PC-Compound ::= { id { id cid 24763 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 677, 678, 679, 680, 681, 682, 683, 684, 685, 686, 687, 688, 689, 690, 691, 692, 693, 694, 695, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 710, 711, 712, 713, 714, 715, 716, 717, 718, 719, 720, 721, 722, 723, 724, 725, 726, 727, 728, 729, 730, 731, 732, 733, 734, 735, 736, 737, 738, 739, 740, 741, 742, 743, 744, 745, 746, 747, 748, 749, 750, 751, 752, 753, 754, 755, 756, 757, 758, 759, 760, 761, 762, 763, 764, 765, 766, 767, 768, 769, 770, 771, 772, 773, 774, 775, 776, 777, 778, 779, 780, 781, 782, 783, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 796, 797, 798, 799, 800, 801 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 111, 111, 112, 112, 113, 113, 114, 114, 115, 115, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 129, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 138, 138, 139, 139, 140, 140, 141, 141, 142, 142, 143, 143, 144, 144, 145, 145, 146, 146, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 152, 152, 153, 153, 154, 154, 155, 155, 156, 156, 157, 157, 158, 158, 159, 159, 160, 160, 161, 161, 162, 162, 163, 163, 164, 164, 165, 165, 166, 166, 167, 167, 168, 168, 169, 169, 170, 170, 171, 171, 172, 172, 173, 173, 174, 174, 175, 175, 176, 176, 177, 177, 178, 178, 179, 179, 180, 180, 181, 181, 182, 182, 183, 183, 184, 184, 185, 185, 186, 186, 187, 187, 188, 188, 189, 189, 190, 190, 191, 191, 192, 192, 193, 193, 194, 194, 195, 195, 196, 196, 197, 197, 198, 198, 199, 199, 200, 200, 201, 201, 202, 202, 203, 203, 204, 204, 205, 205, 206, 206, 207, 207, 208, 208, 209, 209, 210, 210, 211, 211, 212, 212, 213, 213, 214, 214, 215, 215, 216, 216, 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, 261, 261, 262, 262, 263, 263, 264, 264, 265, 265, 266, 266, 267, 267, 268, 268, 269, 269, 270, 270, 271, 271, 272, 272, 273, 273, 274, 274, 275, 275, 276, 276, 277, 277, 278, 278, 279, 279, 280, 280, 281, 281, 282, 282, 283, 283, 284, 284, 285, 285, 286, 286, 287, 287, 288, 288, 289, 289, 290, 290, 291, 291, 292, 292, 293, 293, 294, 294, 295, 295, 296, 296, 297, 297, 298, 298, 299, 299, 300, 300, 301, 301, 302, 302, 303, 303, 304, 304, 305, 305, 306, 306, 307, 307, 308, 308, 309, 309, 310, 310, 311, 311, 312, 312, 313, 313, 314, 314, 315, 315, 316, 316, 317, 317, 318, 318, 319, 319, 320, 320, 321, 321, 322, 322, 323, 323, 324, 324, 325, 325, 326, 326, 327, 327, 328, 328, 329, 329, 330, 330, 331, 331, 332, 332, 333, 333, 334, 334, 335, 335, 336, 336, 337, 337, 338, 338, 339, 339, 340, 340, 341, 341, 342, 342, 343, 343, 344, 344, 345, 345, 346, 346, 347, 347, 348, 348, 349, 349, 350, 350, 351, 351, 352, 352, 353, 353, 354, 354, 355, 355, 356, 356, 357, 357, 358, 358, 359, 359, 360, 360, 361, 361, 362, 362, 363, 363, 364, 364, 365, 365, 366, 366, 367, 367, 368, 368, 369, 369, 370, 370, 371, 371, 372, 372, 373, 373, 374, 374, 375, 375, 376, 376, 377, 377, 378, 378, 379, 379, 380, 380, 381, 381, 382, 382, 383, 383, 384, 384, 385, 385, 386, 386, 387, 387, 388, 388, 389, 389, 390, 390, 391, 391, 392, 392, 393, 393, 394, 394, 395, 395, 396, 396, 397, 397, 398, 398, 399, 399, 400, 400, 401, 401, 402, 402, 403, 403, 404, 404, 405, 405, 406, 406, 407, 407, 408, 408, 409, 409, 410, 410, 411, 411, 412, 412, 413, 413, 414, 414, 415, 415, 416, 416, 417, 417, 418, 418, 419, 419 }, aid2 { 194, 248, 192, 251, 195, 249, 193, 252, 197, 250, 196, 255, 199, 253, 198, 260, 200, 257, 201, 256, 204, 254, 202, 259, 203, 258, 205, 262, 206, 261, 207, 264, 208, 263, 209, 266, 211, 265, 210, 284, 213, 267, 192, 298, 193, 299, 194, 300, 195, 301, 198, 302, 196, 303, 197, 304, 199, 305, 200, 306, 201, 307, 202, 308, 203, 309, 204, 310, 205, 311, 206, 312, 207, 313, 212, 290, 208, 314, 209, 315, 210, 317, 211, 318, 215, 289, 212, 319, 213, 320, 214, 316, 217, 295, 214, 326, 215, 327, 216, 328, 216, 331, 217, 332, 218, 321, 218, 336, 219, 337, 219, 338, 244, 335, 244, 344, 245, 345, 245, 348, 324, 341, 324, 352, 325, 353, 325, 356, 346, 351, 220, 646, 221, 647, 222, 648, 223, 649, 224, 650, 225, 651, 226, 652, 227, 653, 228, 654, 229, 655, 230, 656, 231, 657, 232, 658, 233, 659, 234, 660, 235, 661, 236, 662, 237, 663, 238, 664, 239, 665, 346, 381, 347, 384, 240, 666, 241, 668, 242, 676, 243, 677, 246, 678, 247, 679, 347, 393, 268, 680, 269, 681, 271, 682, 270, 683, 272, 684, 273, 685, 274, 686, 275, 687, 276, 688, 277, 689, 278, 690, 279, 692, 280, 691, 281, 693, 282, 694, 283, 695, 285, 696, 286, 697, 287, 698, 288, 699, 291, 701, 292, 702, 293, 703, 294, 704, 296, 706, 297, 707, 322, 714, 323, 715, 385, 386, 329, 716, 330, 717, 333, 720, 334, 721, 339, 722, 340, 723, 385, 401, 387, 402, 342, 724, 343, 725, 349, 730, 350, 731, 387, 407, 354, 733, 355, 734, 357, 736, 403, 406, 358, 737, 359, 738, 360, 739, 361, 740, 362, 741, 363, 742, 364, 743, 365, 744, 366, 745, 367, 746, 369, 747, 368, 748, 370, 749, 371, 750, 372, 752, 374, 751, 373, 753, 375, 754, 376, 755, 377, 756, 378, 757, 379, 760, 380, 761, 382, 765, 383, 766, 388, 768, 389, 769, 390, 771, 391, 772, 392, 774, 394, 775, 395, 776, 396, 777, 406, 413, 397, 782, 398, 783, 399, 784, 400, 785, 407, 416, 404, 786, 405, 787, 408, 792, 409, 793, 410, 794, 411, 795, 412, 796, 414, 797, 415, 798, 417, 799, 418, 800, 419, 801, 220, 248, 221, 249, 222, 250, 223, 254, 225, 252, 226, 253, 224, 251, 227, 256, 228, 255, 229, 258, 230, 257, 231, 259, 232, 261, 233, 260, 234, 263, 235, 262, 236, 265, 237, 264, 238, 266, 239, 267, 240, 284, 241, 289, 242, 290, 243, 295, 246, 316, 247, 321, 293, 335, 294, 328, 268, 420, 269, 421, 270, 422, 271, 423, 272, 424, 273, 425, 274, 426, 275, 427, 276, 428, 277, 429, 278, 430, 279, 431, 280, 432, 281, 433, 282, 434, 283, 435, 285, 436, 286, 437, 287, 438, 288, 439, 291, 440, 292, 441, 296, 442, 297, 443, 329, 341, 330, 338, 322, 444, 323, 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, 298, 486, 299, 487, 300, 489, 301, 488, 302, 490, 303, 491, 304, 492, 305, 493, 306, 494, 307, 495, 308, 496, 309, 497, 310, 498, 311, 499, 312, 500, 313, 501, 502, 503, 314, 504, 315, 505, 317, 506, 318, 507, 508, 509, 510, 511, 319, 512, 320, 513, 333, 514, 334, 515, 516, 517, 326, 518, 327, 519, 358, 520, 359, 521, 361, 523, 360, 522, 362, 524, 363, 525, 364, 526, 365, 527, 366, 528, 367, 529, 368, 530, 370, 531, 369, 532, 371, 533, 372, 534, 373, 535, 375, 536, 376, 537, 538, 539, 377, 540, 378, 541, 379, 542, 380, 543, 544, 545, 331, 546, 332, 547, 342, 351, 343, 348, 382, 548, 383, 549, 550, 551, 339, 552, 340, 553, 388, 554, 389, 555, 336, 556, 337, 557, 558, 559, 390, 560, 391, 561, 562, 563, 344, 564, 345, 565, 566, 567, 349, 568, 350, 569, 395, 570, 396, 571, 354, 386, 355, 356, 572, 573, 352, 574, 353, 575, 576, 577, 399, 578, 400, 579, 357, 580, 374, 581, 582, 583, 381, 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, 384, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 404, 630, 631, 632, 633, 634, 405, 635, 392, 403, 636, 637, 393, 394, 638, 639, 640, 641, 642, 643, 644, 645, 397, 667, 669, 670, 398, 671, 672, 673, 674, 675, 401, 700, 402, 705, 708, 709, 710, 711, 409, 712, 410, 713, 718, 719, 726, 727, 728, 729, 408, 417, 411, 732, 412, 735, 758, 759, 762, 763, 414, 764, 413, 767, 418, 770, 415, 773, 416, 778, 419, 779, 780, 781, 788, 789, 790, 791 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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224, bottom 26, below 251, parity counterclockwise, type tetrahedral }, tetrahedral { center 199, above 7, top 227, bottom 29, below 256, parity counterclockwise, type tetrahedral }, tetrahedral { center 200, above 9, top 228, bottom 30, below 255, parity counterclockwise, type tetrahedral }, tetrahedral { center 201, above 10, top 229, bottom 31, below 258, parity counterclockwise, type tetrahedral }, tetrahedral { center 202, above 12, top 230, bottom 32, below 257, parity counterclockwise, type tetrahedral }, tetrahedral { center 203, above 13, top 231, bottom 33, below 259, parity counterclockwise, type tetrahedral }, tetrahedral { center 204, above 11, top 232, bottom 34, below 261, parity counterclockwise, type tetrahedral }, tetrahedral { center 205, above 14, top 233, bottom 35, below 260, parity counterclockwise, type tetrahedral }, tetrahedral { center 206, above 15, top 234, bottom 36, below 263, parity counterclockwise, type tetrahedral }, tetrahedral { center 207, above 16, top 235, bottom 37, below 262, parity counterclockwise, type tetrahedral }, tetrahedral { center 208, above 17, top 236, bottom 39, below 265, parity counterclockwise, type tetrahedral }, tetrahedral { center 209, above 18, top 237, bottom 40, below 264, parity counterclockwise, type tetrahedral }, tetrahedral { center 210, above 20, top 238, bottom 41, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 211, above 19, top 239, bottom 42, below 267, parity counterclockwise, type tetrahedral }, tetrahedral { center 212, above 38, top 240, bottom 44, below 284, parity counterclockwise, type tetrahedral }, tetrahedral { center 213, above 21, top 241, bottom 45, below 289, parity counterclockwise, type tetrahedral }, tetrahedral { center 214, above 46, top 242, bottom 48, below 290, parity counterclockwise, type tetrahedral }, tetrahedral { center 215, above 43, top 243, bottom 49, below 295, parity counterclockwise, type tetrahedral }, tetrahedral { center 216, above 50, top 246, bottom 51, below 316, parity counterclockwise, type tetrahedral }, tetrahedral { center 217, above 47, top 247, bottom 52, below 321, parity counterclockwise, type tetrahedral }, tetrahedral { center 218, above 53, top 293, bottom 54, below 335, parity counterclockwise, type tetrahedral }, tetrahedral { center 219, above 55, top 56, bottom 294, below 328, parity clockwise, type tetrahedral }, tetrahedral { center 220, above 66, top 268, bottom 192, below 420, parity counterclockwise, type tetrahedral }, tetrahedral { center 221, above 67, top 269, bottom 193, below 421, parity counterclockwise, type tetrahedral }, tetrahedral { center 222, above 68, top 270, bottom 194, below 422, parity counterclockwise, type tetrahedral }, tetrahedral { center 223, above 69, top 271, bottom 195, below 423, parity counterclockwise, type tetrahedral }, tetrahedral { center 224, above 70, top 272, bottom 198, below 424, parity counterclockwise, type tetrahedral }, tetrahedral { center 225, above 71, top 273, bottom 196, below 425, parity counterclockwise, type tetrahedral }, tetrahedral { center 226, above 72, top 274, bottom 197, below 426, parity counterclockwise, type tetrahedral }, tetrahedral { center 227, above 73, top 275, bottom 199, below 427, parity counterclockwise, type tetrahedral }, tetrahedral { center 228, above 74, top 276, bottom 200, below 428, parity counterclockwise, type tetrahedral }, tetrahedral { center 229, above 75, top 277, bottom 201, below 429, parity counterclockwise, type tetrahedral }, tetrahedral { center 230, above 76, top 278, bottom 202, below 430, parity counterclockwise, type tetrahedral }, tetrahedral { center 231, above 77, top 279, bottom 203, below 431, parity counterclockwise, type tetrahedral }, tetrahedral { center 232, above 78, top 280, bottom 204, below 432, parity counterclockwise, type tetrahedral }, tetrahedral { center 233, above 79, top 281, bottom 205, below 433, parity counterclockwise, type tetrahedral }, tetrahedral { center 234, above 80, top 282, bottom 206, below 434, parity counterclockwise, type tetrahedral }, tetrahedral { center 235, above 81, top 283, bottom 207, below 435, parity counterclockwise, type tetrahedral }, tetrahedral { center 236, above 82, top 285, bottom 208, below 436, parity counterclockwise, type tetrahedral }, tetrahedral { center 237, above 83, top 286, bottom 209, below 437, parity counterclockwise, type tetrahedral }, tetrahedral { center 238, above 84, top 287, bottom 210, below 438, parity counterclockwise, type tetrahedral }, tetrahedral { center 239, above 85, top 288, bottom 211, below 439, parity counterclockwise, type tetrahedral }, tetrahedral { center 240, above 88, top 291, bottom 212, below 440, parity counterclockwise, type tetrahedral }, tetrahedral { center 241, above 89, top 292, bottom 213, below 441, parity counterclockwise, type tetrahedral }, tetrahedral { center 242, above 90, top 296, bottom 214, below 442, parity counterclockwise, type tetrahedral }, tetrahedral { center 243, above 91, top 297, bottom 215, below 443, parity counterclockwise, type tetrahedral }, tetrahedral { center 244, above 57, top 329, bottom 58, below 341, parity counterclockwise, type tetrahedral }, tetrahedral { center 245, above 59, top 60, bottom 330, below 338, parity clockwise, type tetrahedral }, tetrahedral { center 246, above 92, top 322, bottom 216, below 444, parity counterclockwise, type tetrahedral }, tetrahedral { center 247, above 93, top 323, bottom 217, below 445, parity counterclockwise, type tetrahedral }, tetrahedral { center 268, above 95, top 220, bottom 298, below 486, parity clockwise, type tetrahedral }, tetrahedral { center 269, above 96, top 221, bottom 299, below 487, parity clockwise, type tetrahedral }, tetrahedral { center 270, above 98, top 222, bottom 300, below 489, parity clockwise, type tetrahedral }, tetrahedral { center 271, above 97, top 223, bottom 301, below 488, parity clockwise, type tetrahedral }, tetrahedral { center 272, above 99, top 224, bottom 302, below 490, parity clockwise, type tetrahedral }, tetrahedral { center 273, above 100, top 225, bottom 303, below 491, parity clockwise, type tetrahedral }, tetrahedral { center 274, above 101, top 226, bottom 304, below 492, parity clockwise, type tetrahedral }, tetrahedral { center 275, above 102, top 227, bottom 305, below 493, parity clockwise, type tetrahedral }, tetrahedral { center 276, above 103, top 228, bottom 306, below 494, parity clockwise, type tetrahedral }, tetrahedral { center 277, above 104, top 229, bottom 307, below 495, parity clockwise, type tetrahedral }, tetrahedral { center 278, above 105, top 230, bottom 308, below 496, parity clockwise, type tetrahedral }, tetrahedral { center 279, above 106, top 231, bottom 309, below 497, parity clockwise, type tetrahedral }, tetrahedral { center 280, above 107, top 232, bottom 310, below 498, parity clockwise, type tetrahedral }, tetrahedral { center 281, above 108, top 233, bottom 311, below 499, parity clockwise, type tetrahedral }, tetrahedral { center 282, above 109, top 234, bottom 312, below 500, parity clockwise, type tetrahedral }, tetrahedral { center 283, above 110, top 235, bottom 313, below 501, parity clockwise, type tetrahedral }, tetrahedral { center 285, above 111, top 236, bottom 314, below 504, parity clockwise, type tetrahedral }, tetrahedral { center 286, above 112, top 237, bottom 315, below 505, parity clockwise, type tetrahedral }, tetrahedral { center 287, above 113, top 238, bottom 317, below 506, parity clockwise, type tetrahedral }, tetrahedral { center 288, above 114, top 239, bottom 318, below 507, parity clockwise, type tetrahedral }, tetrahedral { center 291, above 115, top 240, bottom 319, below 512, parity clockwise, type tetrahedral }, tetrahedral { center 292, above 116, top 241, bottom 320, below 513, parity clockwise, type tetrahedral }, tetrahedral { center 293, above 117, top 333, bottom 218, below 514, parity counterclockwise, type tetrahedral }, tetrahedral { center 294, above 118, top 334, bottom 219, below 515, parity counterclockwise, type tetrahedral }, tetrahedral { center 296, above 119, top 242, bottom 326, below 518, parity clockwise, type tetrahedral }, tetrahedral { center 297, above 120, top 243, bottom 327, below 519, parity clockwise, type tetrahedral }, tetrahedral { center 298, above 22, top 268, bottom 358, below 520, parity clockwise, type tetrahedral }, tetrahedral { center 299, above 23, top 269, bottom 359, below 521, parity clockwise, type tetrahedral }, tetrahedral { center 300, above 24, top 270, bottom 361, below 523, parity clockwise, type tetrahedral }, tetrahedral { center 301, above 25, top 271, bottom 360, below 522, parity clockwise, type tetrahedral }, tetrahedral { center 302, above 26, top 272, bottom 362, below 524, parity clockwise, type tetrahedral }, tetrahedral { center 303, above 27, top 273, bottom 363, below 525, parity clockwise, type tetrahedral }, tetrahedral { center 304, above 28, top 274, bottom 364, below 526, parity clockwise, type tetrahedral }, tetrahedral { center 305, above 29, top 275, bottom 365, below 527, parity clockwise, type tetrahedral }, tetrahedral { center 306, above 30, top 276, bottom 366, below 528, parity clockwise, type tetrahedral }, tetrahedral { center 307, above 31, top 277, bottom 367, below 529, parity clockwise, type tetrahedral }, tetrahedral { center 308, above 32, top 278, bottom 368, below 530, parity clockwise, type tetrahedral }, tetrahedral { center 309, above 33, top 279, bottom 370, below 531, parity clockwise, type tetrahedral }, tetrahedral { center 310, above 34, top 280, bottom 369, below 532, parity clockwise, type tetrahedral }, tetrahedral { center 311, above 35, top 281, bottom 371, below 533, parity clockwise, type tetrahedral }, tetrahedral { center 312, above 36, top 282, bottom 372, below 534, parity clockwise, type tetrahedral }, tetrahedral { center 313, above 37, top 283, bottom 373, below 535, parity clockwise, type tetrahedral }, tetrahedral { center 314, above 39, top 285, bottom 375, below 536, parity clockwise, type tetrahedral }, tetrahedral { center 315, above 40, top 286, bottom 376, below 537, parity clockwise, type tetrahedral }, tetrahedral { center 317, above 41, top 287, bottom 377, below 540, parity clockwise, type tetrahedral }, tetrahedral { center 318, above 42, top 288, bottom 378, below 541, parity clockwise, type tetrahedral }, tetrahedral { center 319, above 44, top 291, bottom 379, below 542, parity clockwise, type tetrahedral }, tetrahedral { center 320, above 45, top 292, bottom 380, below 543, parity clockwise, type tetrahedral }, tetrahedral { center 322, above 121, top 246, bottom 331, below 546, parity clockwise, type tetrahedral }, tetrahedral { center 323, above 122, top 247, bottom 332, below 547, parity clockwise, type tetrahedral }, tetrahedral { center 324, above 61, top 342, bottom 62, below 351, parity counterclockwise, type tetrahedral }, tetrahedral { center 325, above 63, top 64, bottom 343, below 348, parity clockwise, type tetrahedral }, tetrahedral { center 326, above 48, top 296, bottom 382, below 548, parity clockwise, type tetrahedral }, tetrahedral { center 327, above 49, top 297, bottom 383, below 549, parity clockwise, type tetrahedral }, tetrahedral { center 329, above 124, top 339, bottom 244, below 552, parity counterclockwise, type tetrahedral }, tetrahedral { center 330, above 125, top 340, bottom 245, below 553, parity counterclockwise, type tetrahedral }, tetrahedral { center 331, above 51, top 322, bottom 388, below 554, parity clockwise, type tetrahedral }, tetrahedral { center 332, above 52, top 323, bottom 389, below 555, parity clockwise, type tetrahedral }, tetrahedral { center 333, above 126, top 293, bottom 336, below 556, parity clockwise, type tetrahedral }, tetrahedral { center 334, above 127, top 294, bottom 337, below 557, parity clockwise, type tetrahedral }, tetrahedral { center 336, above 54, top 333, bottom 390, below 560, parity clockwise, type tetrahedral }, tetrahedral { center 337, above 55, top 334, bottom 391, below 561, parity clockwise, type tetrahedral }, tetrahedral { center 339, above 128, top 329, bottom 344, below 564, parity clockwise, type tetrahedral }, tetrahedral { center 340, above 129, top 330, bottom 345, below 565, parity clockwise, type tetrahedral }, tetrahedral { center 342, above 132, top 349, bottom 324, below 568, parity counterclockwise, type tetrahedral }, tetrahedral { center 343, above 133, top 350, bottom 325, below 569, parity counterclockwise, type tetrahedral }, tetrahedral { center 344, above 58, top 339, bottom 395, below 570, parity clockwise, type tetrahedral }, tetrahedral { center 345, above 59, top 340, bottom 396, below 571, parity clockwise, type tetrahedral }, tetrahedral { center 346, above 65, top 354, bottom 86, below 386, parity counterclockwise, type tetrahedral }, tetrahedral { center 347, above 87, top 94, bottom 355, below 356, parity clockwise, type tetrahedral }, tetrahedral { center 349, above 134, top 342, bottom 352, below 574, parity clockwise, type tetrahedral }, tetrahedral { center 350, above 135, top 343, bottom 353, below 575, parity clockwise, type tetrahedral }, tetrahedral { center 352, above 62, top 349, bottom 399, below 578, parity clockwise, type tetrahedral }, tetrahedral { center 353, above 63, top 350, bottom 400, below 579, parity clockwise, type tetrahedral }, tetrahedral { center 354, above 137, top 357, bottom 346, below 580, parity counterclockwise, type tetrahedral }, tetrahedral { center 355, above 138, top 374, bottom 347, below 581, parity counterclockwise, type tetrahedral }, tetrahedral { center 357, above 139, top 354, bottom 381, below 584, parity clockwise, type tetrahedral }, tetrahedral { center 374, above 156, top 355, bottom 384, below 617, parity clockwise, type tetrahedral }, tetrahedral { center 381, above 86, top 357, bottom 404, below 630, parity clockwise, type tetrahedral }, tetrahedral { center 384, above 87, top 374, bottom 405, below 635, parity clockwise, type tetrahedral }, tetrahedral { center 385, above 123, top 392, bottom 130, below 403, parity counterclockwise, type tetrahedral }, tetrahedral { center 387, above 131, top 393, bottom 136, below 394, parity counterclockwise, type tetrahedral }, tetrahedral { center 392, above 170, top 397, bottom 385, below 667, parity counterclockwise, type tetrahedral }, tetrahedral { center 394, above 171, top 398, bottom 387, below 671, parity counterclockwise, type tetrahedral }, tetrahedral { center 397, above 175, top 392, bottom 401, below 700, parity clockwise, type tetrahedral }, tetrahedral { center 398, above 176, top 394, bottom 402, below 705, parity clockwise, type tetrahedral }, tetrahedral { center 401, above 130, top 397, bottom 409, below 712, parity clockwise, type tetrahedral }, tetrahedral { center 402, above 131, 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annotation { wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, 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128, 129, 132, 133, 395, 396, 65, 94, 134, 135, 399, 400, 137, 138, 139, 156, 404, 405, 123, 136, 170, 171, 175, 176, 409, 410, 140, 136, 182, 185, 186, 418, 187, 188, 419 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 129, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 191 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 116 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 149 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07C3E00000000000000000000000000000122448912240000 000000000000000000001A00000800000814B08003000800000600000000000000000000000000 000000000000111002000000224000050000070001C0600C000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2- [[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2- [[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3, 4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydrox y-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymet hyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrof uran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyme thyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihyd roxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxy methyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahyd rofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]ox ymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-di hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydr oxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetra hydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl ]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4 -dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(h ydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)te trahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2 -yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]- 3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5 -(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl )tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofura n-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethy l]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydrox y-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymet hyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrof uran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyme thyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihyd roxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxy methyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahyd rofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]ox ymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymet hyl)tetrahydropyran-3,4,5-triol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R ,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S ,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2 -[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R ,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S ,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2 -[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R ,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S ,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3 ,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hyd roxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]o xymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy- 5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxol anyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihy droxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)- 2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3, 4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxyme thyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymeth yl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hyd roxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]o xymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy- 5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxol anyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihy droxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)- 2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3, 4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxyme thyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymeth yl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hyd roxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]o xymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy- 5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxol anyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihy droxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)- 2-oxolanyl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3, 4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-tri ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2- [[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2- [[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3, 4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydr oxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ox ymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5 -(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2 -yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihyd roxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)ox olan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4 -dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymet hyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethy l]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydr oxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ox ymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5 -(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2 -yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihyd roxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)ox olan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4 -dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymet hyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethy l]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydr oxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ox ymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5 -(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2 -yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihyd roxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)ox olan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4 -dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2- [[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2- [[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2, 5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl) -3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)ox olan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl] -5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3 ,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxol an-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5 -(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4 -bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan -2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-( hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-b is(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2 -yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hy droxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis (oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-y l]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydr oxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(o xidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydrox ymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxi danyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ox ymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxym ethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxida nyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxym ethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymet hyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidany l)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymet hyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethy l)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2- [[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2- [[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R, 3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S, 5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3, 4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-met hylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran -2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4- dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol- tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl] oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydr oxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrah ydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymet hyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5- methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofu ran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3 ,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methyl ol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2- yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dih ydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tet rahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy methyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy -5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydr ofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl ]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-met hylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran -2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4- dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol- tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl] oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydr oxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrah ydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-6- methylol-tetrahydropyran-3,4,5-triol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C228H382O191/c229-1-76-114(268)152(306)153(307)191( 381-76)419-228(190(344)151(305)113(38-266)418-228)75-380-227(189(343)150(304)1 12(37-265)417-227)74-379-226(188(342)149(303)111(36-264)416-226)73-378-225(187 (341)148(302)110(35-263)415-225)72-377-224(186(340)147(301)109(34-262)414-224) 71-376-223(185(339)146(300)108(33-261)413-223)70-375-222(184(338)145(299)107(3 2-260)412-222)69-374-221(183(337)144(298)106(31-259)411-221)68-373-220(182(336 )143(297)105(30-258)410-220)67-372-219(181(335)142(296)104(29-257)409-219)66-3 71-218(180(334)141(295)103(28-256)408-218)65-370-217(179(333)140(294)102(27-25 5)407-217)64-369-216(178(332)139(293)101(26-254)406-216)63-368-215(177(331)138 (292)100(25-253)405-215)62-367-214(176(330)137(291)99(24-252)404-214)61-366-21 3(175(329)136(290)98(23-251)403-213)60-365-212(174(328)135(289)97(22-250)402-2 12)59-364-211(173(327)134(288)96(21-249)401-211)58-363-210(172(326)133(287)95( 20-248)400-210)57-362-209(171(325)132(286)94(19-247)399-209)56-361-208(170(324 )131(285)93(18-246)398-208)55-360-207(169(323)130(284)92(17-245)397-207)54-359 -206(168(322)129(283)91(16-244)396-206)53-358-205(167(321)128(282)90(15-243)39 5-205)52-357-204(166(320)127(281)89(14-242)394-204)51-356-203(165(319)126(280) 88(13-241)393-203)50-355-202(164(318)125(279)87(12-240)392-202)49-354-201(163( 317)124(278)86(11-239)391-201)48-353-200(162(316)123(277)85(10-238)390-200)47- 352-199(161(315)122(276)84(9-237)389-199)46-351-198(160(314)121(275)83(8-236)3 88-198)45-350-197(159(313)120(274)82(7-235)387-197)44-349-196(158(312)119(273) 81(6-234)386-196)43-348-195(157(311)118(272)80(5-233)385-195)42-347-194(156(31 0)117(271)79(4-232)384-194)41-346-193(155(309)116(270)78(3-231)383-193)40-345- 192(39-267)154(308)115(269)77(2-230)382-192/h76-191,229-344H,1-75H2/t76-,77-,7 8-,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-,12 9-,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+,1 76+,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-,20 7-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-, 223-,224-,225-,226-,227-,228+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "JYJIGFIDKWBXDU-MNNPPOADSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -702, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 6178024564, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C228H382O191" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 617935808, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4 (C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O) O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1 )CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C( C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)C OC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO )O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C (O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1 (C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O) O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1 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release "2012.02.08" }, value fval { 6176017855, 10, -6 } } }, count { heavy-atom 419, atom-chiral 153, atom-chiral-def 153, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }