PC-Compounds ::= { { id { id cid 71728403 }, 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 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 110, 110, 113, 114, 115, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 132, 133, 134, 135, 136, 137, 139, 139, 141, 142, 143, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 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, 182, 183, 183, 184, 184, 185, 185, 185, 186, 186, 186, 187, 187, 187, 188, 188, 188, 189, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200, 201, 201, 201, 202, 202, 203, 203, 203, 204, 204, 204, 205, 205, 206, 206, 206, 207, 207, 207, 208, 208, 208, 209, 209, 209, 210, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 214, 215, 215, 215, 216, 216, 216, 217, 217, 217, 218, 218, 218, 219, 219, 219, 220, 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, 232, 233, 233, 234, 234, 235, 235, 235, 236, 236, 237, 237, 238, 238, 238, 239, 239, 239, 240, 240, 240, 241, 241, 241, 242, 242, 242, 243, 243, 243, 244, 244, 244, 245, 245, 245, 246, 246, 246, 247, 247, 247, 248, 248, 248, 249, 249, 249, 250, 250, 250, 251, 251, 251, 252, 252, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 263, 263, 264, 265, 266, 267, 267, 268, 268, 268, 269, 270, 270, 271, 272, 272, 272, 273, 273, 273, 274, 275, 276, 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, 293, 294, 294, 294, 295, 295, 296, 297, 297, 298, 298, 299, 299, 299, 300, 301, 301, 302, 302, 303, 303, 303, 304, 304, 305, 305, 305, 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, 332, 332, 337, 337, 338, 338, 340, 340, 340, 342, 342, 343, 343, 343, 344, 345, 345, 346, 346, 347, 347, 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, 365, 365, 366, 366, 367, 367, 384, 384, 386, 386, 388, 388, 391, 391, 393, 393, 395, 395 }, aid2 { 39, 57, 80, 96, 38, 58, 81, 97, 41, 59, 82, 98, 40, 60, 83, 99, 42, 61, 84, 100, 43, 62, 85, 101, 45, 63, 86, 102, 44, 65, 87, 103, 47, 64, 88, 104, 46, 66, 89, 105, 49, 67, 90, 106, 48, 68, 91, 107, 50, 70, 92, 108, 51, 69, 93, 109, 52, 73, 94, 111, 53, 71, 95, 112, 55, 76, 114, 116, 72, 74, 115, 117, 75, 113, 134, 138, 77, 79, 135, 140, 221, 253, 222, 254, 223, 255, 224, 256, 225, 257, 226, 258, 227, 259, 228, 260, 229, 261, 230, 262, 231, 264, 233, 265, 234, 266, 236, 269, 237, 271, 267, 274, 270, 275, 208, 209, 210, 211, 213, 214, 212, 215, 216, 217, 218, 219, 220, 232, 235, 251, 290, 296, 268, 295, 300, 277, 279, 278, 281, 280, 282, 283, 284, 285, 287, 286, 288, 289, 291, 292, 276, 297, 298, 294, 301, 302, 304, 306, 303, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 574, 575, 588, 589, 340, 344, 347, 596, 597, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 333, 334, 335, 342, 601, 336, 602, 603, 339, 341, 346, 604, 348, 364, 389, 392, 253, 307, 321, 254, 308, 322, 255, 309, 323, 256, 310, 324, 257, 311, 325, 258, 312, 326, 259, 313, 327, 260, 314, 328, 261, 315, 329, 262, 316, 330, 264, 317, 331, 265, 318, 333, 266, 319, 334, 269, 320, 335, 271, 332, 336, 274, 337, 339, 275, 338, 341, 296, 345, 348, 300, 349, 364, 306, 388, 389, 321, 368, 322, 369, 323, 370, 324, 371, 325, 372, 326, 373, 327, 374, 328, 375, 329, 376, 330, 377, 331, 378, 333, 379, 334, 380, 335, 381, 336, 382, 339, 383, 341, 385, 344, 391, 392, 348, 387, 364, 390, 368, 605, 606, 369, 607, 608, 370, 609, 610, 371, 611, 612, 372, 613, 614, 373, 615, 616, 375, 617, 618, 374, 619, 620, 376, 621, 622, 377, 623, 624, 378, 625, 626, 379, 628, 629, 380, 630, 631, 381, 632, 633, 382, 634, 635, 383, 637, 638, 385, 639, 640, 389, 394, 387, 641, 642, 390, 643, 644, 392, 396, 394, 646, 647, 396, 648, 649, 221, 238, 397, 222, 239, 398, 223, 240, 399, 224, 241, 400, 225, 242, 401, 226, 243, 402, 227, 244, 403, 228, 245, 404, 229, 246, 405, 230, 247, 406, 231, 248, 407, 233, 249, 408, 234, 250, 409, 277, 410, 278, 411, 279, 412, 280, 413, 281, 414, 282, 415, 283, 416, 284, 417, 285, 418, 286, 419, 287, 420, 236, 252, 421, 289, 422, 288, 423, 237, 263, 424, 292, 425, 291, 426, 253, 427, 428, 254, 429, 430, 255, 431, 432, 256, 433, 434, 257, 435, 436, 258, 437, 438, 259, 439, 440, 260, 441, 442, 261, 443, 444, 262, 445, 446, 264, 447, 448, 265, 449, 450, 266, 451, 452, 267, 272, 453, 269, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 467, 271, 465, 466, 468, 469, 470, 298, 471, 270, 273, 472, 473, 297, 474, 475, 274, 476, 477, 275, 478, 479, 480, 481, 290, 293, 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, 302, 509, 510, 511, 512, 513, 296, 514, 515, 295, 299, 516, 301, 517, 518, 519, 520, 521, 522, 300, 523, 524, 525, 526, 527, 528, 529, 304, 305, 530, 346, 531, 306, 532, 533, 534, 350, 535, 351, 536, 352, 537, 353, 538, 354, 539, 355, 540, 356, 541, 357, 542, 358, 543, 359, 544, 360, 545, 361, 546, 362, 547, 363, 548, 365, 549, 366, 550, 367, 551, 342, 347, 552, 343, 553, 344, 554, 555, 556, 384, 557, 558, 559, 572, 573, 386, 576, 368, 577, 369, 578, 370, 579, 371, 580, 372, 581, 373, 582, 374, 583, 375, 584, 376, 585, 377, 586, 378, 587, 379, 590, 380, 591, 381, 592, 382, 593, 383, 594, 385, 595, 387, 598, 390, 599, 393, 600, 395, 627, 394, 636, 396, 645 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, single, single, double, double, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 208, above 38, top 238, bottom 221, below 397, parity counterclockwise, type tetrahedral }, tetrahedral { center 209, above 39, top 239, bottom 222, below 398, parity counterclockwise, type tetrahedral }, tetrahedral { center 210, above 40, top 240, bottom 223, below 399, parity counterclockwise, type tetrahedral }, tetrahedral { center 211, above 41, top 241, bottom 224, below 400, parity counterclockwise, type tetrahedral }, tetrahedral { center 212, above 44, top 242, bottom 225, below 401, parity counterclockwise, type tetrahedral }, tetrahedral { center 213, above 42, top 243, bottom 226, below 402, parity counterclockwise, type tetrahedral }, tetrahedral { center 214, above 43, top 244, bottom 227, below 403, parity counterclockwise, type tetrahedral }, tetrahedral { center 215, above 45, top 245, bottom 228, below 404, parity counterclockwise, type tetrahedral }, tetrahedral { center 216, above 46, top 246, bottom 229, below 405, parity counterclockwise, type tetrahedral }, tetrahedral { center 217, above 47, top 247, bottom 230, below 406, parity counterclockwise, type tetrahedral }, tetrahedral { center 218, above 48, top 248, bottom 231, below 407, parity counterclockwise, type tetrahedral }, tetrahedral { center 219, above 49, top 249, bottom 233, below 408, parity counterclockwise, type tetrahedral }, tetrahedral { center 220, above 50, top 250, bottom 234, below 409, parity counterclockwise, type tetrahedral }, tetrahedral { center 221, above 21, top 208, bottom 277, below 410, parity clockwise, type tetrahedral }, tetrahedral { center 222, above 22, top 209, bottom 278, below 411, parity clockwise, type tetrahedral }, tetrahedral { center 223, above 23, top 210, bottom 279, below 412, parity clockwise, type tetrahedral }, tetrahedral { center 224, above 24, top 211, bottom 280, below 413, parity clockwise, type tetrahedral }, tetrahedral { center 225, above 25, top 212, bottom 281, below 414, parity clockwise, type tetrahedral }, tetrahedral { center 226, above 26, top 213, bottom 282, below 415, parity clockwise, type tetrahedral }, tetrahedral { center 227, above 27, top 214, bottom 283, below 416, parity clockwise, type tetrahedral }, tetrahedral { center 228, above 28, top 215, bottom 284, below 417, parity clockwise, type tetrahedral }, tetrahedral { center 229, above 29, top 216, bottom 285, below 418, parity clockwise, type tetrahedral }, tetrahedral { center 230, above 30, top 217, bottom 286, below 419, parity clockwise, type tetrahedral }, tetrahedral { center 231, above 31, top 218, bottom 287, below 420, parity clockwise, type tetrahedral }, tetrahedral { center 232, above 51, top 252, bottom 236, below 421, parity counterclockwise, type tetrahedral }, tetrahedral { center 233, above 32, top 219, bottom 289, below 422, parity clockwise, type tetrahedral }, tetrahedral { center 234, above 33, top 220, bottom 288, below 423, parity clockwise, type tetrahedral }, tetrahedral { center 235, above 52, top 263, bottom 237, below 424, parity counterclockwise, type tetrahedral }, tetrahedral { center 236, above 34, top 232, bottom 292, below 425, parity clockwise, type tetrahedral }, tetrahedral { center 237, above 35, top 235, bottom 291, below 426, parity clockwise, type tetrahedral }, tetrahedral { center 251, above 53, top 272, bottom 267, below 453, parity counterclockwise, type tetrahedral }, tetrahedral { center 253, above 21, top 145, bottom 238, below 456, parity clockwise, type tetrahedral }, tetrahedral { center 254, above 22, top 146, bottom 239, below 457, parity clockwise, type tetrahedral }, tetrahedral { center 255, above 23, top 147, bottom 240, below 458, parity clockwise, type tetrahedral }, tetrahedral { center 256, above 24, top 148, bottom 241, below 459, parity clockwise, type tetrahedral }, tetrahedral { center 257, above 25, top 149, bottom 242, below 460, parity clockwise, type tetrahedral }, tetrahedral { center 258, above 26, top 150, bottom 243, below 461, parity clockwise, type tetrahedral }, tetrahedral { center 259, above 27, top 151, bottom 244, below 462, parity clockwise, type tetrahedral }, tetrahedral { center 260, above 28, top 152, bottom 245, below 463, parity clockwise, type tetrahedral }, tetrahedral { center 261, above 29, top 153, bottom 246, below 464, parity clockwise, type tetrahedral }, tetrahedral { center 262, above 30, top 154, bottom 247, below 467, parity clockwise, type tetrahedral }, tetrahedral { center 264, above 31, top 155, bottom 248, below 468, parity clockwise, type tetrahedral }, tetrahedral { center 265, above 32, top 156, bottom 249, below 469, parity clockwise, type tetrahedral }, tetrahedral { center 266, above 33, top 157, bottom 250, below 470, parity clockwise, type tetrahedral }, tetrahedral { center 267, above 36, top 251, bottom 298, below 471, parity clockwise, type tetrahedral }, tetrahedral { center 268, above 55, top 273, bottom 270, below 472, parity counterclockwise, type tetrahedral }, tetrahedral { center 269, above 34, top 158, bottom 252, below 473, parity clockwise, type tetrahedral }, tetrahedral { center 270, above 37, top 268, bottom 297, below 474, parity clockwise, type tetrahedral }, tetrahedral { center 271, above 35, top 159, bottom 263, below 475, parity clockwise, type tetrahedral }, tetrahedral { center 274, above 36, top 160, bottom 272, below 480, parity clockwise, type tetrahedral }, tetrahedral { center 275, above 37, top 161, bottom 273, below 481, parity clockwise, type tetrahedral }, tetrahedral { center 276, above 72, top 293, bottom 290, below 482, parity counterclockwise, type tetrahedral }, tetrahedral { center 290, above 54, top 276, bottom 302, below 509, parity clockwise, type tetrahedral }, tetrahedral { center 294, above 75, top 299, bottom 295, below 516, parity counterclockwise, type tetrahedral }, tetrahedral { center 295, above 56, top 294, bottom 301, below 517, parity clockwise, type tetrahedral }, tetrahedral { center 296, above 54, top 162, bottom 293, below 518, parity clockwise, type tetrahedral }, tetrahedral { center 300, above 56, top 163, bottom 299, below 525, parity clockwise, type tetrahedral }, tetrahedral { center 303, above 79, top 305, bottom 304, below 530, parity counterclockwise, type tetrahedral }, tetrahedral { center 304, above 78, top 303, bottom 346, below 531, parity clockwise, type tetrahedral }, tetrahedral { center 306, above 78, top 164, bottom 305, below 534, parity clockwise, type tetrahedral }, tetrahedral { center 340, above 110, top 342, bottom 347, below 552, parity clockwise, type tetrahedral }, tetrahedral { center 342, above 132, top 343, bottom 340, below 553, parity counterclockwise, type tetrahedral }, tetrahedral { center 344, above 110, top 182, bottom 343, below 556, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 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wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, 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-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, 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 }, aid1 { 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, 202, 202, 205, 205, 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, 251, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 264, 265, 266, 267, 268, 269, 270, 271, 274, 275, 276, 290, 294, 295, 296, 300, 303, 304, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 332, 337, 338, 340, 342, 344, 345, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 365, 366, 367, 384, 386, 388, 391, 393, 395 }, aid2 { 307, 321, 308, 322, 309, 323, 310, 324, 311, 325, 312, 326, 313, 327, 314, 328, 315, 329, 316, 330, 317, 331, 318, 333, 319, 334, 320, 335, 332, 336, 337, 339, 338, 341, 345, 348, 349, 364, 388, 389, 321, 368, 322, 369, 323, 370, 324, 371, 325, 372, 326, 373, 327, 374, 328, 375, 329, 376, 330, 377, 331, 378, 333, 379, 334, 380, 335, 381, 336, 382, 339, 383, 341, 385, 391, 392, 348, 387, 364, 390, 389, 394, 392, 396, 38, 39, 40, 41, 44, 42, 43, 45, 46, 47, 48, 49, 50, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 51, 289, 288, 52, 292, 291, 53, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 298, 55, 158, 297, 159, 160, 161, 72, 302, 75, 301, 162, 163, 79, 346, 164, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 365, 366, 367, 347, 132, 182, 384, 386, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 385, 387, 390, 393, 395, 394, 396 } } } } } }, 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 { 176, 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 124 }, { 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 43 }, { 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 122 }, { 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 '00000371F07FFE038000000000000000000000000001224489122040 81020000000000000000001E00100820000814E18006010003400710A840226674808000010002 000800001800108110020080000E4000071602030000B030020000000000000000000000000000 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 "[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5 R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin -1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-a mino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2- [[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-ox o-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S ,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimid in-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4 -amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)- 2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2- oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R, 3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrim idin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)t etrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy- hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxyme thyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-y l]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl ]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofur an-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phos phoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahy drofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydrox y-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]t etrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy- hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxyme thyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-y l]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl ]oxymethyl]tetrahydrofuran-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]m ethyl 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 "[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R )-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidin yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino -2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R ,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyr imidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4 -amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2- [[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo -1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R )-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidin yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino -2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R ,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydro xyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl ]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]- 3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]o xymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyph osphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy -hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-ox olanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxyme thyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosph oryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hyd roxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolan yl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl] [(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methyl 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 "[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin -1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2- [[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R ,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3 S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5 -(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino -2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyr imidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1- yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[ (2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R< /I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4 -amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2- oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimi din-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl) -2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydro xymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyph osphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy -hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxola n-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyme thyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosph oryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hyd roxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3- yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl ]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl ]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxo lan-2-yl]methyl 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 "[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R )-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1- yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino -2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R ,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimi din-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4 -amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2- [[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R )-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1- yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino -2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R ,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydro xyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl ]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]o xolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]o xymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyph osphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy -hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxola n-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyme thyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosph oryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hyd roxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3- yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 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 "[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2- [[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4 -azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanyl idene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1- yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R )-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-ox idanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimi din-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R ,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azany l-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene- pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2- [[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4 -azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanyl idene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1- yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R )-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy -oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]o xolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphor yl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxi danyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxola n-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]o xymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidany l-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3- yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxyme thyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-ph osphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]o xy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl ]oxolan-3-yl] [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-y l]methyl hydrogen phosphate" }, { 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 "[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5 R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidi n-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-a mino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3 -[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-ke to-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S ,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimi din-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4 -amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl) -3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2- keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R, 3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyri midin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl ] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C189H253N63O124P20/c190-127-1-22-232(169(255)211- 127)148-43-85(254)107(337-148)65-316-377(276,277)358-87-45-150(234-24-3-129(19 2)213-171(234)257)339-109(87)67-318-379(280,281)360-89-47-152(236-26-5-131(194 )215-173(236)259)341-111(89)69-320-381(284,285)362-91-49-154(238-28-7-133(196) 217-175(238)261)343-113(91)71-322-383(288,289)364-93-51-156(240-30-9-135(198)2 19-177(240)263)345-115(93)73-324-385(292,293)366-95-53-158(242-32-11-137(200)2 21-179(242)265)347-117(95)75-326-387(296,297)368-97-55-160(244-34-13-139(202)2 23-181(244)267)349-119(97)77-328-389(300,301)370-99-57-162(246-36-15-141(204)2 25-183(246)269)351-121(99)79-330-391(304,305)372-101-59-164(248-38-17-143(206) 227-185(248)271)353-123(101)81-332-393(308,309)374-103-61-166(250-40-19-145(20 8)229-187(250)273)355-125(103)83-334-395(312,313)376-105-63-168(252-42-21-147( 210)231-189(252)275)356-126(105)84-335-396(314,315)375-104-62-167(251-41-20-14 6(209)230-188(251)274)354-124(104)82-333-394(310,311)373-102-60-165(249-39-18- 144(207)228-186(249)272)352-122(102)80-331-392(306,307)371-100-58-163(247-37-1 6-142(205)226-184(247)270)350-120(100)78-329-390(302,303)369-98-56-161(245-35- 14-140(203)224-182(245)268)348-118(98)76-327-388(298,299)367-96-54-159(243-33- 12-138(201)222-180(243)266)346-116(96)74-325-386(294,295)365-94-52-157(241-31- 10-136(199)220-178(241)264)344-114(94)72-323-384(290,291)363-92-50-155(239-29- 8-134(197)218-176(239)262)342-112(92)70-321-382(286,287)361-90-48-153(237-27-6 -132(195)216-174(237)260)340-110(90)68-319-380(282,283)359-88-46-151(235-25-4- 130(193)214-172(235)258)338-108(88)66-317-378(278,279)357-86-44-149(336-106(86 )64-253)233-23-2-128(191)212-170(233)256/h1-42,85-126,148-168,253-254H,43-84H2 ,(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289) (H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)( H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H2,190,211,2 55)(H2,191,212,256)(H2,192,213,257)(H2,193,214,258)(H2,194,215,259)(H2,195,216 ,260)(H2,196,217,261)(H2,197,218,262)(H2,198,219,263)(H2,199,220,264)(H2,200,2 21,265)(H2,201,222,266)(H2,202,223,267)(H2,203,224,268)(H2,204,225,269)(H2,205 ,226,270)(H2,206,227,271)(H2,207,228,272)(H2,208,229,273)(H2,209,230,274)(H2,2 10,231,275)/t85-,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+,148+,149+,150+,151+,152+,1 53+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+ /m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GVPLCJARHOFQCK-LHMYWWHPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -483, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "6010.0247578" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C189H253N63O124P20" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "6011" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C C(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC( OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC 1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1C OP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP (=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(= NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC (=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C= CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1 C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C @@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H] 5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O [C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H ](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO P(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@ H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O [C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(= O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1 C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1 =O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=N C1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC( =NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C C(=NC1=O)N)N1C=CC(=NC1=O)N)O" }, { 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 { 258, 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 "6008.0180481" } }, count { heavy-atom 396, atom-chiral 63, atom-chiral-def 63, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }