PC-Compounds ::= { { id { id cid 16197269 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 677, 678, 679, 680, 681, 682, 683, 684, 685, 686, 687, 688, 689, 690, 691, 692, 693, 694, 695, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 710, 711, 712, 713, 714, 715, 716, 717, 718, 719, 720, 721, 722, 723, 724, 725, 726, 727, 728, 729, 730, 731, 732, 733, 734, 735, 736, 737, 738, 739, 740, 741, 742, 743, 744, 745, 746, 747, 748, 749, 750, 751, 752, 753, 754, 755, 756, 757, 758, 759, 760, 761, 762, 763, 764, 765, 766, 767, 768, 769, 770, 771, 772, 773, 774, 775, 776, 777, 778, 779, 780, 781, 782, 783, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 796, 797, 798, 799, 800, 801, 802, 803, 804, 805, 806, 807, 808, 809, 810, 811, 812, 813, 814, 815, 816, 817, 818, 819, 820, 821, 822, 823, 824, 825, 826, 827, 828, 829, 830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843, 844, 845, 846, 847, 848, 849, 850, 851, 852, 853, 854, 855, 856, 857, 858, 859, 860, 861, 862, 863, 864, 865, 866, 867, 868, 869, 870, 871, 872, 873, 874, 875, 876, 877, 878, 879 }, element { p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 24, 25, 25, 25, 25, 26, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 57, 57, 58, 59, 60, 60, 61, 61, 62, 63, 63, 64, 65, 65, 66, 67, 67, 68, 69, 69, 70, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 81, 82, 83, 84, 84, 85, 86, 87, 87, 88, 89, 90, 91, 92, 93, 94, 97, 102, 103, 103, 104, 106, 106, 108, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 118, 119, 119, 121, 121, 122, 123, 123, 124, 124, 125, 125, 126, 127, 129, 129, 130, 130, 131, 132, 132, 133, 134, 135, 135, 136, 137, 138, 139, 139, 140, 140, 141, 143, 143, 144, 144, 145, 147, 148, 148, 149, 150, 151, 152, 153, 154, 155, 156, 161, 162, 163, 164, 165, 168, 169, 170, 170, 172, 172, 174, 175, 176, 177, 178, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 192, 193, 194, 194, 195, 196, 197, 199, 202, 203, 204, 205, 206, 207, 208, 209, 211, 212, 212, 213, 213, 214, 214, 215, 215, 216, 217, 217, 217, 218, 218, 218, 219, 219, 219, 220, 220, 220, 221, 221, 221, 222, 222, 222, 223, 223, 223, 224, 224, 224, 225, 225, 225, 226, 226, 226, 227, 227, 227, 228, 228, 228, 229, 229, 230, 230, 231, 231, 232, 232, 233, 233, 234, 234, 235, 235, 236, 236, 237, 237, 237, 238, 238, 239, 239, 239, 240, 240, 241, 241, 241, 242, 242, 243, 243, 244, 244, 245, 245, 245, 246, 246, 247, 247, 247, 248, 248, 249, 249, 249, 250, 250, 251, 251, 251, 252, 252, 253, 253, 253, 254, 254, 255, 255, 256, 256, 256, 257, 257, 257, 258, 258, 259, 259, 260, 260, 260, 261, 261, 261, 262, 262, 262, 263, 263, 263, 264, 264, 264, 265, 265, 265, 266, 266, 266, 267, 267, 267, 268, 268, 269, 269, 269, 270, 270, 270, 271, 271, 271, 272, 272, 273, 273, 273, 274, 274, 275, 275, 275, 276, 276, 276, 277, 277, 278, 278, 279, 279, 280, 280, 281, 281, 282, 282, 283, 283, 284, 284, 285, 285, 285, 286, 286, 287, 287, 288, 288, 288, 289, 289, 290, 290, 291, 291, 292, 292, 292, 293, 293, 293, 294, 294, 294, 295, 295, 295, 296, 296, 296, 297, 297, 297, 298, 298, 298, 299, 299, 299, 300, 300, 300, 301, 301, 302, 302, 302, 303, 303, 303, 304, 304, 304, 305, 305, 305, 306, 306, 306, 307, 307, 307, 308, 309, 309, 310, 310, 310, 311, 311, 311, 312, 312, 312, 313, 313, 313, 314, 314, 314, 315, 315, 315, 316, 316, 317, 317, 318, 318, 318, 319, 319, 320, 320, 321, 321, 322, 322, 323, 323, 324, 324, 325, 325, 326, 326, 326, 327, 327, 328, 328, 329, 329, 330, 331, 332, 333, 333, 334, 335, 336, 336, 337, 337, 337, 338, 339, 340, 340, 341, 341, 342, 342, 342, 343, 344, 344, 345, 345, 346, 347, 347, 347, 348, 348, 349, 349, 350, 350, 351, 351, 352, 352, 353, 353, 354, 354, 355, 355, 356, 357, 357, 358, 358, 358, 359, 359, 360, 360, 361, 361, 362, 362, 363, 364, 364, 365, 365, 365, 366, 366, 367, 367, 368, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 377, 377, 378, 378, 378, 379, 379, 379, 380, 380, 380, 381, 381, 381, 382, 383, 384, 385, 385, 386, 387, 387, 388, 388, 389, 389, 389, 390, 391, 392, 392, 393, 393, 394, 394, 395, 395, 396, 396, 397, 398, 398, 398, 399, 399, 400, 400, 401, 401, 402, 403, 403, 404, 404, 405, 406, 407, 408, 409, 409, 409, 410, 410, 411, 412, 413, 414, 415, 415, 416, 417, 417, 418, 418, 418, 419, 420, 421, 422, 423, 423, 424, 425, 426, 427, 428, 429, 429, 430, 431, 431, 432, 433, 433, 433, 434, 435, 436, 436, 436, 437, 437, 438, 438, 439, 439, 440, 440, 441, 441, 442, 442, 443, 443, 444, 444, 445, 446, 447, 447, 448, 448, 449, 449, 450, 451, 452, 452, 452, 453, 454, 454, 455, 455, 456, 457, 457, 458, 458, 459, 459, 460, 465, 468, 470, 470, 472, 472, 473, 473, 473, 474, 476, 476, 477, 477, 478, 479, 480, 481, 482, 483, 484, 485, 487, 488, 489, 489, 490, 490, 491, 491, 492, 493, 493, 494, 494, 498, 498, 502, 502, 505, 505, 506, 508, 509, 509, 510, 510, 510, 511, 511, 513, 513, 514, 515, 515, 516, 517, 518, 518, 521, 521, 522, 522, 523, 523, 524, 524, 525, 525, 526, 526, 527, 528, 528, 529, 529, 530, 530, 532, 532, 535, 535, 539, 543, 543, 545, 545, 547, 547, 551, 552, 552, 554, 554, 556, 556, 558, 558, 558, 559, 559, 560, 560, 561, 562, 562, 563, 564 }, aid2 { 37, 46, 80, 95, 36, 47, 81, 96, 39, 48, 82, 98, 38, 49, 83, 99, 41, 50, 85, 100, 40, 56, 86, 101, 43, 59, 90, 105, 42, 62, 93, 107, 58, 64, 109, 120, 45, 68, 110, 128, 70, 71, 136, 142, 66, 111, 141, 146, 89, 113, 149, 157, 88, 114, 150, 158, 92, 115, 151, 159, 91, 116, 152, 160, 97, 117, 153, 166, 94, 122, 154, 167, 104, 126, 155, 171, 102, 131, 156, 173, 127, 133, 175, 179, 112, 138, 177, 180, 145, 147, 189, 198, 137, 176, 193, 200, 134, 196, 197, 201, 182, 207, 208, 210, 316, 330, 317, 331, 319, 332, 320, 334, 323, 335, 328, 338, 333, 339, 340, 343, 344, 346, 311, 312, 313, 314, 315, 318, 326, 337, 351, 356, 342, 348, 350, 349, 354, 353, 321, 633, 322, 634, 324, 635, 360, 363, 325, 636, 357, 327, 637, 347, 355, 329, 639, 336, 641, 361, 341, 643, 359, 345, 654, 358, 352, 681, 366, 368, 372, 364, 365, 362, 694, 385, 406, 387, 407, 388, 408, 392, 411, 393, 412, 401, 414, 403, 416, 717, 718, 719, 720, 415, 427, 722, 723, 423, 432, 377, 378, 731, 379, 380, 734, 381, 389, 398, 367, 736, 409, 436, 450, 442, 451, 737, 740, 459, 418, 437, 439, 438, 441, 440, 394, 744, 395, 745, 396, 746, 448, 399, 748, 455, 460, 400, 749, 447, 433, 404, 750, 410, 753, 457, 417, 763, 454, 431, 429, 770, 772, 452, 472, 443, 784, 444, 783, 785, 449, 786, 477, 484, 470, 473, 458, 794, 802, 803, 804, 805, 806, 807, 815, 816, 461, 462, 463, 464, 466, 467, 469, 510, 517, 476, 821, 471, 822, 523, 825, 475, 486, 511, 495, 496, 497, 499, 500, 501, 830, 503, 504, 513, 831, 832, 515, 833, 507, 834, 835, 512, 519, 520, 531, 546, 548, 864, 865, 553, 557, 560, 561, 558, 874, 559, 875, 562, 877, 565, 330, 369, 382, 331, 370, 383, 332, 371, 384, 334, 373, 386, 335, 374, 390, 338, 375, 397, 339, 376, 402, 343, 391, 413, 346, 405, 419, 356, 426, 435, 363, 446, 453, 372, 468, 474, 382, 420, 383, 421, 384, 422, 386, 424, 390, 425, 397, 428, 402, 430, 413, 434, 406, 489, 495, 369, 478, 407, 490, 496, 370, 479, 408, 491, 497, 371, 480, 419, 445, 373, 481, 411, 493, 499, 374, 482, 412, 494, 500, 375, 483, 414, 498, 503, 376, 485, 416, 502, 504, 391, 488, 427, 505, 507, 435, 456, 405, 492, 432, 509, 512, 450, 508, 514, 453, 465, 426, 506, 451, 518, 519, 461, 478, 761, 462, 479, 762, 463, 480, 764, 464, 481, 765, 466, 482, 766, 467, 483, 768, 469, 485, 769, 446, 516, 460, 530, 531, 471, 488, 773, 475, 492, 781, 474, 487, 486, 506, 789, 468, 539, 484, 545, 546, 501, 516, 801, 495, 533, 496, 534, 497, 536, 499, 537, 500, 538, 503, 540, 504, 541, 514, 527, 520, 539, 826, 507, 542, 512, 544, 517, 553, 554, 508, 551, 519, 549, 531, 550, 548, 551, 837, 533, 838, 839, 534, 840, 841, 536, 842, 843, 537, 844, 845, 538, 847, 848, 540, 850, 851, 541, 852, 853, 542, 854, 855, 546, 555, 544, 856, 857, 549, 858, 859, 553, 557, 860, 550, 862, 863, 555, 866, 867, 308, 561, 563, 564, 563, 564, 565, 878, 879, 316, 321, 566, 317, 322, 567, 319, 324, 568, 320, 325, 569, 323, 327, 570, 348, 571, 349, 572, 328, 329, 573, 350, 574, 353, 575, 330, 576, 331, 577, 354, 578, 332, 579, 334, 580, 333, 336, 581, 335, 582, 355, 583, 338, 584, 585, 586, 587, 357, 588, 589, 590, 339, 591, 340, 341, 592, 593, 594, 359, 595, 343, 596, 344, 345, 597, 598, 361, 599, 346, 600, 601, 351, 352, 602, 603, 604, 605, 606, 607, 608, 364, 609, 356, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 360, 362, 620, 621, 622, 366, 623, 624, 625, 363, 626, 627, 628, 629, 367, 368, 630, 631, 632, 372, 638, 431, 640, 420, 421, 422, 642, 424, 425, 428, 430, 385, 394, 644, 387, 395, 645, 388, 396, 646, 392, 399, 647, 393, 400, 648, 649, 650, 651, 437, 652, 655, 438, 653, 439, 656, 401, 404, 657, 658, 434, 440, 659, 441, 660, 406, 661, 407, 662, 408, 663, 664, 403, 410, 665, 411, 666, 412, 667, 447, 668, 669, 448, 670, 414, 671, 445, 672, 673, 674, 415, 417, 675, 416, 676, 677, 678, 679, 680, 454, 682, 683, 427, 684, 423, 429, 685, 686, 461, 462, 463, 457, 687, 464, 466, 456, 688, 467, 432, 689, 469, 691, 692, 690, 442, 444, 693, 471, 695, 443, 459, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 470, 707, 449, 708, 451, 709, 475, 465, 710, 711, 712, 713, 450, 714, 715, 716, 455, 458, 721, 724, 725, 726, 472, 727, 486, 728, 729, 460, 730, 732, 733, 735, 501, 487, 738, 739, 741, 742, 476, 477, 743, 747, 484, 751, 511, 752, 754, 755, 756, 757, 758, 759, 760, 767, 520, 771, 521, 774, 522, 775, 524, 776, 777, 525, 778, 526, 779, 528, 780, 529, 782, 532, 787, 788, 527, 535, 790, 513, 523, 791, 792, 793, 515, 795, 796, 517, 797, 798, 799, 543, 800, 533, 808, 534, 809, 810, 811, 536, 812, 537, 813, 538, 814, 548, 540, 817, 541, 818, 547, 819, 542, 820, 544, 823, 824, 549, 827, 552, 828, 550, 829, 836, 555, 846, 556, 849, 557, 861, 559, 560, 868, 561, 869, 562, 870, 871, 872, 873, 876, 565 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, 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below 568, parity any, type tetrahedral }, tetrahedral { center 314, above 39, top 320, bottom 325, below 569, parity any, type tetrahedral }, tetrahedral { center 315, above 40, top 323, bottom 327, below 570, parity any, type tetrahedral }, tetrahedral { center 316, above 27, top 311, bottom 348, below 571, parity any, type tetrahedral }, tetrahedral { center 317, above 28, top 312, bottom 349, below 572, parity any, type tetrahedral }, tetrahedral { center 318, above 41, top 328, bottom 329, below 573, parity any, type tetrahedral }, tetrahedral { center 319, above 29, top 313, bottom 350, below 574, parity any, type tetrahedral }, tetrahedral { center 320, above 30, top 314, bottom 353, below 575, parity any, type tetrahedral }, tetrahedral { center 321, above 51, top 311, bottom 330, below 576, parity any, type tetrahedral }, tetrahedral { center 322, above 52, top 312, bottom 331, below 577, parity any, type tetrahedral }, tetrahedral { center 323, above 31, top 315, bottom 354, below 578, parity any, type tetrahedral }, tetrahedral { center 324, above 53, top 313, bottom 332, below 579, parity any, type tetrahedral }, tetrahedral { center 325, above 55, top 314, bottom 334, below 580, parity any, type tetrahedral }, tetrahedral { center 326, above 42, top 333, bottom 336, below 581, parity any, type tetrahedral }, tetrahedral { center 327, above 57, top 315, bottom 335, below 582, parity any, type tetrahedral }, tetrahedral { center 328, above 32, top 318, bottom 355, below 583, parity any, type tetrahedral }, tetrahedral { center 329, above 60, top 318, bottom 338, below 584, parity any, type tetrahedral }, tetrahedral { center 330, above 27, top 217, bottom 321, below 585, parity any, type tetrahedral }, tetrahedral { center 331, above 28, top 218, bottom 322, below 586, parity any, type tetrahedral }, tetrahedral { center 332, above 29, top 219, bottom 324, below 587, parity any, type tetrahedral }, tetrahedral { center 333, above 33, top 326, bottom 357, below 588, parity any, type tetrahedral }, tetrahedral { center 334, above 30, top 220, bottom 325, below 589, parity any, type tetrahedral }, tetrahedral { center 335, above 31, top 221, bottom 327, below 590, parity any, type tetrahedral }, tetrahedral { center 336, above 61, top 326, bottom 339, below 591, parity any, type tetrahedral }, tetrahedral { center 337, above 43, top 340, bottom 341, below 592, parity any, type tetrahedral }, tetrahedral { center 338, above 32, top 222, bottom 329, below 593, parity any, type tetrahedral }, tetrahedral { center 339, above 33, top 223, bottom 336, below 594, parity any, type tetrahedral }, tetrahedral { center 340, above 34, top 337, bottom 359, below 595, parity any, type tetrahedral }, tetrahedral { center 341, above 63, top 337, bottom 343, below 596, parity any, type tetrahedral }, tetrahedral { center 342, above 45, top 344, bottom 345, below 597, parity any, type tetrahedral }, tetrahedral { center 343, above 34, top 224, bottom 341, below 598, parity any, type tetrahedral }, tetrahedral { center 344, above 35, top 342, bottom 361, below 599, parity any, type tetrahedral }, tetrahedral { center 345, above 65, top 342, bottom 346, below 600, parity any, type tetrahedral }, tetrahedral { center 346, above 35, top 225, bottom 345, below 601, parity any, type tetrahedral }, tetrahedral { center 347, above 58, top 351, bottom 352, below 602, parity any, type tetrahedral }, tetrahedral { center 351, above 44, top 347, bottom 364, below 609, parity any, type tetrahedral }, tetrahedral { center 352, above 67, top 347, bottom 356, below 610, parity any, type tetrahedral }, tetrahedral { center 356, above 44, top 226, bottom 352, below 617, parity any, type tetrahedral }, tetrahedral { center 358, above 66, top 360, bottom 362, below 620, parity any, type tetrahedral }, tetrahedral { center 360, above 54, top 358, bottom 366, below 623, parity any, type tetrahedral }, tetrahedral { center 362, above 72, top 358, bottom 363, below 626, parity any, type tetrahedral }, tetrahedral { center 363, above 54, top 227, bottom 362, below 627, parity any, type tetrahedral }, tetrahedral { center 365, above 71, top 367, bottom 368, below 630, parity any, type tetrahedral }, tetrahedral { center 367, above 103, top 365, bottom 372, below 638, parity any, type tetrahedral }, tetrahedral { center 368, above 69, top 365, bottom 431, below 640, parity any, type tetrahedral }, tetrahedral { center 372, above 69, top 228, bottom 367, below 642, parity any, type tetrahedral }, tetrahedral { center 377, above 88, top 385, bottom 394, below 644, parity any, type tetrahedral }, tetrahedral { center 378, above 89, top 387, bottom 395, below 645, parity any, type tetrahedral }, tetrahedral { center 379, above 91, top 388, bottom 396, below 646, parity any, type tetrahedral }, tetrahedral { center 380, above 92, top 392, bottom 399, below 647, parity any, type tetrahedral }, tetrahedral { center 381, above 94, top 393, bottom 400, below 648, parity any, type tetrahedral }, tetrahedral { center 385, above 73, top 377, bottom 437, below 652, parity any, type tetrahedral }, tetrahedral { center 387, above 74, top 378, bottom 438, below 653, parity any, type tetrahedral }, tetrahedral { center 388, above 75, top 379, bottom 439, below 656, parity any, type tetrahedral }, tetrahedral { center 389, above 97, top 401, bottom 404, below 657, parity any, type tetrahedral }, tetrahedral { center 392, above 76, top 380, bottom 440, below 659, parity any, type tetrahedral }, tetrahedral { center 393, above 77, top 381, bottom 441, below 660, parity any, type tetrahedral }, tetrahedral { center 394, above 118, top 377, bottom 406, below 661, parity any, type tetrahedral }, tetrahedral { center 395, above 119, top 378, bottom 407, below 662, parity any, type tetrahedral }, tetrahedral { center 396, above 121, top 379, bottom 408, below 663, parity any, type tetrahedral }, tetrahedral { center 398, above 102, top 403, bottom 410, below 665, parity any, type tetrahedral }, tetrahedral { center 399, above 123, top 380, bottom 411, below 666, parity any, type tetrahedral }, tetrahedral { center 400, above 125, top 381, bottom 412, below 667, parity any, type tetrahedral }, tetrahedral { center 401, above 78, top 389, bottom 447, below 668, parity any, type tetrahedral }, tetrahedral { center 403, above 79, top 398, bottom 448, below 670, parity any, type tetrahedral }, tetrahedral { center 404, above 129, top 389, bottom 414, below 671, parity any, type tetrahedral }, tetrahedral { center 406, above 73, top 237, bottom 394, below 672, parity any, type tetrahedral }, tetrahedral { center 407, above 74, top 239, bottom 395, below 673, parity any, type tetrahedral }, tetrahedral { center 408, above 75, top 241, bottom 396, below 674, parity any, type tetrahedral }, tetrahedral { center 409, above 104, top 415, bottom 417, below 675, parity any, type tetrahedral }, tetrahedral { center 410, above 130, top 398, bottom 416, below 676, parity any, type tetrahedral }, tetrahedral { center 411, above 76, top 245, bottom 399, below 677, parity any, type tetrahedral }, tetrahedral { center 412, above 77, top 247, bottom 400, below 678, parity any, type tetrahedral }, tetrahedral { center 414, above 78, top 249, bottom 404, below 680, parity any, type tetrahedral }, tetrahedral { center 415, above 84, top 409, bottom 454, below 682, parity any, type tetrahedral }, tetrahedral { center 416, above 79, top 251, bottom 410, below 683, parity any, type tetrahedral }, tetrahedral { center 417, above 132, top 409, bottom 427, below 684, parity any, type tetrahedral }, tetrahedral { center 418, above 112, top 423, bottom 429, below 685, parity any, type tetrahedral }, tetrahedral { center 423, above 87, top 418, bottom 457, below 687, parity any, type tetrahedral }, tetrahedral { center 427, above 84, top 253, bottom 417, below 688, parity any, type tetrahedral }, tetrahedral { center 429, above 135, top 418, bottom 432, below 689, parity any, type tetrahedral }, tetrahedral { center 432, above 87, top 256, bottom 429, below 690, parity any, type tetrahedral }, tetrahedral { center 433, above 127, top 442, bottom 444, below 693, parity any, type tetrahedral }, tetrahedral { center 436, above 106, top 443, bottom 459, below 696, parity any, type tetrahedral }, tetrahedral { center 442, above 108, top 433, bottom 470, below 707, parity any, type tetrahedral }, tetrahedral { center 443, above 139, top 436, bottom 449, below 708, parity any, type tetrahedral }, tetrahedral { center 444, above 140, top 433, bottom 451, below 709, parity any, type tetrahedral }, tetrahedral { center 449, above 143, top 443, bottom 450, below 714, parity any, type tetrahedral }, tetrahedral { center 450, above 106, top 257, bottom 449, below 715, parity any, type tetrahedral }, tetrahedral { center 451, above 108, top 260, bottom 444, below 716, parity any, type tetrahedral }, tetrahedral { center 452, above 137, top 455, bottom 458, below 721, parity any, type tetrahedral }, tetrahedral { center 455, above 124, top 452, bottom 472, below 727, parity any, type tetrahedral }, tetrahedral { center 458, above 148, top 452, bottom 460, below 730, parity any, type tetrahedral }, tetrahedral { center 460, above 124, top 269, bottom 458, below 735, parity any, type tetrahedral }, tetrahedral { center 473, above 147, top 476, bottom 477, below 743, parity any, type tetrahedral }, tetrahedral { center 476, above 172, top 473, bottom 484, below 751, parity any, type tetrahedral }, tetrahedral { center 477, above 144, top 473, bottom 511, below 752, parity any, type tetrahedral }, tetrahedral { center 484, above 144, top 275, bottom 476, below 760, parity any, type tetrahedral }, tetrahedral { center 510, above 170, top 513, bottom 523, below 791, parity any, type tetrahedral }, tetrahedral { center 513, above 192, top 510, bottom 515, below 795, parity any, type tetrahedral }, tetrahedral { center 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aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, wavy, aromatic, wavy, aromatic, wavy, wavy, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, aromatic, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 217, 217, 218, 218, 219, 219, 220, 220, 221, 221, 222, 222, 223, 223, 224, 224, 225, 225, 226, 226, 227, 227, 228, 228, 229, 229, 230, 230, 231, 231, 232, 232, 233, 233, 234, 234, 235, 235, 236, 236, 237, 237, 238, 238, 239, 239, 240, 240, 241, 241, 242, 242, 243, 243, 244, 244, 245, 245, 246, 246, 247, 247, 248, 248, 249, 249, 250, 250, 251, 251, 252, 252, 253, 253, 254, 254, 255, 255, 256, 256, 257, 257, 258, 258, 259, 259, 260, 260, 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348, 349, 41, 350, 353, 51, 52, 354, 53, 55, 42, 57, 355, 60, 217, 218, 219, 357, 220, 221, 61, 43, 222, 223, 359, 63, 45, 224, 361, 65, 225, 58, 364, 67, 226, 66, 366, 72, 227, 71, 103, 431, 420, 421, 422, 228, 424, 425, 428, 430, 88, 89, 91, 92, 94, 437, 438, 439, 97, 434, 440, 441, 118, 119, 121, 102, 123, 125, 447, 448, 129, 445, 237, 239, 241, 104, 130, 245, 247, 249, 454, 251, 132, 112, 461, 462, 463, 457, 464, 466, 456, 253, 467, 135, 469, 256, 127, 471, 459, 470, 139, 140, 475, 465, 143, 257, 260, 137, 472, 486, 148, 269, 501, 487, 147, 172, 511, 275, 520, 521, 522, 524, 525, 526, 528, 529, 532, 527, 535, 523, 192, 194, 288, 543, 533, 534, 536, 537, 538, 548, 540, 541, 547, 542, 544, 549, 552, 550, 555, 556, 557, 213, 214, 562, 307 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 239, 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 218 }, { 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 86 }, { 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 155 }, { 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 '00000371F07FFE03800000000000000000000000000162C58B162040 8102000000004001FE00001E0018082000081CE1970605B017CC1710AA412777748090802F1792 A01D5081B8545083580A40C8201E40880F1F22D300E0F030020000000000000000000000000000 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 "[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-py rimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyri midin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimi din-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidi n-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin- 1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1- yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphory l]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]- 4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tet rahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran- 3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydr oxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphory l]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]- 4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tet rahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran- 3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-y l]-1,2,4-triazole-3-carboxamide;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3 ,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosp horyl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydrox y-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy -hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl] methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofura n-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl) tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-puri n-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo- 1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5- (6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hyd roxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]ox y-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl ] hydrogen phosphate" }, { 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 "[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-p yrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrim idinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidin yl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)- 2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[ [5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydrox y-2-(phosphonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy -3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyp hosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-h ydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hy droxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethy l]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]ox ymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxo lanyl] [5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4- triazole-3-carboxamide;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3,4-dihydr oxy-5-(6-oxo-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy -5-(6-oxo-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5- (6-oxo-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6- oxo-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo -1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H -purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-pu rin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin -9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9- yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl) -2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2- oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-oxo lanyl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate" }, { 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 "[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyri midin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidi n-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1- yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)- 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[ [5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydrox y-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyp hosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-h ydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hy droxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethy l]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]ox ymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan -3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydro xymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;[3-[[3-[[3-[[3-[[3-[[3-[[3- [[3-[[3-[[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]meth oxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl] methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2 -yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxol an-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl) oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9 -yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-pur in-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H -purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H -purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1 H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-o xo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5- (6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate" }, { 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 "[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyri midin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidi n-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1- yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)- 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[ [5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydrox y-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyp hosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-h ydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hy droxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethy l]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]ox ymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan -3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4- triazole-3-carboxamide;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3,4-dihydr oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy -5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5- (6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6- oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo -1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H -purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-pu rin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin -9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9- yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl) oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxo lan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan -2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate" }, { 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 "[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-aza nyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin -1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxi danylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2- [[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanyliden e-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-a zanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimid in-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-2-(phosph onooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan- 3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-ph osphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]- 4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3- yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phos phoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4- oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl ]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosph oryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3,4-bis(oxidanyl)-5-(6 -oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxi danyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl ]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl- phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy -oxidanyl-phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2- yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl )oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H- purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-5-(6-oxidany lidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-5- (6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-o xidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphor yl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidany l-phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methy l [4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3- yl] hydrogen phosphate;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1, 2,4-triazole-3-carboxamide" }, { 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 "[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto- pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto- pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto- pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto- pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto- pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto- pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydro xy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl ]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4 -hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetr ahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3 -yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydro xy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl ]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4 -hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetr ahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3 -yl] [5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3,4-dihydroxy-5-(6-ket o-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy- 5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4- hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphory l]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-p hosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-h ydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]m ethoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofura n-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrah ydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-y l)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-p urin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-k eto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydrox y-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl [4-hydroxy-5-(6-keto-1H-purin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-y l] hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2 ,4-triazole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C130H145N52O92P13.C117H157N38O93P13.C8H12N4O5/c18 3-66-40(250-118(67(66)184)170-27-157-53-92(170)131-14-144-105(53)197)1-238-276 (213,214)264-81-42(252-120(69(81)186)172-29-159-55-94(172)133-16-146-107(55)19 9)3-240-278(217,218)266-83-44(254-122(71(83)188)174-31-161-57-96(174)135-18-14 8-109(57)201)5-242-280(221,222)268-85-46(256-124(73(85)190)176-33-163-59-98(17 6)137-20-150-111(59)203)7-244-282(225,226)270-87-48(258-126(75(87)192)178-35-1 65-61-100(178)139-22-152-113(61)205)9-246-284(229,230)272-89-50(260-128(77(89) 194)180-37-167-63-102(180)141-24-154-115(63)207)11-248-286(233,234)274-91-52(2 62-130(79(91)196)182-39-169-65-104(182)143-26-156-117(65)209)13-249-287(235,23 6)273-90-51(261-129(78(90)195)181-38-168-64-103(181)142-25-155-116(64)208)12-2 47-285(231,232)271-88-49(259-127(76(88)193)179-36-166-62-101(179)140-23-153-11 4(62)206)10-245-283(227,228)269-86-47(257-125(74(86)191)177-34-164-60-99(177)1 38-21-151-112(60)204)8-243-281(223,224)267-84-45(255-123(72(84)189)175-32-162- 58-97(175)136-19-149-110(58)202)6-241-279(219,220)265-82-43(253-121(70(82)187) 173-30-160-56-95(173)134-17-147-108(56)200)4-239-277(215,216)263-80-41(2-237-2 75(210,211)212)251-119(68(80)185)171-28-158-54-93(171)132-15-145-106(54)198;11 8-53-1-14-143(105(171)130-53)93-68(159)80(41(225-93)28-211-249(184,185)186)237 -251(189,190)213-30-43-82(70(161)95(227-43)145-16-3-55(120)132-107(145)173)239 -253(193,194)215-32-45-84(72(163)97(229-45)147-18-5-57(122)134-109(147)175)241 -255(197,198)217-34-47-86(74(165)99(231-47)149-20-7-59(124)136-111(149)177)243 -257(201,202)219-36-49-88(76(167)101(233-49)151-22-9-61(126)138-113(151)179)24 5-259(205,206)221-38-51-90(78(169)103(235-51)153-24-11-63(128)140-115(153)181) 247-261(209,210)223-39-52-91(79(170)104(236-52)154-25-12-64(129)141-116(154)18 2)248-260(207,208)222-37-50-89(77(168)102(234-50)152-23-10-62(127)139-114(152) 180)246-258(203,204)220-35-48-87(75(166)100(232-48)150-21-8-60(125)137-112(150 )178)244-256(199,200)218-33-46-85(73(164)98(230-46)148-19-6-58(123)135-110(148 )176)242-254(195,196)216-31-44-83(71(162)96(228-44)146-17-4-56(121)133-108(146 )174)240-252(191,192)214-29-42-81(69(160)94(226-42)144-15-2-54(119)131-106(144 )172)238-250(187,188)212-27-40-66(157)67(158)92(224-40)155-26-13-65(156)142-11 7(155)183;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h14-52,66-91,118-130,1 83-196H,1-13H2,(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,2 24)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,131,14 4,197)(H,132,145,198)(H,133,146,199)(H,134,147,200)(H,135,148,201)(H,136,149,2 02)(H,137,150,203)(H,138,151,204)(H,139,152,205)(H,140,153,206)(H,141,154,207) (H,142,155,208)(H,143,156,209)(H2,210,211,212);1-26,40-52,66-104,157-170H,27-3 9H2,(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,2 00)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H2,118,130,171)(H2, 119,131,172)(H2,120,132,173)(H2,121,133,174)(H2,122,134,175)(H2,123,135,176)(H 2,124,136,177)(H2,125,137,178)(H2,126,138,179)(H2,127,139,180)(H2,128,140,181) (H2,129,141,182)(H,142,156,183)(H2,184,185,186);2-5,8,13-15H,1H2,(H2,9,16)/t;; 3-,4-,5-,8-/m..1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ROZOHOVKZFLRFO-DJKZPLAASA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "8539.1043157" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C255H314N94O190P26" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "8541" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(C(C (O3)N4C=CC(=NC4=O)N)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)OP(=O)(O)OCC7C(C (C(O7)N8C=CC(=NC8=O)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C (C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC 1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)O CC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O )OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)O)O.C1 =NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CNC6=O)COP(=O )(O)OC7C(OC(C7O)N8C=NC9=C8N=CNC9=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)CO P(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2= O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C NC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C 1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=N C2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)O)O)O.C1=NC(= NN1C2C(C(C(O2)CO)O)O)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(C(C (O3)N4C=CC(=NC4=O)N)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)OP(=O)(O)OCC7C(C (C(O7)N8C=CC(=NC8=O)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C (C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC 1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)O CC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O )OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)O)O.C1 =NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CNC6=O)COP(=O )(O)OC7C(OC(C7O)N8C=NC9=C8N=CNC9=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)CO P(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2= O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C NC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C 1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=N C2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)O)O)O.C1=NC(= NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 395, 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 "8537.0976060" } }, count { heavy-atom 565, atom-chiral 108, atom-chiral-def 4, atom-chiral-undef 104, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }