PC-Compound ::= { 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, 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-4 }, { -239748, 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 "2010.01.29" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 182, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 118 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 41 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 116 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07FFE03F80000000000000000000000000122448912204081 020000000000000000001E00100820000814E18006010003400710A84022667480800001000200 0800001800108110020080000E4000071602030000B03002000000000000000000000000000000 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C180H241N60O99P19S19/c181-121-1-21-221(161(243)201- 121)141-41-81(242)102(302-141)62-282-340(263,359)322-83-43-143(223-23-3-123(18 3)203-163(223)245)304-104(83)64-284-342(265,361)324-85-45-145(225-25-5-125(185 )205-165(225)247)306-106(85)66-286-344(267,363)326-87-47-147(227-27-7-127(187) 207-167(227)249)308-108(87)68-288-346(269,365)328-89-49-149(229-29-9-129(189)2 09-169(229)251)310-110(89)70-290-348(271,367)330-91-51-151(231-31-11-131(191)2 11-171(231)253)312-112(91)72-292-350(273,369)332-93-53-153(233-33-13-133(193)2 13-173(233)255)314-114(93)74-294-352(275,371)334-95-55-155(235-35-15-135(195)2 15-175(235)257)316-116(95)76-296-354(277,373)336-97-57-157(237-37-17-137(197)2 17-177(237)259)318-118(97)78-298-356(279,375)338-99-59-159(239-39-19-139(199)2 19-179(239)261)320-120(99)80-300-358(281,377)339-100-60-160(240-40-20-140(200) 220-180(240)262)319-119(100)79-299-357(280,376)337-98-58-158(238-38-18-138(198 )218-178(238)260)317-117(98)77-297-355(278,374)335-96-56-156(236-36-16-136(196 )216-176(236)258)315-115(96)75-295-353(276,372)333-94-54-154(234-34-14-134(194 )214-174(234)256)313-113(94)73-293-351(274,370)331-92-52-152(232-32-12-132(192 )212-172(232)254)311-111(92)71-291-349(272,368)329-90-50-150(230-30-10-130(190 )210-170(230)252)309-109(90)69-289-347(270,366)327-88-48-148(228-28-8-128(188) 208-168(228)250)307-107(88)67-287-345(268,364)325-86-46-146(226-26-6-126(186)2 06-166(226)248)305-105(86)65-285-343(266,362)323-84-44-144(224-24-4-124(184)20 4-164(224)246)303-103(84)63-283-341(264,360)321-82-42-142(301-101(82)61-241)22 2-22-2-122(182)202-162(222)244/h1-40,81-120,141-160,241-242H,41-80H2,(H,263,35 9)(H,264,360)(H,265,361)(H,266,362)(H,267,363)(H,268,364)(H,269,365)(H,270,366 )(H,271,367)(H,272,368)(H,273,369)(H,274,370)(H,275,371)(H,276,372)(H,277,373) (H,278,374)(H,279,375)(H,280,376)(H,281,377)(H2,181,201,243)(H2,182,202,244)(H 2,183,203,245)(H2,184,204,246)(H2,185,205,247)(H2,186,206,248)(H2,187,207,249) (H2,188,208,250)(H2,189,209,251)(H2,190,210,252)(H2,191,211,253)(H2,192,212,25 4)(H2,193,213,255)(H2,194,214,256)(H2,195,215,257)(H2,196,216,258)(H2,197,217, 259)(H2,198,218,260)(H2,199,219,261)(H2,200,220,262)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "MBDGVWFFFOSXTQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -14, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 6023540995, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C180H241N60O99P19S19" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 6026918618, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC( OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC 8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=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(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(=N C1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC( =NC1=O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC( OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC 8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=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(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(=N C1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC( =NC1=O)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 271, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 602253764, 10, -5 } } }, 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 1001 } }