PC-Compounds ::= { { id { id cid 16197480 }, 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 }, element { s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 98, 99, 100, 101, 102, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 119, 120, 121, 122, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 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, 154, 155, 155, 156, 156, 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, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 173, 173, 173, 174, 174, 174, 175, 175, 176, 176, 176, 177, 177, 177, 178, 178, 178, 179, 179, 179, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 184, 184, 184, 185, 185, 185, 186, 186, 186, 187, 187, 187, 188, 188, 188, 189, 189, 190, 190, 191, 191, 192, 192, 193, 193, 194, 194, 195, 195, 196, 196, 197, 197, 197, 198, 198, 199, 199, 200, 200, 201, 201, 202, 202, 202, 203, 203, 203, 204, 204, 204, 205, 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, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 227, 228, 229, 230, 230, 230, 231, 231, 231, 232, 233, 234, 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, 246, 247, 247, 248, 248, 249, 249, 249, 250, 250, 251, 252, 252, 253, 253, 253, 254, 254, 255, 256, 256, 257, 257, 258, 258, 258, 259, 259, 260, 260, 260, 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, 286, 286, 286, 287, 287, 288, 288, 290, 290, 292, 292, 292, 293, 294, 294, 295, 295, 296, 296, 298, 298, 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, 327, 327, 329, 329, 330, 330, 334, 334, 336, 336, 338, 338 }, aid2 { 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 49, 65, 85, 50, 67, 86, 51, 66, 87, 52, 68, 88, 54, 69, 89, 53, 71, 90, 55, 70, 91, 56, 73, 92, 57, 72, 93, 58, 75, 94, 59, 74, 95, 60, 78, 96, 61, 77, 97, 63, 81, 100, 76, 79, 101, 80, 99, 103, 82, 84, 114, 189, 217, 190, 218, 191, 219, 192, 220, 193, 221, 194, 222, 195, 223, 196, 224, 198, 225, 199, 226, 200, 228, 201, 229, 216, 232, 227, 233, 179, 178, 180, 182, 181, 183, 184, 185, 186, 187, 188, 197, 210, 235, 251, 215, 250, 255, 236, 237, 239, 238, 240, 241, 242, 243, 244, 245, 247, 234, 248, 252, 254, 249, 256, 257, 259, 261, 258, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 492, 493, 494, 286, 293, 296, 509, 510, 290, 514, 515, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 516, 284, 285, 289, 291, 294, 517, 297, 299, 332, 335, 217, 262, 274, 218, 263, 275, 219, 264, 276, 220, 265, 277, 221, 266, 278, 222, 267, 279, 223, 268, 280, 224, 269, 281, 225, 270, 282, 226, 271, 283, 228, 272, 284, 229, 273, 285, 232, 287, 289, 233, 288, 291, 251, 295, 297, 255, 298, 299, 261, 330, 332, 274, 314, 275, 315, 276, 316, 277, 317, 278, 318, 279, 319, 280, 320, 281, 321, 282, 322, 283, 323, 284, 324, 285, 325, 289, 326, 293, 334, 335, 291, 328, 297, 331, 299, 333, 314, 519, 520, 315, 521, 522, 316, 523, 524, 317, 525, 526, 318, 527, 528, 319, 529, 530, 320, 531, 532, 321, 533, 534, 322, 535, 536, 323, 537, 538, 324, 539, 540, 325, 541, 542, 326, 544, 545, 328, 546, 547, 332, 337, 331, 548, 549, 333, 551, 552, 335, 339, 337, 553, 554, 339, 555, 556, 189, 202, 340, 190, 203, 341, 191, 204, 342, 192, 205, 343, 193, 206, 344, 194, 207, 345, 195, 208, 346, 196, 209, 347, 198, 211, 348, 199, 212, 349, 200, 213, 350, 236, 351, 237, 352, 238, 353, 239, 354, 240, 355, 241, 356, 243, 357, 242, 358, 201, 214, 359, 245, 360, 244, 361, 248, 362, 247, 363, 217, 364, 365, 218, 366, 367, 219, 368, 369, 220, 370, 371, 221, 372, 373, 222, 374, 375, 223, 376, 377, 224, 378, 379, 216, 230, 380, 225, 381, 382, 226, 383, 384, 228, 385, 386, 229, 387, 388, 227, 231, 389, 254, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 252, 401, 402, 403, 232, 404, 405, 233, 406, 407, 408, 409, 235, 246, 410, 257, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 251, 432, 433, 434, 435, 436, 437, 250, 253, 438, 256, 439, 440, 441, 442, 255, 443, 444, 445, 446, 447, 448, 449, 450, 451, 259, 260, 452, 294, 453, 261, 454, 455, 456, 300, 457, 301, 458, 302, 459, 303, 460, 304, 461, 305, 462, 306, 463, 307, 464, 308, 465, 309, 466, 310, 467, 311, 468, 290, 296, 469, 312, 470, 313, 471, 292, 472, 293, 473, 474, 475, 476, 477, 327, 478, 479, 480, 329, 491, 314, 495, 315, 496, 316, 497, 317, 498, 318, 499, 319, 500, 320, 501, 321, 502, 322, 503, 323, 504, 324, 505, 325, 506, 326, 507, 328, 508, 331, 511, 333, 512, 336, 513, 338, 518, 337, 543, 339, 550 }, order { double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, double, double, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 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, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 178, above 50, top 202, bottom 189, below 340, parity counterclockwise, type tetrahedral }, tetrahedral { center 179, above 49, top 203, bottom 190, below 341, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 51, top 204, bottom 191, below 342, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 53, top 205, bottom 192, below 343, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 52, top 206, bottom 193, below 344, parity counterclockwise, type tetrahedral }, tetrahedral { center 183, above 54, top 207, bottom 194, below 345, parity counterclockwise, type tetrahedral }, tetrahedral { center 184, above 55, top 208, bottom 195, below 346, parity counterclockwise, type tetrahedral }, tetrahedral { center 185, above 56, top 209, bottom 196, below 347, parity counterclockwise, type tetrahedral }, tetrahedral { center 186, above 57, top 211, bottom 198, below 348, parity counterclockwise, type tetrahedral }, tetrahedral { center 187, above 58, top 212, bottom 199, below 349, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 59, top 213, bottom 200, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 189, above 35, top 178, bottom 236, below 351, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 36, top 179, bottom 237, below 352, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 37, top 180, bottom 238, below 353, parity clockwise, type tetrahedral }, tetrahedral { center 192, above 38, top 181, bottom 239, below 354, parity clockwise, type tetrahedral }, tetrahedral { center 193, above 39, top 182, bottom 240, below 355, parity clockwise, type tetrahedral }, tetrahedral { center 194, above 40, top 183, bottom 241, below 356, parity clockwise, type tetrahedral }, tetrahedral { center 195, above 41, top 184, bottom 243, below 357, parity clockwise, type tetrahedral }, tetrahedral { center 196, above 42, top 185, bottom 242, below 358, parity clockwise, type tetrahedral }, tetrahedral { center 197, above 60, top 214, bottom 201, below 359, parity counterclockwise, type tetrahedral }, tetrahedral { center 198, above 43, top 186, bottom 245, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 199, above 44, top 187, bottom 244, below 361, parity clockwise, type tetrahedral }, tetrahedral { center 200, above 45, top 188, bottom 248, below 362, parity clockwise, type tetrahedral }, tetrahedral { center 201, above 46, top 197, bottom 247, below 363, parity clockwise, type tetrahedral }, tetrahedral { center 210, above 61, top 230, bottom 216, below 380, parity counterclockwise, type tetrahedral }, tetrahedral { center 215, above 63, top 231, bottom 227, below 389, parity counterclockwise, type tetrahedral }, tetrahedral { center 216, above 47, top 210, bottom 254, below 390, parity clockwise, type tetrahedral }, tetrahedral { center 217, above 35, top 124, bottom 202, below 391, parity clockwise, type tetrahedral }, tetrahedral { center 218, above 36, top 125, bottom 203, below 392, parity clockwise, type tetrahedral }, tetrahedral { center 219, above 37, top 126, bottom 204, below 393, parity clockwise, type tetrahedral }, tetrahedral { center 220, above 38, top 127, bottom 205, below 394, parity clockwise, type tetrahedral }, tetrahedral { center 221, above 39, top 128, bottom 206, below 395, parity clockwise, type tetrahedral }, tetrahedral { center 222, above 40, top 129, bottom 207, below 396, parity clockwise, type tetrahedral }, tetrahedral { center 223, above 41, top 130, bottom 208, below 397, parity clockwise, type tetrahedral }, tetrahedral { center 224, above 42, top 131, bottom 209, below 398, parity clockwise, type tetrahedral }, tetrahedral { center 225, above 43, top 132, bottom 211, below 399, parity clockwise, type tetrahedral }, tetrahedral { center 226, above 44, top 133, bottom 212, below 400, parity clockwise, type tetrahedral }, tetrahedral { center 227, above 48, top 215, bottom 252, below 401, parity clockwise, type tetrahedral }, tetrahedral { center 228, above 45, top 134, bottom 213, below 402, parity clockwise, type tetrahedral }, tetrahedral { center 229, above 46, top 135, bottom 214, below 403, parity clockwise, type tetrahedral }, tetrahedral { center 232, above 47, top 136, bottom 230, below 408, parity clockwise, type tetrahedral }, tetrahedral { center 233, above 48, top 137, bottom 231, below 409, parity clockwise, type tetrahedral }, tetrahedral { center 234, above 76, top 246, bottom 235, below 410, parity counterclockwise, type tetrahedral }, tetrahedral { center 235, above 62, top 234, bottom 257, below 411, parity clockwise, type tetrahedral }, tetrahedral { center 249, above 80, top 253, bottom 250, below 438, parity counterclockwise, type tetrahedral }, tetrahedral { center 250, above 64, top 249, bottom 256, below 439, parity clockwise, type tetrahedral }, tetrahedral { center 251, above 62, top 138, bottom 246, below 440, parity clockwise, type tetrahedral }, tetrahedral { center 255, above 64, top 139, bottom 253, below 447, parity clockwise, type tetrahedral }, tetrahedral { center 258, above 84, top 260, bottom 259, below 452, parity counterclockwise, type tetrahedral }, tetrahedral { center 259, above 83, top 258, bottom 294, below 453, parity clockwise, type tetrahedral }, tetrahedral { center 261, above 83, top 140, bottom 260, below 456, parity clockwise, type tetrahedral }, tetrahedral { center 286, above 98, top 290, bottom 296, below 469, parity clockwise, type tetrahedral }, tetrahedral { center 290, above 102, top 292, bottom 286, below 472, parity counterclockwise, type tetrahedral }, tetrahedral { center 293, above 98, top 154, bottom 292, below 475, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 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}, { 61799, 10, -4 }, { 61799, 10, -4 }, { 151324, 10, -4 }, { 145955, 10, -4 }, { 21697, 10, -4 }, { 29677, 10, -4 }, { 180487, 10, -4 }, { 183806, 10, -4 }, { -73228, 10, -4 }, { -62549, 10, -4 }, { 108448, 10, -4 }, { 150297, 10, -4 }, { 140486, 10, -4 }, { -16016, 10, -3 }, { -153848, 10, -4 }, { 31802, 10, -4 }, { 32924, 10, -4 }, { -84449, 10, -4 }, { -183806, 10, -4 }, { -181573, 10, -4 }, { 122461, 10, -4 }, { 132271, 10, -4 }, { -88828, 10, -4 }, { -80848, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, 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 }, aid1 { 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, 172, 172, 175, 175, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 210, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 232, 233, 234, 235, 249, 250, 251, 255, 258, 259, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 286, 287, 288, 290, 293, 295, 298, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 327, 329, 330, 334, 336, 338 }, aid2 { 262, 274, 263, 275, 264, 276, 265, 277, 266, 278, 267, 279, 268, 280, 269, 281, 270, 282, 271, 283, 272, 284, 273, 285, 287, 289, 288, 291, 295, 297, 298, 299, 330, 332, 274, 314, 275, 315, 276, 316, 277, 317, 278, 318, 279, 319, 280, 320, 281, 321, 282, 322, 283, 323, 284, 324, 285, 325, 289, 326, 334, 335, 291, 328, 297, 331, 299, 333, 332, 337, 335, 339, 50, 49, 51, 53, 52, 54, 55, 56, 57, 58, 59, 236, 237, 238, 239, 240, 241, 243, 242, 60, 245, 244, 248, 247, 61, 63, 254, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 252, 134, 135, 136, 137, 76, 257, 80, 256, 138, 139, 84, 294, 140, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 296, 312, 313, 102, 154, 327, 329, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 328, 331, 333, 336, 338, 337, 339 } } } } } }, 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 { 151, 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 106 }, { 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 37 }, { 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 104 }, { 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 '00000371F07FFE03F800000000000000000000000001224489122040 81020000000000000000001E00100820000814E18006010003400710A800226674008000010002 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 "4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyr imidin-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-amin o-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-p yrimidin-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-am ino-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-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinoth ioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetr ahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]ox y-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphino thioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]te trahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl] oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphi nothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl] tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-y l]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosp hinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethy l]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3 -yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-pho sphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one" }, { 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 "4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-p yrimidinyl)-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-o xo-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-pyrimid inyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-ami no-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-p yrimidinyl)-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-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl] oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]ox ymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydro xyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]- 3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphi nothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolany l]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl] oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hyd roxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl ]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosp hinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydro xy-2-oxolanyl]-2-pyrimidinone" }, { 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 "4-amino-1-[(2R,4S,5R)-5-[[[(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-o xopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimid in-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< I>S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5 R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R) -5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-ami no-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxop yrimidin-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-(hydroxyme thyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyp hosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxol an-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinot hioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]o xy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydrox yphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]ox olan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphin othioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl ]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]o xymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-y l]pyrimidin-2-one" }, { 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 "4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyri midin-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-o xopyrimidin-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-ami no-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-oxopyri midin-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-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl] oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]ox ymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydro xyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]o xolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphi nothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-y l]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl] oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hyd roxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl ]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosp hinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydro xyoxolan-2-yl]pyrimidin-2-one" }, { 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 "4-azanyl-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-azanyl-2-oxida nylidene-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-oxidanylidene-pyr imidin-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-az anyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylide ne-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-oxida nylidene-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-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioy l]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy -oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]o xymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-ox idanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxym ethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxida nyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymeth yl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl -phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl] oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-ph osphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4- oxidanyl-oxolan-2-yl]pyrimidin-2-one" }, { 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 "4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-keto-py rimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R )-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidi n-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4 -amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl )-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino -2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[ [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-ket o-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3 S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyri midin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)- 5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy- thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxyme thyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran -3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-th iophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymeth yl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3 -yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thio phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl ]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-y l]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thioph osphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]t etrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl] oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophos phoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C162H217N54O89P17S17/c163-109-1-19-199(145(219)18 1-109)127-37-73(218)92(272-127)56-254-306(237,323)290-75-39-129(201-21-3-111(1 65)183-147(201)221)274-94(75)58-256-308(239,325)292-77-41-131(203-23-5-113(167 )185-149(203)223)276-96(77)60-258-310(241,327)294-79-43-133(205-25-7-115(169)1 87-151(205)225)278-98(79)62-260-312(243,329)296-81-45-135(207-27-9-117(171)189 -153(207)227)280-100(81)64-262-314(245,331)298-83-47-137(209-29-11-119(173)191 -155(209)229)282-102(83)66-264-316(247,333)300-85-49-139(211-31-13-121(175)193 -157(211)231)284-104(85)68-266-318(249,335)302-87-51-141(213-33-15-123(177)195 -159(213)233)286-106(87)70-268-320(251,337)304-89-53-143(215-35-17-125(179)197 -161(215)235)288-108(89)72-270-322(253,339)305-90-54-144(216-36-18-126(180)198 -162(216)236)287-107(90)71-269-321(252,338)303-88-52-142(214-34-16-124(178)196 -160(214)234)285-105(88)69-267-319(250,336)301-86-50-140(212-32-14-122(176)194 -158(212)232)283-103(86)67-265-317(248,334)299-84-48-138(210-30-12-120(174)192 -156(210)230)281-101(84)65-263-315(246,332)297-82-46-136(208-28-10-118(172)190 -154(208)228)279-99(82)63-261-313(244,330)295-80-44-134(206-26-8-116(170)188-1 52(206)226)277-97(80)61-259-311(242,328)293-78-42-132(204-24-6-114(168)186-150 (204)224)275-95(78)59-257-309(240,326)291-76-40-130(202-22-4-112(166)184-148(2 02)222)273-93(76)57-255-307(238,324)289-74-38-128(271-91(74)55-217)200-20-2-11 0(164)182-146(200)220/h1-36,73-108,127-144,217-218H,37-72H2,(H,237,323)(H,238, 324)(H,239,325)(H,240,326)(H,241,327)(H,242,328)(H,243,329)(H,244,330)(H,245,3 31)(H,246,332)(H,247,333)(H,248,334)(H,249,335)(H,250,336)(H,251,337)(H,252,33 8)(H,253,339)(H2,163,181,219)(H2,164,182,220)(H2,165,183,221)(H2,166,184,222)( H2,167,185,223)(H2,168,186,224)(H2,169,187,225)(H2,170,188,226)(H2,171,189,227 )(H2,172,190,228)(H2,173,191,229)(H2,174,192,230)(H2,175,193,231)(H2,176,194,2 32)(H2,177,195,233)(H2,178,196,234)(H2,179,197,235)(H2,180,198,236)/t73-,74-,7 5-,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+,127+,128+,12 9+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+, 306?,307?,308?,309?,310?,311?,312?,313?,314?,315?,316?,317?,318?,319?,320?,321 ?,322?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LZOBNOQTDJKSMD-OPFNUVDASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -121, 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 "5413.4939480" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C162H217N54O89P17S17" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "5416" }, { 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(=S)(O)OC3CC(OC3COP(=S)(O)OC4C C(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC( OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC 1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1C OP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(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)N 1C=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)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(=S)(O)O[C@H]3C[C @@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H] 5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O [C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H ](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO P(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@ H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O [C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1 C=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)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 { 247, 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 "5412.4905932" } }, count { heavy-atom 339, atom-chiral 54, atom-chiral-def 54, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }