PC-Compounds ::= { { id { id cid 16197577 }, 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 }, element { s, s, 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 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, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 70, 71, 72, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 110, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 126, 127, 128, 129, 130, 131, 132, 133, 133, 134, 135, 136, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 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, 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, 173, 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, 189, 190, 190, 190, 191, 191, 191, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 196, 196, 196, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200, 201, 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, 211, 211, 212, 212, 213, 213, 214, 214, 215, 215, 216, 216, 217, 217, 218, 218, 219, 219, 220, 220, 220, 221, 221, 222, 222, 223, 223, 223, 224, 224, 225, 225, 226, 226, 226, 227, 227, 227, 228, 228, 228, 229, 229, 229, 230, 230, 230, 231, 231, 231, 232, 232, 232, 233, 233, 233, 234, 234, 234, 235, 235, 235, 236, 236, 236, 237, 237, 237, 238, 238, 238, 239, 239, 239, 240, 240, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 253, 254, 254, 254, 255, 256, 256, 257, 258, 258, 258, 259, 259, 259, 260, 261, 262, 262, 262, 263, 263, 264, 264, 265, 265, 266, 266, 267, 267, 268, 268, 269, 269, 270, 270, 271, 271, 272, 272, 273, 273, 274, 274, 275, 275, 276, 276, 277, 277, 278, 278, 278, 279, 279, 279, 280, 280, 281, 282, 282, 283, 283, 284, 284, 284, 285, 286, 286, 287, 287, 288, 288, 288, 289, 289, 290, 290, 290, 291, 292, 292, 293, 293, 294, 294, 295, 295, 296, 296, 297, 297, 298, 298, 299, 299, 300, 300, 301, 301, 302, 302, 303, 303, 304, 304, 315, 315, 320, 320, 321, 321, 321, 322, 322, 325, 325, 326, 326, 326, 327, 328, 328, 329, 329, 330, 330, 332, 332, 333, 333, 334, 334, 335, 335, 336, 336, 337, 337, 338, 338, 339, 339, 340, 340, 341, 341, 342, 342, 343, 343, 344, 344, 346, 346, 347, 347, 348, 348, 349, 349, 365, 365, 367, 367, 368, 368, 372, 372, 374, 374, 376, 376 }, aid2 { 25, 540, 20, 21, 22, 23, 24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 55, 73, 95, 56, 74, 96, 57, 76, 97, 58, 77, 98, 61, 75, 99, 59, 78, 109, 60, 79, 100, 62, 81, 101, 63, 80, 102, 64, 83, 103, 65, 82, 104, 66, 85, 105, 67, 84, 106, 68, 88, 107, 69, 86, 108, 71, 91, 112, 87, 89, 113, 90, 111, 127, 92, 94, 130, 210, 241, 211, 242, 212, 243, 213, 244, 214, 245, 215, 246, 216, 247, 217, 248, 218, 249, 219, 250, 221, 251, 222, 252, 224, 255, 225, 257, 253, 260, 256, 261, 198, 199, 200, 202, 203, 201, 204, 205, 206, 207, 208, 209, 220, 223, 238, 275, 281, 254, 280, 285, 263, 265, 264, 267, 266, 268, 269, 270, 271, 272, 273, 274, 276, 277, 262, 282, 283, 279, 286, 287, 289, 291, 288, 535, 536, 537, 539, 538, 541, 542, 543, 544, 545, 546, 547, 549, 558, 321, 327, 330, 567, 568, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 316, 317, 325, 572, 573, 318, 319, 574, 323, 324, 329, 575, 331, 345, 370, 373, 241, 292, 305, 242, 293, 306, 243, 294, 307, 244, 295, 308, 245, 296, 309, 246, 297, 310, 247, 298, 311, 248, 299, 312, 249, 300, 313, 250, 301, 314, 251, 302, 316, 252, 303, 317, 255, 304, 318, 257, 315, 319, 260, 320, 323, 261, 322, 324, 281, 328, 331, 285, 332, 345, 291, 368, 370, 305, 350, 306, 351, 307, 352, 308, 353, 309, 354, 310, 355, 311, 356, 312, 357, 313, 358, 314, 359, 316, 360, 317, 361, 318, 362, 319, 363, 323, 364, 324, 366, 327, 372, 373, 331, 369, 345, 371, 350, 577, 578, 351, 579, 580, 352, 581, 582, 353, 583, 584, 354, 585, 586, 355, 587, 588, 356, 589, 590, 357, 591, 592, 358, 593, 594, 359, 595, 596, 360, 597, 598, 361, 599, 600, 362, 601, 602, 363, 603, 604, 364, 606, 607, 366, 608, 609, 370, 375, 369, 610, 611, 371, 612, 613, 373, 377, 375, 615, 616, 377, 617, 618, 210, 226, 378, 211, 227, 379, 212, 228, 380, 213, 229, 381, 214, 230, 382, 215, 231, 383, 216, 232, 384, 217, 233, 385, 218, 234, 386, 219, 235, 387, 221, 236, 388, 222, 237, 389, 264, 390, 263, 391, 265, 392, 266, 393, 268, 394, 267, 395, 270, 396, 269, 397, 272, 398, 271, 399, 224, 239, 400, 274, 401, 273, 402, 225, 240, 403, 277, 404, 276, 405, 241, 406, 407, 242, 408, 409, 243, 410, 411, 244, 412, 413, 245, 414, 415, 246, 416, 417, 247, 418, 419, 248, 420, 421, 249, 422, 423, 250, 424, 425, 251, 426, 427, 252, 428, 429, 253, 258, 430, 255, 431, 432, 257, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 283, 447, 256, 259, 448, 449, 282, 450, 451, 260, 452, 453, 261, 454, 455, 456, 457, 275, 278, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 482, 483, 287, 481, 484, 485, 486, 487, 281, 488, 489, 280, 284, 490, 286, 491, 492, 493, 494, 495, 496, 285, 497, 498, 499, 500, 501, 502, 503, 289, 290, 504, 329, 505, 291, 506, 507, 508, 333, 509, 334, 510, 335, 511, 336, 512, 337, 513, 338, 514, 339, 515, 340, 516, 341, 517, 342, 518, 343, 519, 344, 520, 346, 521, 347, 522, 348, 523, 325, 330, 524, 349, 525, 326, 526, 327, 527, 528, 529, 365, 530, 531, 532, 533, 534, 367, 548, 350, 550, 351, 551, 352, 552, 353, 553, 354, 554, 355, 555, 356, 556, 357, 557, 358, 559, 359, 560, 360, 561, 361, 562, 362, 563, 363, 564, 364, 565, 366, 566, 369, 569, 371, 570, 374, 571, 376, 576, 375, 605, 377, 614 }, order { single, single, double, 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, 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, double, double, double, double, double, double, double, double, double, double, double, double, single, single, single, double, double, 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, 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, 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, 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, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 198, above 55, top 210, bottom 226, below 378, parity any, type tetrahedral }, tetrahedral { center 199, above 56, top 211, bottom 227, below 379, parity any, type tetrahedral }, tetrahedral { center 200, above 57, top 212, bottom 228, below 380, parity any, type tetrahedral }, tetrahedral { center 201, above 60, top 213, bottom 229, below 381, parity any, type tetrahedral }, tetrahedral { center 202, above 58, top 214, bottom 230, below 382, parity any, type tetrahedral }, tetrahedral { center 203, above 59, top 215, bottom 231, below 383, parity any, type tetrahedral }, tetrahedral { center 204, above 61, top 216, bottom 232, below 384, parity any, type tetrahedral }, tetrahedral { center 205, above 62, top 217, bottom 233, below 385, parity any, type tetrahedral }, tetrahedral { center 206, above 63, top 218, bottom 234, below 386, parity any, type tetrahedral }, tetrahedral { center 207, above 64, top 219, bottom 235, below 387, parity any, type tetrahedral }, tetrahedral { center 208, above 65, top 221, bottom 236, below 388, parity any, type tetrahedral }, tetrahedral { center 209, above 66, top 222, bottom 237, below 389, parity any, type tetrahedral }, tetrahedral { center 210, above 39, top 198, bottom 264, below 390, parity any, type tetrahedral }, tetrahedral { center 211, above 40, top 199, bottom 263, below 391, parity any, type tetrahedral }, tetrahedral { center 212, above 41, top 200, bottom 265, below 392, parity any, type tetrahedral }, tetrahedral { center 213, above 42, top 201, bottom 266, below 393, parity any, type tetrahedral }, tetrahedral { center 214, above 43, top 202, bottom 268, below 394, parity any, type tetrahedral }, tetrahedral { center 215, above 44, top 203, bottom 267, below 395, parity any, type tetrahedral }, tetrahedral { center 216, above 45, top 204, bottom 270, below 396, parity any, type tetrahedral }, tetrahedral { center 217, above 46, top 205, bottom 269, below 397, parity any, type tetrahedral }, tetrahedral { center 218, above 47, top 206, bottom 272, below 398, parity any, type tetrahedral }, tetrahedral { center 219, above 48, top 207, bottom 271, below 399, parity any, type tetrahedral }, tetrahedral { center 220, above 67, top 224, bottom 239, below 400, parity any, type tetrahedral }, tetrahedral { center 221, above 49, top 208, bottom 274, below 401, parity any, type tetrahedral }, tetrahedral { center 222, above 50, top 209, bottom 273, below 402, parity any, type tetrahedral }, tetrahedral { center 223, above 68, top 225, bottom 240, below 403, parity any, type tetrahedral }, tetrahedral { center 224, above 51, top 220, bottom 277, below 404, parity any, type tetrahedral }, tetrahedral { center 225, above 52, top 223, bottom 276, below 405, parity any, type tetrahedral }, tetrahedral { center 238, above 69, top 253, bottom 258, below 430, parity any, type tetrahedral }, tetrahedral { center 241, above 39, top 138, bottom 226, below 435, parity any, type tetrahedral }, tetrahedral { center 242, above 40, top 139, bottom 227, below 436, parity any, type tetrahedral }, tetrahedral { center 243, above 41, top 140, bottom 228, below 437, parity any, type tetrahedral }, tetrahedral { center 244, above 42, top 141, bottom 229, below 438, parity any, type tetrahedral }, tetrahedral { center 245, above 43, top 142, bottom 230, below 439, parity any, type tetrahedral }, tetrahedral { center 246, above 44, top 143, bottom 231, below 440, parity any, type tetrahedral }, tetrahedral { center 247, above 45, top 144, bottom 232, below 441, parity any, type tetrahedral }, tetrahedral { center 248, above 46, top 145, bottom 233, below 442, parity any, type tetrahedral }, tetrahedral { center 249, above 47, top 146, bottom 234, below 443, parity any, type tetrahedral }, tetrahedral { center 250, above 48, top 147, bottom 235, below 444, parity any, type tetrahedral }, tetrahedral { center 251, above 49, top 148, bottom 236, below 445, parity any, type tetrahedral }, tetrahedral { center 252, above 50, top 149, bottom 237, below 446, parity any, type tetrahedral }, tetrahedral { center 253, above 53, top 238, bottom 283, below 447, parity any, type tetrahedral }, tetrahedral { center 254, above 71, top 256, bottom 259, below 448, parity any, type tetrahedral }, tetrahedral { center 255, above 51, top 150, bottom 239, below 449, parity any, type tetrahedral }, tetrahedral { center 256, above 54, top 254, bottom 282, below 450, parity any, type tetrahedral }, tetrahedral { center 257, above 52, top 151, bottom 240, below 451, parity any, type tetrahedral }, tetrahedral { center 260, above 53, top 152, bottom 258, below 456, parity any, type tetrahedral }, tetrahedral { center 261, above 54, top 153, bottom 259, below 457, parity any, type tetrahedral }, tetrahedral { center 262, above 87, top 275, bottom 278, below 458, parity any, type tetrahedral }, tetrahedral { center 275, above 70, top 262, bottom 287, below 481, parity any, type tetrahedral }, tetrahedral { center 279, above 90, top 280, bottom 284, below 490, parity any, type tetrahedral }, tetrahedral { center 280, above 72, top 279, bottom 286, below 491, parity any, type tetrahedral }, tetrahedral { center 281, above 70, top 154, bottom 278, below 492, parity any, type tetrahedral }, tetrahedral { center 285, above 72, top 155, bottom 284, below 499, parity any, type tetrahedral }, tetrahedral { center 288, above 94, top 289, bottom 290, below 504, parity any, type tetrahedral }, tetrahedral { center 289, above 93, top 288, bottom 329, below 505, parity any, type tetrahedral }, tetrahedral { center 291, above 93, top 156, bottom 290, below 508, parity any, type tetrahedral }, tetrahedral { center 321, above 110, top 325, bottom 330, below 524, parity any, type tetrahedral }, tetrahedral { center 325, above 126, top 321, bottom 326, below 526, parity any, type tetrahedral }, tetrahedral { center 327, above 110, top 173, bottom 326, below 529, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618 }, conformers { { x { { 202686, 10, -4 }, { 204237, 10, -4 }, { 158689, 10, -4 }, { 152302, 10, -4 }, { 220662, 10, -4 }, { 242626, 10, -4 }, { 183661, 10, -4 }, { 127757, 10, -4 }, { 280439, 10, -4 }, { 84299, 10, -4 }, { 322961, 10, -4 }, { 77912, 10, -4 }, { 368509, 10, -4 }, { 114913, 10, -4 }, { 406898, 10, -4 }, { 134683, 10, -4 }, { 430994, 10, -4 }, { 97682, 10, -4 }, { 422762, 10, -4 }, { 203192, 10, -4 }, { 16538, 10, -3 }, { 162302, 10, -4 }, { 210662, 10, -4 }, { 250716, 10, -4 }, { 195994, 10, -4 }, { 17697, 10, -3 }, { 128802, 10, -4 }, { 281484, 10, -4 }, { 9099, 10, -3 }, { 329652, 10, -4 }, { 87912, 10, -4 }, { 367464, 10, -4 }, { 121605, 10, -4 }, { 414988, 10, -4 }, { 124683, 10, -4 }, { 440775, 10, -4 }, { 9099, 10, -3 }, { 427762, 10, -4 }, { 232105, 10, -4 }, { 172424, 10, -4 }, { 142815, 10, -4 }, { 210092, 10, -4 }, { 230149, 10, -4 }, { 162872, 10, -4 }, { 250835, 10, -4 }, { 153642, 10, -4 }, { 306324, 10, -4 }, { 98034, 10, -4 }, { 336696, 10, -4 }, { 68425, 10, -4 }, { 396377, 10, -4 }, { 88482, 10, -4 }, { 446638, 10, -4 }, { 14417, 10, -3 }, { 213137, 10, -4 }, { 172812, 10, -4 }, { 162302, 10, -4 }, { 210662, 10, -4 }, { 188563, 10, -4 }, { 184401, 10, -4 }, { 256594, 10, -4 }, { 138748, 10, -4 }, { 29143, 10, -3 }, { 98422, 10, -4 }, { 337083, 10, -4 }, { 87912, 10, -4 }, { 377409, 10, -4 }, { 114173, 10, -4 }, { 420866, 10, -4 }, { 454218, 10, -4 }, { 124683, 10, -4 }, { 124113, 10, -4 }, { 193247, 10, -4 }, { 157949, 10, -4 }, { 244838, 10, -4 }, { 162302, 10, -4 }, { 210662, 10, -4 }, { 203426, 10, -4 }, { 169538, 10, -4 }, { 271539, 10, -4 }, { 118857, 10, -4 }, { 32222, 10, -3 }, { 83559, 10, -4 }, { 357519, 10, -4 }, { 87912, 10, -4 }, { 40911, 10, -3 }, { 438696, 10, -4 }, { 129036, 10, -4 }, { 442855, 10, -4 }, { 98422, 10, -4 }, { 124683, 10, -4 }, { 436422, 10, -4 }, { 424102, 10, -4 }, { 419102, 10, -4 }, { 202147, 10, -4 }, { 172071, 10, -4 }, { 172302, 10, -4 }, { 200662, 10, -4 }, { 258806, 10, -4 }, { 170279, 10, -4 }, { 129848, 10, -4 }, { 28253, 10, -3 }, { 97682, 10, -4 }, { 336343, 10, -4 }, { 97912, 10, -4 }, { 366419, 10, -4 }, { 128296, 10, -4 }, { 423078, 10, -4 }, { 189303, 10, -4 }, { 68425, 10, -4 }, { 83559, 10, -4 }, { 114683, 10, -4 }, { 450557, 10, -4 }, { 241336, 10, -4 }, { 166801, 10, -4 }, { 12968, 10, -3 }, { 226892, 10, -4 }, { 243284, 10, -4 }, { 174097, 10, -4 }, { 2417, 10, -2 }, { 159369, 10, -4 }, { 312051, 10, -4 }, { 69231, 10, -4 }, { 331072, 10, -4 }, { 5529, 10, -3 }, { 87912, 10, -4 }, { 84299, 10, -4 }, { 405607, 10, -4 }, { 71682, 10, -4 }, { 432762, 10, -4 }, { 464613, 10, -4 }, { 157305, 10, -4 }, { 444134, 10, -4 }, { 469044, 10, -4 }, { 112888, 10, -4 }, { 394211, 10, -4 }, { 51669, 10, -4 }, { 224015, 10, -4 }, { 155211, 10, -4 }, { 12787, 10, -3 }, { 21288, 10, -3 }, { 245095, 10, -4 }, { 160084, 10, -4 }, { 23304, 10, -3 }, { 142427, 10, -4 }, { 295109, 10, -4 }, { 80821, 10, -4 }, { 319483, 10, -4 }, { 5348, 10, -3 }, { 388287, 10, -4 }, { 85695, 10, -4 }, { 453024, 10, -4 }, { 159115, 10, -4 }, { 470854, 10, -4 }, { 1269, 10, -2 }, { 408224, 10, -4 }, { 232675, 10, -4 }, { 149859, 10, -4 }, { 113857, 10, -4 }, { 228703, 10, -4 }, { 259107, 10, -4 }, { 158274, 10, -4 }, { 224379, 10, -4 }, { 147779, 10, -4 }, { 300461, 10, -4 }, { 63879, 10, -4 }, { 31413, 10, -3 }, { 39467, 10, -4 }, { 396947, 10, -4 }, { 69872, 10, -4 }, { 469966, 10, -4 }, { 173128, 10, -4 }, { 5348, 10, -3 }, { 484867, 10, -4 }, { 128711, 10, -4 }, { 224015, 10, -4 }, { 132917, 10, -4 }, { 98034, 10, -4 }, { 230513, 10, -4 }, { 27493, 10, -3 }, { 142451, 10, -4 }, { 207059, 10, -4 }, { 13619, 10, -3 }, { 288872, 10, -4 }, { 58527, 10, -4 }, { 297188, 10, -4 }, { 23644, 10, -4 }, { 388287, 10, -4 }, { 68061, 10, -4 }, { 475318, 10, -4 }, { 188951, 10, -4 }, { 392401, 10, -4 }, { 50069, 10, -3 }, { 144534, 10, -4 }, { 37657, 10, -4 }, { 39059, 10, -3 }, { 23644, 10, -4 }, { 219015, 10, -4 }, { 170732, 10, -4 }, { 153642, 10, -4 }, { 193912, 10, -4 }, { 219323, 10, -4 }, { 179052, 10, -4 }, { 252527, 10, -4 }, { 142815, 10, -4 }, { 295497, 10, -4 }, { 96343, 10, -4 }, { 335004, 10, -4 }, { 79252, 10, -4 }, { 229015, 10, -4 }, { 177424, 10, -4 }, { 152596, 10, -4 }, { 202002, 10, -4 }, { 220368, 10, -4 }, { 170962, 10, -4 }, { 257527, 10, -4 }, { 152596, 10, -4 }, { 305278, 10, -4 }, { 103034, 10, -4 }, { 383287, 10, -4 }, { 341696, 10, -4 }, { 78207, 10, -4 }, { 104663, 10, -4 }, { 393287, 10, -4 }, { 96572, 10, -4 }, { 215925, 10, -4 }, { 161597, 10, -4 }, { 144506, 10, -4 }, { 197002, 10, -4 }, { 228458, 10, -4 }, { 175962, 10, -4 }, { 242745, 10, -4 }, { 137815, 10, -4 }, { 290497, 10, -4 }, { 87207, 10, -4 }, { 325869, 10, -4 }, { 70116, 10, -4 }, { 430811, 10, -4 }, { 380197, 10, -4 }, { 101572, 10, -4 }, { 224015, 10, -4 }, { 162642, 10, -4 }, { 137815, 10, -4 }, { 207002, 10, -4 }, { 235149, 10, -4 }, { 165962, 10, -4 }, { 2417, 10, -2 }, { 144506, 10, -4 }, { 297188, 10, -4 }, { 88253, 10, -4 }, { 326914, 10, -4 }, { 63425, 10, -4 }, { 437502, 10, -4 }, { 133343, 10, -4 }, { 388287, 10, -4 }, { 134388, 10, -4 }, { 91572, 10, -4 }, { 435811, 10, -4 }, { 142479, 10, -4 }, { 445592, 10, -4 }, { 14917, 10, -3 }, { 446128, 10, -4 }, { 187369, 10, -4 }, { 234893, 10, -4 }, { 160028, 10, -4 }, { 202002, 10, -4 }, { 170962, 10, -4 }, { 212936, 10, -4 }, { 160028, 10, -4 }, { 267472, 10, -4 }, { 112979, 10, -4 }, { 31271, 10, -3 }, { 85638, 10, -4 }, { 351641, 10, -4 }, { 445082, 10, -4 }, { 96572, 10, -4 }, { 399165, 10, -4 }, { 455909, 10, -4 }, { 107932, 10, -4 }, { 116023, 10, -4 }, { 460909, 10, -4 }, { 126957, 10, -4 }, { 435423, 10, -4 }, { 111023, 10, -4 }, { 121023, 10, -4 }, { 116023, 10, -4 }, { 436422, 10, -4 }, { 419102, 10, -4 }, { 427192, 10, -4 }, { 411012, 10, -4 }, { 414102, 10, -4 }, { 215355, 10, -4 }, { 1457, 10, -2 }, { 121992, 10, -4 }, { 208813, 10, -4 }, { 250972, 10, -4 }, { 150139, 10, -4 }, { 224379, 10, -4 }, { 132917, 10, -4 }, { 285599, 10, -4 }, { 829, 10, -2 }, { 309972, 10, -4 }, { 47602, 10, -4 }, { 379627, 10, -4 }, { 232675, 10, -4 }, { 15729, 10, -3 }, { 123802, 10, -4 }, { 222825, 10, -4 }, { 249162, 10, -4 }, { 164152, 10, -4 }, { 23304, 10, -3 }, { 149859, 10, -4 }, { 302541, 10, -4 }, { 7131, 10, -3 }, { 89762, 10, -4 }, { 321562, 10, -4 }, { 49413, 10, -4 }, { 396947, 10, -4 }, { 75749, 10, -4 }, { 450945, 10, -4 }, { 78207, 10, -4 }, { 164993, 10, -4 }, { 462534, 10, -4 }, { 163182, 10, -4 }, { 79252, 10, -4 }, { 70116, 10, -4 }, { 63425, 10, -4 }, { 476732, 10, -4 }, { 436702, 10, -4 }, { 85638, 10, -4 }, { 474922, 10, -4 }, { 136846, 10, -4 }, { 215355, 10, -4 }, { 138269, 10, -4 }, { 112047, 10, -4 }, { 21469, 10, -3 }, { 260918, 10, -4 }, { 144261, 10, -4 }, { 215719, 10, -4 }, { 130837, 10, -4 }, { 283519, 10, -4 }, { 75469, 10, -4 }, { 302541, 10, -4 }, { 37657, 10, -4 }, { 122833, 10, -4 }, { 379627, 10, -4 }, { 83884, 10, -4 }, { 458376, 10, -4 }, { 174938, 10, -4 }, { 224015, 10, -4 }, { 140348, 10, -4 }, { 107979, 10, -4 }, { 224636, 10, -4 }, { 264985, 10, -4 }, { 148329, 10, -4 }, { 215719, 10, -4 }, { 138269, 10, -4 }, { 290951, 10, -4 }, { 65958, 10, -4 }, { 30462, 10, -3 }, { 3359, 10, -3 }, { 388287, 10, -4 }, { 73939, 10, -4 }, { 467887, 10, -4 }, { 486678, 10, -4 }, { 179006, 10, -4 }, { 142724, 10, -4 }, { 412291, 10, -4 }, { 490745, 10, -4 }, { 398279, 10, -4 }, { 138656, 10, -4 }, { 49413, 10, -4 }, { 47602, 10, -4 }, { 406413, 10, -4 }, { 396468, 10, -4 }, { 39467, 10, -4 }, { 3359, 10, -3 }, { 212891, 10, -4 }, { 165914, 10, -4 }, { 158841, 10, -4 }, { 189528, 10, -4 }, { 219647, 10, -4 }, { 183436, 10, -4 }, { 248625, 10, -4 }, { 136623, 10, -4 }, { 289305, 10, -4 }, { 102331, 10, -4 }, { 330186, 10, -4 }, { 78927, 10, -4 }, { 235139, 10, -4 }, { 180801, 10, -4 }, { 150992, 10, -4 }, { 207526, 10, -4 }, { 221973, 10, -4 }, { 165438, 10, -4 }, { 259748, 10, -4 }, { 158385, 10, -4 }, { 311067, 10, -4 }, { 106411, 10, -4 }, { 377163, 10, -4 }, { 345072, 10, -4 }, { 76602, 10, -4 }, { 105632, 10, -4 }, { 399411, 10, -4 }, { 91048, 10, -4 }, { 212825, 10, -4 }, { 210261, 10, -4 }, { 155533, 10, -4 }, { 159681, 10, -4 }, { 13949, 10, -3 }, { 147606, 10, -4 }, { 190938, 10, -4 }, { 19765, 10, -3 }, { 225358, 10, -4 }, { 233474, 10, -4 }, { 175314, 10, -4 }, { 182027, 10, -4 }, { 242097, 10, -4 }, { 236545, 10, -4 }, { 132799, 10, -4 }, { 133666, 10, -4 }, { 285481, 10, -4 }, { 286348, 10, -4 }, { 81143, 10, -4 }, { 85291, 10, -4 }, { 319804, 10, -4 }, { 323953, 10, -4 }, { 651, 10, -2 }, { 73216, 10, -4 }, { 428589, 10, -4 }, { 377097, 10, -4 }, { 374533, 10, -4 }, { 100924, 10, -4 }, { 107637, 10, -4 }, { 218491, 10, -4 }, { 156854, 10, -4 }, { 135593, 10, -4 }, { 204187, 10, -4 }, { 237371, 10, -4 }, { 168777, 10, -4 }, { 2365, 10, -2 }, { 138517, 10, -4 }, { 302007, 10, -4 }, { 89857, 10, -4 }, { 328519, 10, -4 }, { 61203, 10, -4 }, { 442321, 10, -4 }, { 128143, 10, -4 }, { 382763, 10, -4 }, { 135993, 10, -4 }, { 85449, 10, -4 }, { 437727, 10, -4 }, { 430147, 10, -4 }, { 139379, 10, -4 }, { 147494, 10, -4 }, { 451381, 10, -4 }, { 151392, 10, -4 }, { 44034, 10, -3 }, { 18566, 10, -3 }, { 192942, 10, -4 }, { 22932, 10, -3 }, { 236602, 10, -4 }, { 163313, 10, -4 }, { 165776, 10, -4 }, { 199881, 10, -4 }, { 195896, 10, -4 }, { 177068, 10, -4 }, { 173083, 10, -4 }, { 217822, 10, -4 }, { 210026, 10, -4 }, { 162939, 10, -4 }, { 155142, 10, -4 }, { 273488, 10, -4 }, { 267039, 10, -4 }, { 11127, 10, -3 }, { 118552, 10, -4 }, { 315621, 10, -4 }, { 307824, 10, -4 }, { 88924, 10, -4 }, { 91387, 10, -4 }, { 445407, 10, -4 }, { 349932, 10, -4 }, { 357213, 10, -4 }, { 102678, 10, -4 }, { 98693, 10, -4 }, { 393592, 10, -4 }, { 400874, 10, -4 }, { 461573, 10, -4 }, { 453993, 10, -4 }, { 106963, 10, -4 }, { 121547, 10, -4 }, { 463131, 10, -4 }, { 121208, 10, -4 }, { 123671, 10, -4 }, { 429675, 10, -4 }, { 432138, 10, -4 }, { 104958, 10, -4 }, { 111671, 10, -4 }, { 127146, 10, -4 }, { 113902, 10, -4 }, { 109917, 10, -4 }, { 434302, 10, -4 }, { 430316, 10, -4 }, { 424626, 10, -4 }, { 431576, 10, -4 }, { 407912, 10, -4 }, { 405348, 10, -4 }, { 416916, 10, -4 }, { 209986, 10, -4 }, { 144411, 10, -4 }, { 124514, 10, -4 }, { 202646, 10, -4 }, { 248451, 10, -4 }, { 147617, 10, -4 }, { 224379, 10, -4 }, { 128309, 10, -4 }, { 280991, 10, -4 }, { 88797, 10, -4 }, { 308683, 10, -4 }, { 50124, 10, -4 }, { 374257, 10, -4 }, { 95928, 10, -4 }, { 445048, 10, -4 }, { 76602, 10, -4 }, { 162471, 10, -4 }, { 78927, 10, -4 }, { 651, 10, -2 }, { 73216, 10, -4 }, { 61203, 10, -4 }, { 474211, 10, -4 }, { 441588, 10, -4 }, { 433792, 10, -4 }, { 88924, 10, -4 }, { 91387, 10, -4 }, { 196483, 10, -4 }, { 170156, 10, -4 }, { 175402, 10, -4 }, { 258158, 10, -4 }, { 197562, 10, -4 }, { 20077, 10, -3 }, { 164214, 10, -4 }, { 124832, 10, -4 }, { 288194, 10, -4 }, { 95766, 10, -4 }, { 342408, 10, -4 }, { 101012, 10, -4 }, { 371434, 10, -4 }, { 139367, 10, -4 }, { 13436, 10, -3 }, { 209986, 10, -4 }, { 132372, 10, -4 }, { 108402, 10, -4 }, { 212169, 10, -4 }, { 264562, 10, -4 }, { 138095, 10, -4 }, { 21035, 10, -3 }, { 124941, 10, -4 }, { 42243, 10, -3 }, { 277623, 10, -4 }, { 76758, 10, -4 }, { 296644, 10, -4 }, { 34013, 10, -4 }, { 374257, 10, -4 }, { 86406, 10, -4 }, { 457087, 10, -4 }, { 178582, 10, -4 }, { 111583, 10, -4 }, { 454706, 10, -4 }, { 490322, 10, -4 }, { 14889, 10, -3 }, { 418457, 10, -4 }, { 87912, 10, -4 }, { 78235, 10, -4 }, { 438962, 10, -4 }, { 45003, 10, -3 }, { 53057, 10, -4 }, { 218646, 10, -4 }, { 229385, 10, -4 }, { 12702, 10, -3 }, { 134206, 10, -4 }, { 95512, 10, -4 }, { 9439, 10, -3 }, { 227992, 10, -4 }, { 236679, 10, -4 }, { 277452, 10, -4 }, { 278574, 10, -4 }, { 144973, 10, -4 }, { 136285, 10, -4 }, { 201689, 10, -4 }, { 207059, 10, -4 }, { 130293, 10, -4 }, { 140797, 10, -4 }, { 282975, 10, -4 }, { 293479, 10, -4 }, { 5263, 10, -3 }, { 59816, 10, -4 }, { 291292, 10, -4 }, { 298477, 10, -4 }, { 21122, 10, -4 }, { 2, 10, 0 }, { 382918, 10, -4 }, { 393656, 10, -4 }, { 70583, 10, -4 }, { 61895, 10, -4 }, { 408935, 10, -4 }, { 481215, 10, -4 }, { 474029, 10, -4 }, { 191472, 10, -4 }, { 192595, 10, -4 }, { 503212, 10, -4 }, { 504334, 10, -4 }, { 1507, 10, -2 }, { 142012, 10, -4 }, { 36946, 10, -4 }, { 393112, 10, -4 }, { 384424, 10, -4 }, { 21122, 10, -4 }, { 2, 10, 0 } }, y { { 71988, 10, -4 }, { 186994, 10, -4 }, { 154577, 10, -4 }, { 99036, 10, -4 }, { 29319, 10, -4 }, { 163081, 10, -4 }, { -12591, 10, -4 }, { -13138, 10, -4 }, { 121902, 10, -4 }, { -25665, 10, -4 }, { 137311, 10, -4 }, { -81206, 10, -4 }, { 169728, 10, -4 }, { -123116, 10, -4 }, { 145815, 10, -4 }, { -163794, 10, -4 }, { 113042, 10, -4 }, { -205704, 10, -4 }, { 73205, 10, -4 }, { 177049, 10, -4 }, { 147145, 10, -4 }, { 99036, 10, -4 }, { 29319, 10, -4 }, { 168959, 10, -4 }, { 64557, 10, -4 }, { -516, 10, -3 }, { -3192, 10, -4 }, { 131847, 10, -4 }, { -33096, 10, -4 }, { 129879, 10, -4 }, { -81206, 10, -4 }, { 159783, 10, -4 }, { -115685, 10, -4 }, { 151693, 10, -4 }, { -163794, 10, -4 }, { 110962, 10, -4 }, { -198273, 10, -4 }, { 64544, 10, -4 }, { 193604, 10, -4 }, { 17971, 10, -3 }, { 12606, 10, -3 }, { -1559, 10, -4 }, { 56343, 10, -4 }, { 68158, 10, -4 }, { 135641, 10, -4 }, { -25398, 10, -4 }, { 109642, 10, -4 }, { -532, 10, -4 }, { 162444, 10, -4 }, { -54181, 10, -4 }, { 176339, 10, -4 }, { -112083, 10, -4 }, { 141284, 10, -4 }, { -13677, 10, -3 }, { 176004, 10, -4 }, { 153836, 10, -4 }, { 109036, 10, -4 }, { 39319, 10, -4 }, { 71248, 10, -4 }, { 1531, 10, -4 }, { 160869, 10, -4 }, { -4238, 10, -4 }, { 130802, 10, -4 }, { -26405, 10, -4 }, { 136571, 10, -4 }, { -71206, 10, -4 }, { 158738, 10, -4 }, { -108993, 10, -4 }, { 143603, 10, -4 }, { 80477, 10, -4 }, { -153794, 10, -4 }, { -194672, 10, -4 }, { 178094, 10, -4 }, { 140454, 10, -4 }, { 177049, 10, -4 }, { 89036, 10, -4 }, { 19319, 10, -4 }, { 57866, 10, -4 }, { -11851, 10, -4 }, { 132892, 10, -4 }, { -2147, 10, -4 }, { 123188, 10, -4 }, { -39788, 10, -4 }, { 160829, 10, -4 }, { -91206, 10, -4 }, { 159783, 10, -4 }, { 101181, 10, -4 }, { -122376, 10, -4 }, { 120744, 10, -4 }, { -191582, 10, -4 }, { -173794, 10, -4 }, { 69544, 10, -4 }, { 34156, 10, -4 }, { 59544, 10, -4 }, { 167104, 10, -4 }, { 139714, 10, -4 }, { 99036, 10, -4 }, { 29319, 10, -4 }, { 174837, 10, -4 }, { 2272, 10, -4 }, { 6753, 10, -4 }, { 141792, 10, -4 }, { -40528, 10, -4 }, { 122448, 10, -4 }, { -81206, 10, -4 }, { 149838, 10, -4 }, { -108253, 10, -4 }, { 157571, 10, -4 }, { 57125, 10, -4 }, { -219358, 10, -4 }, { -204964, 10, -4 }, { -163794, 10, -4 }, { 108883, 10, -4 }, { 209482, 10, -4 }, { 197193, 10, -4 }, { 99129, 10, -4 }, { -8979, 10, -4 }, { 29412, 10, -4 }, { 40376, 10, -4 }, { 119709, 10, -4 }, { -42848, 10, -4 }, { 92192, 10, -4 }, { -8791, 10, -4 }, { 179928, 10, -4 }, { -81112, 10, -4 }, { -236382, 10, -4 }, { -190841, 10, -4 }, { 192217, 10, -4 }, { -119503, 10, -4 }, { 55884, 10, -4 }, { 145049, 10, -4 }, { -163701, 10, -4 }, { 40066, 10, -4 }, { 69638, 10, -4 }, { -222453, 10, -4 }, { 36247, 10, -4 }, { -211838, 10, -4 }, { 209482, 10, -4 }, { 184322, 10, -4 }, { 116355, 10, -4 }, { -1916, 10, -3 }, { 46638, 10, -4 }, { 50557, 10, -4 }, { 134709, 10, -4 }, { -39246, 10, -4 }, { 95793, 10, -4 }, { 408, 10, -3 }, { 167056, 10, -4 }, { -63887, 10, -4 }, { 192217, 10, -4 }, { -129684, 10, -4 }, { 157921, 10, -4 }, { -146475, 10, -4 }, { 86863, 10, -4 }, { -212272, 10, -4 }, { 26066, 10, -4 }, { 224482, 10, -4 }, { 200795, 10, -4 }, { 106174, 10, -4 }, { -26204, 10, -4 }, { 36457, 10, -4 }, { 33332, 10, -4 }, { 119709, 10, -4 }, { -55719, 10, -4 }, { 7932, 10, -3 }, { 7682, 10, -4 }, { 183529, 10, -4 }, { -74068, 10, -4 }, { 207217, 10, -4 }, { -136729, 10, -4 }, { 161522, 10, -4 }, { -156656, 10, -4 }, { -229063, 10, -4 }, { 76682, 10, -4 }, { -229498, 10, -4 }, { 239482, 10, -4 }, { 204396, 10, -4 }, { 113219, 10, -4 }, { -4343, 10, -3 }, { 43502, 10, -4 }, { 26287, 10, -4 }, { 119709, 10, -4 }, { -68591, 10, -4 }, { 66448, 10, -4 }, { 24154, 10, -4 }, { 18713, 10, -3 }, { -67023, 10, -4 }, { 222217, 10, -4 }, { -153955, 10, -4 }, { 177995, 10, -4 }, { -149611, 10, -4 }, { 19021, 10, -4 }, { 83727, 10, -4 }, { -236543, 10, -4 }, { -222019, 10, -4 }, { 1795, 10, -4 }, { -232199, 10, -4 }, { 184094, 10, -4 }, { 163618, 10, -4 }, { 114036, 10, -4 }, { -1559, 10, -4 }, { 44319, 10, -4 }, { 68158, 10, -4 }, { 151733, 10, -4 }, { -13373, 10, -4 }, { 121666, 10, -4 }, { -16624, 10, -4 }, { 146352, 10, -4 }, { -66206, 10, -4 }, { 184094, 10, -4 }, { 171049, 10, -4 }, { 123981, 10, -4 }, { 4319, 10, -4 }, { 54264, 10, -4 }, { 74036, 10, -4 }, { 143073, 10, -4 }, { -15452, 10, -4 }, { 119587, 10, -4 }, { -9192, 10, -4 }, { 166828, 10, -4 }, { 153784, 10, -4 }, { -5626, 10, -3 }, { -112083, 10, -4 }, { 166828, 10, -4 }, { -106206, 10, -4 }, { 193604, 10, -4 }, { 167685, 10, -4 }, { 109968, 10, -4 }, { -11069, 10, -4 }, { 40252, 10, -4 }, { 58647, 10, -4 }, { 149654, 10, -4 }, { -22034, 10, -4 }, { 113006, 10, -4 }, { -12556, 10, -4 }, { 15042, 10, -3 }, { -70273, 10, -4 }, { 144648, 10, -4 }, { 176339, 10, -4 }, { -121594, 10, -4 }, { 199482, 10, -4 }, { 17763, 10, -3 }, { 1174, 10, -2 }, { -11069, 10, -4 }, { 47683, 10, -4 }, { 58647, 10, -4 }, { 139709, 10, -4 }, { -29465, 10, -4 }, { 105574, 10, -4 }, { -2611, 10, -4 }, { 160365, 10, -4 }, { -62842, 10, -4 }, { 137217, 10, -4 }, { -148794, 10, -4 }, { 182217, 10, -4 }, { -138849, 10, -4 }, { -121594, 10, -4 }, { 153308, 10, -4 }, { -152861, 10, -4 }, { 151229, 10, -4 }, { -14543, 10, -3 }, { 9449, 10, -3 }, { 170004, 10, -4 }, { 176004, 10, -4 }, { 130672, 10, -4 }, { 14319, 10, -4 }, { 84036, 10, -4 }, { 60956, 10, -4 }, { -8761, 10, -4 }, { 142028, 10, -4 }, { -10237, 10, -4 }, { 126278, 10, -4 }, { -49569, 10, -4 }, { 152738, 10, -4 }, { 84544, 10, -4 }, { -96206, 10, -4 }, { 158738, 10, -4 }, { 96569, 10, -4 }, { -194672, 10, -4 }, { -188794, 10, -4 }, { 87909, 10, -4 }, { -132157, 10, -4 }, { 127435, 10, -4 }, { -204182, 10, -4 }, { -204182, 10, -4 }, { -178794, 10, -4 }, { 79544, 10, -4 }, { 49544, 10, -4 }, { 43667, 10, -4 }, { 43667, 10, -4 }, { 34156, 10, -4 }, { 214482, 10, -4 }, { 181232, 10, -4 }, { 124445, 10, -4 }, { -28295, 10, -4 }, { 54728, 10, -4 }, { 51602, 10, -4 }, { 139709, 10, -4 }, { -42337, 10, -4 }, { 92703, 10, -4 }, { 13862, 10, -4 }, { 163966, 10, -4 }, { -55797, 10, -4 }, { 197217, 10, -4 }, { 214482, 10, -4 }, { 194103, 10, -4 }, { 107219, 10, -4 }, { -18114, 10, -4 }, { 37502, 10, -4 }, { 41422, 10, -4 }, { 124709, 10, -4 }, { -45938, 10, -4 }, { 89102, 10, -4 }, { 99, 10, -3 }, { -13882, 10, -3 }, { 176838, 10, -4 }, { -73022, 10, -4 }, { 197217, 10, -4 }, { -128639, 10, -4 }, { 167702, 10, -4 }, { -221437, 10, -4 }, { -138385, 10, -4 }, { 15483, 10, -3 }, { -155611, 10, -4 }, { -231382, 10, -4 }, { -23545, 10, -3 }, { -228018, 10, -4 }, { 94953, 10, -4 }, { 46757, 10, -4 }, { -214746, 10, -4 }, { 77728, 10, -4 }, { -211227, 10, -4 }, { 224482, 10, -4 }, { 187923, 10, -4 }, { 123399, 10, -4 }, { -36385, 10, -4 }, { 53683, 10, -4 }, { 43512, 10, -4 }, { 134709, 10, -4 }, { -52118, 10, -4 }, { 82921, 10, -4 }, { 20553, 10, -4 }, { 170657, 10, -4 }, { -56842, 10, -4 }, { -221408, 10, -4 }, { 207217, 10, -4 }, { -14691, 10, -3 }, { 174393, 10, -4 }, { -13943, 10, -3 }, { 229482, 10, -4 }, { 197704, 10, -4 }, { 114264, 10, -4 }, { -3534, 10, -3 }, { 44547, 10, -4 }, { 34377, 10, -4 }, { 124709, 10, -4 }, { -58809, 10, -4 }, { 7623, 10, -3 }, { 17463, 10, -4 }, { 180439, 10, -4 }, { -65977, 10, -4 }, { 212217, 10, -4 }, { -145865, 10, -4 }, { 171303, 10, -4 }, { 93908, 10, -4 }, { -148566, 10, -4 }, { -219317, 10, -4 }, { 1693, 10, -3 }, { 84773, 10, -4 }, { 27111, 10, -4 }, { -228453, 10, -4 }, { -238199, 10, -4 }, { -220973, 10, -4 }, { 884, 10, -3 }, { 9886, 10, -4 }, { -239244, 10, -4 }, { -231154, 10, -4 }, { 185064, 10, -4 }, { 159716, 10, -4 }, { 117413, 10, -4 }, { -5943, 10, -4 }, { 38128, 10, -4 }, { 63774, 10, -4 }, { 156551, 10, -4 }, { -13049, 10, -4 }, { 121991, 10, -4 }, { -18228, 10, -4 }, { 14245, 10, -3 }, { -72397, 10, -4 }, { 185064, 10, -4 }, { 176249, 10, -4 }, { 12997, 10, -3 }, { 7134, 10, -4 }, { 60253, 10, -4 }, { 7685, 10, -3 }, { 137285, 10, -4 }, { -17674, 10, -4 }, { 117365, 10, -4 }, { -3992, 10, -4 }, { 167798, 10, -4 }, { 158983, 10, -4 }, { -50272, 10, -4 }, { -10596, 10, -3 }, { 167798, 10, -4 }, { -103391, 10, -4 }, { 198974, 10, -4 }, { 191083, 10, -4 }, { 168974, 10, -4 }, { 161789, 10, -4 }, { 106324, 10, -4 }, { 104599, 10, -4 }, { -12358, 10, -4 }, { -17235, 10, -4 }, { 34882, 10, -4 }, { 36608, 10, -4 }, { 52481, 10, -4 }, { 57358, 10, -4 }, { 15582, 10, -3 }, { 149654, 10, -4 }, { -18389, 10, -4 }, { -26641, 10, -4 }, { 11665, 10, -3 }, { 108398, 10, -4 }, { -11267, 10, -4 }, { -18453, 10, -4 }, { 151709, 10, -4 }, { 144523, 10, -4 }, { -73917, 10, -4 }, { -75642, 10, -4 }, { 13886, 10, -3 }, { 181708, 10, -4 }, { 173817, 10, -4 }, { -12776, 10, -3 }, { -122883, 10, -4 }, { 202297, 10, -4 }, { 175409, 10, -4 }, { 111612, 10, -4 }, { -16594, 10, -4 }, { 41895, 10, -4 }, { 53123, 10, -4 }, { 143086, 10, -4 }, { -3107, 10, -3 }, { 101673, 10, -4 }, { 3378, 10, -4 }, { 166354, 10, -4 }, { -6863, 10, -3 }, { 133315, 10, -4 }, { -145417, 10, -4 }, { 185031, 10, -4 }, { -13286, 10, -3 }, { -120624, 10, -4 }, { 159205, 10, -4 }, { 15583, 10, -3 }, { -158231, 10, -4 }, { -156506, 10, -4 }, { 149007, 10, -4 }, { -151218, 10, -4 }, { 92268, 10, -4 }, { 164044, 10, -4 }, { 167286, 10, -4 }, { 173286, 10, -4 }, { 170044, 10, -4 }, { 125414, 10, -4 }, { 132995, 10, -4 }, { 20145, 10, -4 }, { 13242, 10, -4 }, { 82959, 10, -4 }, { 89862, 10, -4 }, { 64773, 10, -4 }, { 6643, 10, -3 }, { -3287, 10, -4 }, { -4944, 10, -4 }, { 143527, 10, -4 }, { 148212, 10, -4 }, { -16197, 10, -4 }, { -12955, 10, -4 }, { 131753, 10, -4 }, { 130095, 10, -4 }, { -54827, 10, -4 }, { -47246, 10, -4 }, { 78353, 10, -4 }, { 146779, 10, -4 }, { 15002, 10, -3 }, { -97282, 10, -4 }, { -9038, 10, -3 }, { 15602, 10, -3 }, { 152778, 10, -4 }, { 99091, 10, -4 }, { 102465, 10, -4 }, { -188548, 10, -4 }, { -185979, 10, -4 }, { 8212, 10, -3 }, { -129835, 10, -4 }, { -137415, 10, -4 }, { 129758, 10, -4 }, { 122177, 10, -4 }, { -205471, 10, -4 }, { -210348, 10, -4 }, { -203212, 10, -4 }, { -172968, 10, -4 }, { -179871, 10, -4 }, { 85371, 10, -4 }, { 78468, 10, -4 }, { 52359, 10, -4 }, { 39283, 10, -4 }, { 49036, 10, -4 }, { 41145, 10, -4 }, { 28632, 10, -4 }, { 211382, 10, -4 }, { 175167, 10, -4 }, { 130109, 10, -4 }, { -28943, 10, -4 }, { 60392, 10, -4 }, { 57266, 10, -4 }, { 145909, 10, -4 }, { -38188, 10, -4 }, { 96851, 10, -4 }, { 15778, 10, -4 }, { 157901, 10, -4 }, { -50133, 10, -4 }, { 194117, 10, -4 }, { -139468, 10, -4 }, { 169618, 10, -4 }, { -215448, 10, -4 }, { -132721, 10, -4 }, { -237574, 10, -4 }, { -239094, 10, -4 }, { -240819, 10, -4 }, { -233806, 10, -4 }, { 100617, 10, -4 }, { 50574, 10, -4 }, { 52231, 10, -4 }, { -220004, 10, -4 }, { -212423, 10, -4 }, { 164582, 10, -4 }, { 133817, 10, -4 }, { 93666, 10, -4 }, { 181003, 10, -4 }, { 2395, 10, -3 }, { 77885, 10, -4 }, { 983, 10, -4 }, { 10397, 10, -4 }, { 144314, 10, -4 }, { -46424, 10, -4 }, { 123737, 10, -4 }, { -86575, 10, -4 }, { 146194, 10, -4 }, { -205563, 10, -4 }, { -109542, 10, -4 }, { 227582, 10, -4 }, { 186007, 10, -4 }, { 128415, 10, -4 }, { -42049, 10, -4 }, { 58699, 10, -4 }, { 4416, 10, -3 }, { 137809, 10, -4 }, { -54034, 10, -4 }, { 163737, 10, -4 }, { 81005, 10, -4 }, { 26618, 10, -4 }, { 168741, 10, -4 }, { -51826, 10, -4 }, { 210317, 10, -4 }, { -152574, 10, -4 }, { 180458, 10, -4 }, { -134414, 10, -4 }, { -158425, 10, -4 }, { 113491, 10, -4 }, { 98924, 10, -4 }, { -218669, 10, -4 }, { 16282, 10, -4 }, { -242582, 10, -4 }, { -19213, 10, -3 }, { 55884, 10, -4 }, { 41981, 10, -4 }, { -243215, 10, -4 }, { 242582, 10, -4 }, { 242582, 10, -4 }, { 20248, 10, -3 }, { 21046, 10, -3 }, { 107555, 10, -4 }, { 118235, 10, -4 }, { -49094, 10, -4 }, { -42782, 10, -4 }, { 37838, 10, -4 }, { 48518, 10, -4 }, { 20623, 10, -4 }, { 26935, 10, -4 }, { 122809, 10, -4 }, { 113509, 10, -4 }, { -70507, 10, -4 }, { -72739, 10, -4 }, { 64533, 10, -4 }, { 623, 10, -2 }, { 22238, 10, -4 }, { 30219, 10, -4 }, { 185214, 10, -4 }, { 193195, 10, -4 }, { -72687, 10, -4 }, { -62007, 10, -4 }, { 225317, 10, -4 }, { 225317, 10, -4 }, { -159619, 10, -4 }, { -153307, 10, -4 }, { 3176, 10, -4 }, { 176079, 10, -4 }, { 184059, 10, -4 }, { -155275, 10, -4 }, { -144595, 10, -4 }, { 78063, 10, -4 }, { 88743, 10, -4 }, { -235895, 10, -4 }, { -242207, 10, -4 }, { -244908, 10, -4 }, { -3869, 10, -4 }, { 2443, 10, -4 }, { -237863, 10, -4 }, { -227183, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, wavy, wavy, 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 { 138, 138, 139, 139, 140, 140, 141, 141, 142, 142, 143, 143, 144, 144, 145, 145, 146, 146, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 152, 152, 153, 153, 154, 154, 155, 155, 156, 156, 157, 157, 158, 158, 159, 159, 160, 160, 161, 161, 162, 162, 163, 163, 164, 164, 165, 165, 166, 166, 167, 167, 168, 168, 169, 169, 170, 170, 171, 171, 172, 172, 173, 173, 174, 174, 175, 175, 192, 192, 195, 195, 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, 238, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 260, 261, 262, 275, 279, 280, 281, 285, 288, 289, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 315, 320, 321, 322, 325, 327, 328, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 346, 347, 348, 349, 365, 367, 368, 372, 374, 376 }, aid2 { 292, 305, 293, 306, 294, 307, 295, 308, 296, 309, 297, 310, 298, 311, 299, 312, 300, 313, 301, 314, 302, 316, 303, 317, 304, 318, 315, 319, 320, 323, 322, 324, 328, 331, 332, 345, 368, 370, 305, 350, 306, 351, 307, 352, 308, 353, 309, 354, 310, 355, 311, 356, 312, 357, 313, 358, 314, 359, 316, 360, 317, 361, 318, 362, 319, 363, 323, 364, 324, 366, 372, 373, 331, 369, 345, 371, 370, 375, 373, 377, 55, 56, 57, 60, 58, 59, 61, 62, 63, 64, 65, 66, 264, 263, 265, 266, 268, 267, 270, 269, 272, 271, 67, 274, 273, 68, 277, 276, 69, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 283, 71, 150, 282, 151, 152, 153, 87, 287, 90, 286, 154, 155, 94, 329, 156, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 346, 347, 348, 330, 349, 126, 173, 365, 367, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 366, 369, 371, 374, 376, 375, 377 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 182, 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 118 }, { 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 41 }, { 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 116 }, { 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 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 "4-amino-1-[5-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4 -amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-a mino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-ami no-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino -2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2 -oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-o xo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo -pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-p yrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyr imidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydro furan-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydr oxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl ]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahyd rofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hy droxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothio yl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrah ydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy- hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl ]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahyd rofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hy droxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothio yl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrah ydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy- hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinoth ioyl]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-[5-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4- amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amin o-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2- oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo- 1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-py rimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimi dinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidiny l)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2 -[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[ 5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosph inothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolan yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl ]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hy droxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethy l]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphos phinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxol anyl]oxy-mercaptophosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]o xymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydr oxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl] -3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosph inothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolan yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-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-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4- amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amin o-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2- oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxop yrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrim idin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin -1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-y l)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2 -[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[ 5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosph inothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3- yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl ]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hy droxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethy l]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphos phinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan- 3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]o xymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydr oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl] oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosph inothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3- yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]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-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4- amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amin o-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2- oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxop yrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrim idin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin -1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-y l)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2 -[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[ 5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosph inothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3- yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl ]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hy droxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethy l]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphos phinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan- 3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]o xymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydr oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl] oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosph inothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3- yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-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-[5-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-y l)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidany lidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5 -(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-py rimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azany l-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1 -yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxida nylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[ [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene- pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-aza nyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin -1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxi danylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphino thioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-y l]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothi oyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]o xy-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-phosphinothioyl]ox ymethyl]oxolan-3-yl]oxy-sulfanyl-phosphoryl]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]oxo lan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosp hinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxi danyl-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-[5-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-methyl ol-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-mercapto-phospho ryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrah ydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-h ydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphory l]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahyd rofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hyd roxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl] 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/C180H241N60O99P19S19/c181-121-1-21-221(161(243)20 1-121)141-41-81(242)102(302-141)62-282-340(263,359)322-83-43-143(223-23-3-123( 183)203-163(223)245)304-104(83)64-284-342(265,361)324-85-45-145(225-25-5-125(1 85)205-165(225)247)306-106(85)66-286-344(267,363)326-87-47-147(227-27-7-127(18 7)207-167(227)249)308-108(87)68-288-346(269,365)328-89-49-149(229-29-9-129(189 )209-169(229)251)310-110(89)70-290-348(271,367)330-91-51-151(231-31-11-131(191 )211-171(231)253)312-112(91)72-292-350(273,369)332-93-53-153(233-33-13-133(193 )213-173(233)255)314-114(93)74-294-352(275,371)334-95-55-155(235-35-15-135(195 )215-175(235)257)316-116(95)76-296-354(277,373)336-97-57-157(237-37-17-137(197 )217-177(237)259)318-118(97)78-298-356(279,375)338-99-59-159(239-39-19-139(199 )219-179(239)261)320-120(99)80-300-358(281,377)339-100-60-160(240-40-20-140(20 0)220-180(240)262)319-119(100)79-299-357(280,376)337-98-58-158(238-38-18-138(1 98)218-178(238)260)317-117(98)77-297-355(278,374)335-96-56-156(236-36-16-136(1 96)216-176(236)258)315-115(96)75-295-353(276,372)333-94-54-154(234-34-14-134(1 94)214-174(234)256)313-113(94)73-293-351(274,370)331-92-52-152(232-32-12-132(1 92)212-172(232)254)311-111(92)71-291-349(272,368)329-90-50-150(230-30-10-130(1 90)210-170(230)252)309-109(90)69-289-347(270,366)327-88-48-148(228-28-8-128(18 8)208-168(228)250)307-107(88)67-287-345(268,364)325-86-46-146(226-26-6-126(186 )206-166(226)248)305-105(86)65-285-343(266,362)323-84-44-144(224-24-4-124(184) 204-164(224)246)303-103(84)63-283-341(264,360)321-82-42-142(301-101(82)61-241) 222-22-2-122(182)202-162(222)244/h1-40,81-120,141-160,241-242H,41-80H2,(H,263, 359)(H,264,360)(H,265,361)(H,266,362)(H,267,363)(H,268,364)(H,269,365)(H,270,3 66)(H,271,367)(H,272,368)(H,273,369)(H,274,370)(H,275,371)(H,276,372)(H,277,37 3)(H,278,374)(H,279,375)(H,280,376)(H,281,377)(H2,181,201,243)(H2,182,202,244) (H2,183,203,245)(H2,184,204,246)(H2,185,205,247)(H2,186,206,248)(H2,187,207,24 9)(H2,188,208,250)(H2,189,209,251)(H2,190,210,252)(H2,191,211,253)(H2,192,212, 254)(H2,193,213,255)(H2,194,214,256)(H2,195,215,257)(H2,196,216,258)(H2,197,21 7,259)(H2,198,218,260)(H2,199,219,261)(H2,200,220,262)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MBDGVWFFFOSXTQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -14, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "6023.5410053" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C180H241N60O99P19S19" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "6027" }, { 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(=O)(OC1CC(OC1COP(=S)(O)OC1CC(OC1C OP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP (=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=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)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)S)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)O" }, { urn { label "SMILES", name "Isomeric", 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(=O)(OC1CC(OC1COP(=S)(O)OC1CC(OC1C OP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP (=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=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)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)S)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)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 { 271, 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 "6022.5376505" } }, count { heavy-atom 377, atom-chiral 60, atom-chiral-def 0, atom-chiral-undef 60, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }