-butyl]carbamoyl]-4-keto-butyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-me thyl-butyl]carbamoyl]-4-keto-butyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)- 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1 -[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl ]amino]-4-carboxy-butanoyl]prolyl]prolyl]amino]-3-methyl-pentanoyl]amino]-3-hy droxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-4- methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-( 1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl ]amino]-5-guanidino-pentanoyl]amino]-4-carboxy-butanoyl]amino]-3-methyl-butano yl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-4-(methylthio)bu tanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-k eto-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/C209H346N60O62S2/c1-31-108(22)163(166(216)291)265 -204(329)165(110(24)33-3)266-185(310)130(59-68-158(285)286)244-183(308)132(71- 79-333-30)247-188(313)135(81-100(6)7)251-177(302)119(46-37-38-72-210)238-175(3 00)121(48-40-74-226-208(219)220)240-195(320)144(90-153(215)276)257-198(323)146 (95-271)261-194(319)142(88-116-92-223-97-228-116)249-170(295)114(28)231-173(29 8)123(52-61-150(212)273)241-178(303)124(53-62-151(213)274)235-169(294)113(27)2 33-186(311)134(80-99(4)5)250-182(307)125(54-63-152(214)275)242-179(304)126(55- 64-154(277)278)236-168(293)112(26)230-172(297)120(47-39-73-225-207(217)218)234 -167(292)111(25)232-174(299)131(70-78-332-29)246-180(305)128(57-66-156(281)282 )245-189(314)139(85-104(14)15)259-201(326)161(106(18)19)263-184(309)129(58-67- 157(283)284)243-176(301)122(49-41-75-227-209(221)222)239-187(312)136(82-101(8) 9)252-190(315)137(83-102(10)11)253-193(318)143(89-117-93-224-98-229-117)256-19 2(317)141(87-115-44-35-34-36-45-115)260-202(327)162(107(20)21)264-197(322)140( 86-105(16)17)254-196(321)145(91-160(289)290)258-191(316)138(84-103(12)13)255-1 99(324)147(96-272)262-203(328)164(109(23)32-2)267-200(325)148-50-42-76-268(148 )206(331)149-51-43-77-269(149)205(330)133(60-69-159(287)288)248-181(306)127(56 -65-155(279)280)237-171(296)118(211)94-270/h34-36,44-45,92-93,97-114,118-149,1 61-165,270-272H,31-33,37-43,46-91,94-96,210-211H2,1-30H3,(H2,212,273)(H2,213,2 74)(H2,214,275)(H2,215,276)(H2,216,291)(H,223,228)(H,224,229)(H,230,297)(H,231 ,298)(H,232,299)(H,233,311)(H,234,292)(H,235,294)(H,236,293)(H,237,296)(H,238, 300)(H,239,312)(H,240,320)(H,241,303)(H,242,304)(H,243,301)(H,244,308)(H,245,3 14)(H,246,305)(H,247,313)(H,248,306)(H,249,295)(H,250,307)(H,251,302)(H,252,31 5)(H,253,318)(H,254,321)(H,255,324)(H,256,317)(H,257,323)(H,258,316)(H,259,326 )(H,260,327)(H,261,319)(H,262,328)(H,263,309)(H,264,322)(H,265,329)(H,266,310) (H,267,325)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)( H,289,290)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)/t108-,109-,110-,111 -,112-,113-,114-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,1 30-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145- ,146-,147-,148-,149-,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 "KLVRDXBAMSPYKH-RKYZNNDCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -127, 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 "4754.5274597" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C209H346N60O62S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4755" }, { 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)N)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CCS C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)N C(=O)C(CC1=CNC=N1)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O) C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O) C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O) O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C( CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O )C(CO)NC(=O)C(C(C)CC)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O )NC(=O)C(CO)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)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H ](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C CCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H ](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C )NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N) N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O )[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC (=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C (C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO) NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O )NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)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 { 203, 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 "4752.5207500" } }, count { heavy-atom 333, atom-chiral 44, atom-chiral-def 44, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }