PC-Compounds ::= { { id { id cid 54742560 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643 }, element { co, cl, s, s, 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, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 18, value -1 }, { aid 75, value 1 }, { aid 96, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 12, 13, 14, 15, 16, 16, 17, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45, 46, 47, 47, 48, 49, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 59, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 83, 83, 83, 84, 84, 85, 85, 85, 86, 86, 87, 87, 88, 88, 88, 89, 89, 89, 90, 91, 91, 91, 92, 92, 93, 93, 94, 94, 95, 95, 95, 97, 97, 98, 98, 99, 99, 100, 100, 101, 101, 102, 103, 103, 103, 104, 105, 105, 105, 106, 106, 106, 107, 107, 108, 108, 109, 110, 110, 111, 111, 111, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 128, 128, 128, 130, 130, 130, 131, 131, 133, 133, 133, 134, 134, 134, 135, 135, 137, 137, 138, 139, 139, 142, 142, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 149, 149, 149, 150, 150, 151, 151, 151, 152, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 163, 163, 163, 164, 164, 165, 165, 166, 166, 167, 167, 168, 168, 168, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 172, 173, 173, 174, 174, 175, 175, 175, 176, 176, 176, 177, 177, 177, 178, 178, 179, 179, 180, 180, 180, 181, 181, 182, 182, 183, 183, 184, 184, 184, 186, 186, 186, 187, 187, 187, 188, 188, 188, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 197, 197, 198, 198, 198, 199, 200, 200, 200, 201, 201, 201, 202, 202, 203, 203, 203, 204, 204, 205, 205, 205, 206, 206, 206, 207, 207, 209, 209, 209, 210, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 214, 215, 215, 215, 216, 216, 216, 217, 217, 217, 217, 218, 218, 218, 219, 219, 219, 220, 220, 220, 221, 221, 221, 222, 222, 223, 223, 223, 224, 225, 225, 225, 226, 226, 226, 227, 227, 228, 228, 228, 229, 229, 230, 230, 231, 231, 231, 232, 232, 233, 233, 234, 234, 235, 235, 236, 236, 236, 237, 237, 238, 238, 239, 239, 239, 239, 240, 240, 241, 241, 242, 242, 242, 243, 243, 243, 245, 245, 245, 246, 246, 247, 247, 248, 248, 248, 249, 249, 250, 250, 251, 252, 252, 252, 253, 254, 254, 255, 256, 256, 257, 257, 258, 258, 259, 260, 260, 262, 262, 262, 263, 263, 263, 265, 265, 266, 267, 267, 267, 268, 268, 268, 269, 270, 270, 271, 271, 271, 272, 272, 274, 275, 275, 275, 276, 276, 277, 278, 279, 279, 280, 282, 282, 282, 283, 283, 283, 284, 284, 284, 285, 285, 285, 287, 288, 288, 290, 290, 291, 291, 292, 292, 293, 294, 295, 295, 295, 296, 297, 298, 298, 302, 302, 302, 303, 303, 304, 305, 306, 306, 307, 307, 308, 309, 309, 309, 310, 310, 310, 311, 311, 312, 313, 313, 315 }, aid2 { 54, 55, 56, 57, 58, 96, 643, 182, 183, 266, 269, 13, 17, 18, 19, 131, 145, 129, 132, 136, 139, 389, 140, 141, 142, 143, 144, 148, 399, 150, 174, 446, 185, 189, 462, 189, 190, 199, 208, 506, 238, 542, 240, 553, 241, 558, 244, 245, 568, 247, 569, 249, 572, 256, 580, 260, 581, 261, 264, 272, 599, 275, 281, 276, 603, 277, 604, 279, 605, 280, 606, 281, 286, 620, 286, 287, 289, 621, 289, 300, 304, 634, 306, 635, 307, 636, 314, 89, 92, 90, 93, 97, 101, 99, 100, 110, 112, 112, 122, 131, 96, 129, 372, 373, 132, 374, 375, 136, 381, 382, 141, 149, 386, 140, 387, 388, 143, 392, 393, 144, 394, 395, 180, 185, 454, 181, 185, 455, 244, 248, 557, 246, 250, 251, 253, 255, 251, 264, 261, 264, 579, 265, 267, 269, 273, 278, 274, 278, 273, 597, 598, 283, 287, 612, 292, 295, 617, 296, 298, 297, 299, 299, 301, 623, 300, 301, 301, 624, 625, 305, 308, 312, 315, 314, 641, 642, 90, 91, 106, 95, 94, 111, 113, 94, 102, 98, 104, 114, 316, 98, 115, 317, 102, 103, 116, 117, 104, 108, 105, 109, 107, 109, 120, 107, 118, 123, 124, 108, 125, 126, 318, 319, 320, 119, 321, 121, 322, 323, 122, 127, 129, 324, 325, 326, 327, 328, 329, 128, 330, 331, 132, 332, 333, 130, 334, 335, 336, 337, 338, 136, 339, 340, 133, 341, 342, 343, 344, 345, 134, 346, 347, 135, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 137, 360, 140, 361, 362, 141, 363, 364, 139, 365, 143, 366, 367, 144, 368, 369, 138, 370, 138, 146, 147, 142, 371, 145, 376, 148, 377, 378, 379, 380, 383, 384, 385, 390, 391, 150, 396, 397, 151, 398, 400, 401, 402, 153, 154, 157, 160, 155, 158, 403, 156, 159, 404, 156, 405, 406, 407, 408, 161, 409, 410, 163, 164, 411, 162, 165, 412, 413, 414, 162, 415, 416, 417, 418, 419, 420, 421, 166, 422, 167, 423, 168, 424, 169, 425, 170, 171, 426, 172, 173, 176, 177, 427, 428, 429, 430, 174, 431, 432, 175, 179, 178, 433, 178, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 181, 182, 447, 183, 448, 184, 449, 450, 451, 186, 452, 453, 187, 456, 457, 188, 458, 459, 189, 460, 461, 191, 192, 198, 193, 463, 464, 194, 465, 466, 195, 467, 468, 197, 469, 470, 196, 471, 472, 200, 205, 473, 199, 202, 474, 475, 476, 204, 201, 477, 478, 203, 479, 480, 208, 210, 206, 481, 482, 207, 211, 483, 484, 485, 209, 213, 486, 208, 214, 212, 487, 488, 489, 490, 491, 492, 493, 494, 215, 495, 496, 497, 498, 499, 500, 501, 502, 216, 503, 504, 218, 219, 505, 220, 222, 225, 226, 507, 508, 509, 510, 511, 512, 221, 513, 514, 223, 515, 516, 224, 227, 224, 517, 518, 228, 519, 520, 521, 522, 523, 524, 229, 525, 526, 527, 528, 230, 529, 231, 232, 530, 531, 532, 233, 533, 234, 534, 235, 535, 236, 237, 536, 537, 538, 238, 539, 540, 541, 240, 241, 242, 243, 244, 543, 544, 545, 546, 547, 548, 549, 550, 551, 246, 247, 552, 554, 555, 249, 556, 252, 559, 560, 256, 561, 253, 254, 255, 260, 562, 563, 258, 257, 564, 261, 565, 566, 259, 262, 259, 567, 263, 570, 571, 573, 574, 575, 576, 577, 578, 266, 271, 268, 270, 582, 583, 272, 584, 585, 586, 273, 274, 587, 588, 589, 590, 591, 592, 276, 277, 593, 279, 594, 280, 282, 595, 596, 281, 600, 601, 602, 284, 286, 607, 285, 608, 609, 289, 610, 611, 288, 290, 291, 293, 613, 294, 614, 293, 294, 615, 616, 296, 618, 619, 297, 622, 299, 300, 303, 304, 306, 307, 308, 305, 309, 626, 627, 628, 629, 630, 631, 632, 633, 311, 312, 314, 313, 637, 638, 315, 639, 640 }, order { complex, complex, complex, complex, complex, complex, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, double, double, single, single, double, double, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, 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, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 89, above 54, top 90, bottom 91, below 106, parity any, type tetrahedral }, tetrahedral { center 91, above 89, top 94, bottom 111, below 113, parity any, type tetrahedral }, tetrahedral { center 94, above 91, top 92, bottom 114, below 316, parity any, type tetrahedral }, tetrahedral { center 95, above 90, top 98, bottom 115, below 317, parity any, type tetrahedral }, tetrahedral { center 98, above 93, top 95, bottom 116, below 117, parity any, type tetrahedral }, tetrahedral { center 103, above 97, top 107, bottom 118, below 123, parity any, type tetrahedral }, tetrahedral { center 107, above 101, top 103, bottom 119, below 321, parity any, type tetrahedral }, tetrahedral { center 108, above 99, top 105, bottom 121, below 322, parity any, type tetrahedral }, tetrahedral { center 131, above 6, top 59, bottom 139, below 365, parity any, type tetrahedral }, tetrahedral { center 139, above 10, top 131, bottom 142, below 371, parity any, type tetrahedral }, tetrahedral { center 142, above 13, top 139, bottom 145, below 376, parity any, type tetrahedral }, tetrahedral { center 145, above 6, top 142, bottom 148, below 377, parity any, type tetrahedral }, tetrahedral { center 150, above 17, top 149, bottom 151, below 398, parity any, type tetrahedral }, tetrahedral { center 152, above 153, top 157, bottom 154, below 160, parity counterclockwise, type tetrahedral }, tetrahedral { center 153, above 152, top 158, bottom 155, below 403, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 152, top 156, bottom 159, below 404, parity clockwise, type tetrahedral }, tetrahedral { center 158, above 153, top 164, bottom 163, below 411, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 166, top 170, bottom 171, below 426, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 20, top 178, bottom 172, below 433, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 68, top 181, bottom 182, below 447, parity clockwise, type tetrahedral }, tetrahedral { center 181, above 69, top 183, bottom 180, below 448, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 3, top 184, bottom 180, below 449, parity counterclockwise, type tetrahedral }, tetrahedral { center 190, above 24, top 192, bottom 191, below 198, parity counterclockwise, type tetrahedral }, tetrahedral { center 196, above 195, top 200, bottom 205, below 473, parity clockwise, type tetrahedral }, tetrahedral { center 206, above 203, top 209, bottom 213, below 486, parity clockwise, type tetrahedral }, tetrahedral { center 240, above 27, top 239, bottom 244, below 543, parity any, type tetrahedral }, tetrahedral { center 245, above 30, top 246, bottom 247, below 552, parity clockwise, type tetrahedral }, tetrahedral { center 247, above 31, top 245, bottom 249, below 556, parity clockwise, type tetrahedral }, tetrahedral { center 249, above 32, top 247, bottom 256, below 561, parity clockwise, type tetrahedral }, tetrahedral { center 275, above 38, top 277, bottom 276, below 593, parity counterclockwise, type tetrahedral }, tetrahedral { center 276, above 39, top 279, bottom 275, below 594, parity counterclockwise, type tetrahedral }, tetrahedral { center 283, above 79, top 284, bottom 286, below 607, parity clockwise, type tetrahedral }, planar { left 93, ltop 55, lbottom 98, right 104, rtop 99, rbottom 124, parity same, type planar }, planar { left 97, ltop 56, lbottom 103, right 102, rtop 92, rbottom 120, parity same, type planar }, planar { left 100, ltop 57, lbottom 105, right 109, rtop 101, rbottom 323, parity same, type planar }, planar { left 159, ltop 154, lbottom 162, right 165, rtop 423, rbottom 167, parity opposite, type planar }, planar { left 164, ltop 158, lbottom 422, right 166, rtop 424, rbottom 168, parity opposite, type planar }, planar { left 167, ltop 165, lbottom 425, right 169, rtop 173, rbottom 172, parity opposite, type planar }, planar { left 227, ltop 222, lbottom 525, right 229, rtop 529, rbottom 230, parity opposite, type planar }, planar { left 230, ltop 229, lbottom 231, right 232, rtop 533, rbottom 233, parity opposite, type planar }, planar { left 233, ltop 232, lbottom 534, right 234, rtop 535, rbottom 235, parity opposite, type planar }, planar { left 235, ltop 234, lbottom 236, right 237, rtop 539, rbottom 238, parity opposite, type planar } }, 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, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643 }, conformers { { x { { 52438, 10, -4 }, { 166573, 10, -4 }, { 303486, 10, -4 }, { 456761, 10, -4 }, { 28914, 10, -4 }, { 66082, 10, -4 }, { 12166, 10, -4 }, { 18026, 10, -4 }, { 59632, 10, -4 }, { 4354, 10, -3 }, { 32258, 10, -4 }, { 33168, 10, -4 }, { 435, 10, -2 }, { 103516, 10, -4 }, { 439, 10, -2 }, { 73326, 10, -4 }, { 2146, 10, -3 }, { 28244, 10, -4 }, { 23345, 10, -4 }, { 127151, 10, -4 }, { 344173, 10, -4 }, { 270647, 10, -4 }, { 287111, 10, -4 }, { 437188, 10, -4 }, { 402268, 10, -4 }, { 508854, 10, -4 }, { 293457, 10, -4 }, { 267476, 10, -4 }, { 302117, 10, -4 }, { 39022, 10, -4 }, { 56343, 10, -4 }, { 30362, 10, -4 }, { 30362, 10, -4 }, { 345418, 10, -4 }, { 73827, 10, -4 }, { 91644, 10, -4 }, { 47445, 10, -3 }, { 183385, 10, -4 }, { 166634, 10, -4 }, { 157694, 10, -4 }, { 183955, 10, -4 }, { 164417, 10, -4 }, { 186172, 10, -4 }, { 371694, 10, -4 }, { 363092, 10, -4 }, { 337015, 10, -4 }, { 371578, 10, -4 }, { 354258, 10, -4 }, { 258509, 10, -4 }, { 32013, 10, -4 }, { 57994, 10, -4 }, { 75315, 10, -4 }, { 466113, 10, -4 }, { 43511, 10, -4 }, { 42696, 10, -4 }, { 61233, 10, -4 }, { 60613, 10, -4 }, { 63603, 10, -4 }, { 63532, 10, -4 }, { 71873, 10, -4 }, { 576, 10, -3 }, { 4374, 10, -4 }, { 75513, 10, -4 }, { 16538, 10, -4 }, { 15149, 10, -4 }, { 101184, 10, -4 }, { 48737, 10, -4 }, { 328295, 10, -4 }, { 328295, 10, -4 }, { 310777, 10, -4 }, { 56343, 10, -4 }, { 56343, 10, -4 }, { 73942, 10, -4 }, { 83003, 10, -4 }, { 461761, 10, -4 }, { 479082, 10, -4 }, { 487742, 10, -4 }, { 461761, 10, -4 }, { 345733, 10, -4 }, { 30249, 10, -3 }, { 276109, 10, -4 }, { 276109, 10, -4 }, { 258509, 10, -4 }, { 249849, 10, -4 }, { 241188, 10, -4 }, { 49334, 10, -4 }, { 483433, 10, -4 }, { 483433, 10, -4 }, { 34857, 10, -4 }, { 34455, 10, -4 }, { 30748, 10, -4 }, { 44544, 10, -4 }, { 44141, 10, -4 }, { 36923, 10, -4 }, { 30335, 10, -4 }, { 62438, 10, -4 }, { 59994, 10, -4 }, { 3651, 10, -3 }, { 59581, 10, -4 }, { 69474, 10, -4 }, { 69474, 10, -4 }, { 52372, 10, -4 }, { 67615, 10, -4 }, { 51753, 10, -4 }, { 73583, 10, -4 }, { 27557, 10, -4 }, { 73789, 10, -4 }, { 67408, 10, -4 }, { 7379, 10, -3 }, { 72551, 10, -4 }, { 229, 10, -2 }, { 58028, 10, -4 }, { 22429, 10, -4 }, { 35368, 10, -4 }, { 20431, 10, -4 }, { 35244, 10, -4 }, { 27034, 10, -4 }, { 73559, 10, -4 }, { 83698, 10, -4 }, { 51871, 10, -4 }, { 69996, 10, -4 }, { 72508, 10, -4 }, { 61804, 10, -4 }, { 51352, 10, -4 }, { 82466, 10, -4 }, { 80697, 10, -4 }, { 80733, 10, -4 }, { 26036, 10, -4 }, { 13609, 10, -4 }, { 26524, 10, -4 }, { 60579, 10, -4 }, { 14277, 10, -4 }, { 87487, 10, -4 }, { 62925, 10, -4 }, { 80647, 10, -4 }, { 69568, 10, -4 }, { 88872, 10, -4 }, { 88829, 10, -4 }, { 51602, 10, -4 }, { 24481, 10, -4 }, { 25258, 10, -4 }, { 51559, 10, -4 }, { 97396, 10, -4 }, { 52963, 10, -4 }, { 60508, 10, -4 }, { 97556, 10, -4 }, { 97466, 10, -4 }, { 63554, 10, -4 }, { 15272, 10, -4 }, { 22726, 10, -4 }, { 3198, 10, -3 }, { 161792, 10, -4 }, { 171254, 10, -4 }, { 161792, 10, -4 }, { 17709, 10, -3 }, { 171254, 10, -4 }, { 153132, 10, -4 }, { 174361, 10, -4 }, { 153132, 10, -4 }, { 161792, 10, -4 }, { 144471, 10, -4 }, { 144471, 10, -4 }, { 167682, 10, -4 }, { 184146, 10, -4 }, { 153132, 10, -4 }, { 187252, 10, -4 }, { 144471, 10, -4 }, { 197038, 10, -4 }, { 144471, 10, -4 }, { 200144, 10, -4 }, { 203716, 10, -4 }, { 135811, 10, -4 }, { 153132, 10, -4 }, { 135811, 10, -4 }, { 153132, 10, -4 }, { 209929, 10, -4 }, { 193466, 10, -4 }, { 144471, 10, -4 }, { 161792, 10, -4 }, { 318785, 10, -4 }, { 318785, 10, -4 }, { 309322, 10, -4 }, { 309322, 10, -4 }, { 306216, 10, -4 }, { 334173, 10, -4 }, { 296431, 10, -4 }, { 293324, 10, -4 }, { 283539, 10, -4 }, { 280432, 10, -4 }, { 446249, 10, -4 }, { 456248, 10, -4 }, { 446249, 10, -4 }, { 461282, 10, -4 }, { 437188, 10, -4 }, { 471282, 10, -4 }, { 476315, 10, -4 }, { 428248, 10, -4 }, { 451215, 10, -4 }, { 428248, 10, -4 }, { 486315, 10, -4 }, { 491348, 10, -4 }, { 419588, 10, -4 }, { 501348, 10, -4 }, { 419588, 10, -4 }, { 471348, 10, -4 }, { 506382, 10, -4 }, { 410928, 10, -4 }, { 410928, 10, -4 }, { 516382, 10, -4 }, { 419588, 10, -4 }, { 419588, 10, -4 }, { 521415, 10, -4 }, { 501415, 10, -4 }, { 402268, 10, -4 }, { 531415, 10, -4 }, { 536448, 10, -4 }, { 456892, 10, -4 }, { 546448, 10, -4 }, { 531482, 10, -4 }, { 456892, 10, -4 }, { 465553, 10, -4 }, { 465553, 10, -4 }, { 474213, 10, -4 }, { 474213, 10, -4 }, { 446892, 10, -4 }, { 451892, 10, -4 }, { 465553, 10, -4 }, { 482873, 10, -4 }, { 474213, 10, -4 }, { 474213, 10, -4 }, { 465553, 10, -4 }, { 482873, 10, -4 }, { 482873, 10, -4 }, { 491533, 10, -4 }, { 491533, 10, -4 }, { 482873, 10, -4 }, { 500194, 10, -4 }, { 500194, 10, -4 }, { 284797, 10, -4 }, { 293457, 10, -4 }, { 276136, 10, -4 }, { 279797, 10, -4 }, { 289797, 10, -4 }, { 302117, 10, -4 }, { 47682, 10, -4 }, { 56343, 10, -4 }, { 47682, 10, -4 }, { 319438, 10, -4 }, { 39022, 10, -4 }, { 47682, 10, -4 }, { 65003, 10, -4 }, { 328098, 10, -4 }, { 47682, 10, -4 }, { 38743, 10, -4 }, { 65003, 10, -4 }, { 39022, 10, -4 }, { 29682, 10, -4 }, { 38743, 10, -4 }, { 29682, 10, -4 }, { 336758, 10, -4 }, { 73942, 10, -4 }, { 21041, 10, -4 }, { 21041, 10, -4 }, { 83003, 10, -4 }, { 469852, 10, -4 }, { 466761, 10, -4 }, { 461761, 10, -4 }, { 472639, 10, -4 }, { 453671, 10, -4 }, { 470422, 10, -4 }, { 479362, 10, -4 }, { 468572, 10, -4 }, { 470422, 10, -4 }, { 479082, 10, -4 }, { 175295, 10, -4 }, { 175295, 10, -4 }, { 167204, 10, -4 }, { 487742, 10, -4 }, { 183955, 10, -4 }, { 170295, 10, -4 }, { 180295, 10, -4 }, { 496402, 10, -4 }, { 354374, 10, -4 }, { 354335, 10, -4 }, { 362976, 10, -4 }, { 363053, 10, -4 }, { 337053, 10, -4 }, { 328412, 10, -4 }, { 362937, 10, -4 }, { 328451, 10, -4 }, { 319733, 10, -4 }, { 311131, 10, -4 }, { 31981, 10, -3 }, { 311092, 10, -4 }, { 29381, 10, -3 }, { 285169, 10, -4 }, { 285169, 10, -4 }, { 267169, 10, -4 }, { 267169, 10, -4 }, { 258509, 10, -4 }, { 249849, 10, -4 }, { 49334, 10, -4 }, { 57994, 10, -4 }, { 40674, 10, -4 }, { 40674, 10, -4 }, { 49334, 10, -4 }, { 66654, 10, -4 }, { 57994, 10, -4 }, { 32013, 10, -4 }, { 474773, 10, -4 }, { 466113, 10, -4 }, { 483433, 10, -4 }, { 466113, 10, -4 }, { 474773, 10, -4 }, { 474773, 10, -4 }, { 41944, 10, -4 }, { 26825, 10, -4 }, { 2332, 10, -3 }, { 23031, 10, -4 }, { 31794, 10, -4 }, { 7577, 10, -3 }, { 62649, 10, -4 }, { 7999, 10, -3 }, { 27529, 10, -4 }, { 19641, 10, -4 }, { 51829, 10, -4 }, { 18988, 10, -4 }, { 17271, 10, -4 }, { 25869, 10, -4 }, { 41567, 10, -4 }, { 36557, 10, -4 }, { 14956, 10, -4 }, { 22346, 10, -4 }, { 36562, 10, -4 }, { 41439, 10, -4 }, { 25053, 10, -4 }, { 2116, 10, -3 }, { 29016, 10, -4 }, { 77829, 10, -4 }, { 78728, 10, -4 }, { 83453, 10, -4 }, { 89756, 10, -4 }, { 58063, 10, -4 }, { 5156, 10, -3 }, { 45679, 10, -4 }, { 73553, 10, -4 }, { 75615, 10, -4 }, { 6685, 10, -3 }, { 58202, 10, -4 }, { 56758, 10, -4 }, { 45157, 10, -4 }, { 51104, 10, -4 }, { 57547, 10, -4 }, { 85314, 10, -4 }, { 87973, 10, -4 }, { 79617, 10, -4 }, { 7634, 10, -3 }, { 85108, 10, -4 }, { 85055, 10, -4 }, { 80762, 10, -4 }, { 19837, 10, -4 }, { 24847, 10, -4 }, { 25205, 10, -4 }, { 20329, 10, -4 }, { 66707, 10, -4 }, { 87732, 10, -4 }, { 81428, 10, -4 }, { 61672, 10, -4 }, { 68383, 10, -4 }, { 80618, 10, -4 }, { 46065, 10, -4 }, { 0, 10, 0 }, { 6655, 10, -4 }, { 205, 10, -3 }, { 558, 10, -4 }, { 52703, 10, -4 }, { 66627, 10, -4 }, { 100631, 10, -4 }, { 102939, 10, -4 }, { 9448, 10, -3 }, { 73038, 10, -4 }, { 81673, 10, -4 }, { 94342, 10, -4 }, { 102821, 10, -4 }, { 100591, 10, -4 }, { 11634, 10, -4 }, { 14184, 10, -4 }, { 10326, 10, -4 }, { 37864, 10, -4 }, { 57411, 10, -4 }, { 6331, 10, -3 }, { 107328, 10, -4 }, { 9739, 10, -3 }, { 4256, 10, -3 }, { 52293, 10, -4 }, { 9366, 10, -4 }, { 12388, 10, -4 }, { 2763, 10, -3 }, { 75215, 10, -4 }, { 3433, 10, -3 }, { 37717, 10, -4 }, { 29629, 10, -4 }, { 179651, 10, -4 }, { 162691, 10, -4 }, { 181699, 10, -4 }, { 181699, 10, -4 }, { 168744, 10, -4 }, { 176628, 10, -4 }, { 157117, 10, -4 }, { 149146, 10, -4 }, { 168294, 10, -4 }, { 167992, 10, -4 }, { 161792, 10, -4 }, { 155592, 10, -4 }, { 142351, 10, -4 }, { 138366, 10, -4 }, { 138366, 10, -4 }, { 142351, 10, -4 }, { 172297, 10, -4 }, { 163542, 10, -4 }, { 163068, 10, -4 }, { 188286, 10, -4 }, { 158501, 10, -4 }, { 183112, 10, -4 }, { 139102, 10, -4 }, { 203104, 10, -4 }, { 20207, 10, -3 }, { 199101, 10, -4 }, { 207857, 10, -4 }, { 208331, 10, -4 }, { 133691, 10, -4 }, { 129705, 10, -4 }, { 135811, 10, -4 }, { 155252, 10, -4 }, { 159237, 10, -4 }, { 211208, 10, -4 }, { 215996, 10, -4 }, { 208651, 10, -4 }, { 19808, 10, -3 }, { 189325, 10, -4 }, { 188851, 10, -4 }, { 140486, 10, -4 }, { 148457, 10, -4 }, { 167161, 10, -4 }, { 161792, 10, -4 }, { 127151, 10, -4 }, { 318774, 10, -4 }, { 318774, 10, -4 }, { 303198, 10, -4 }, { 303949, 10, -4 }, { 311833, 10, -4 }, { 312354, 10, -4 }, { 306421, 10, -4 }, { 330211, 10, -4 }, { 330211, 10, -4 }, { 290293, 10, -4 }, { 296225, 10, -4 }, { 299462, 10, -4 }, { 29353, 10, -3 }, { 277401, 10, -4 }, { 283333, 10, -4 }, { 268721, 10, -4 }, { 455148, 10, -4 }, { 462066, 10, -4 }, { 452357, 10, -4 }, { 448339, 10, -4 }, { 462382, 10, -4 }, { 455464, 10, -4 }, { 441124, 10, -4 }, { 433142, 10, -4 }, { 470182, 10, -4 }, { 4771, 10, -2 }, { 470115, 10, -4 }, { 445834, 10, -4 }, { 454294, 10, -4 }, { 456596, 10, -4 }, { 485215, 10, -4 }, { 492133, 10, -4 }, { 492449, 10, -4 }, { 48553, 10, -3 }, { 500248, 10, -4 }, { 507166, 10, -4 }, { 47673, 10, -3 }, { 468269, 10, -4 }, { 465967, 10, -4 }, { 509502, 10, -4 }, { 515281, 10, -4 }, { 522199, 10, -4 }, { 425788, 10, -4 }, { 419588, 10, -4 }, { 413388, 10, -4 }, { 413388, 10, -4 }, { 419588, 10, -4 }, { 425788, 10, -4 }, { 522515, 10, -4 }, { 515597, 10, -4 }, { 506796, 10, -4 }, { 498336, 10, -4 }, { 496034, 10, -4 }, { 399168, 10, -4 }, { 396898, 10, -4 }, { 405368, 10, -4 }, { 530315, 10, -4 }, { 537233, 10, -4 }, { 530248, 10, -4 }, { 396898, 10, -4 }, { 546424, 10, -4 }, { 552648, 10, -4 }, { 546472, 10, -4 }, { 536863, 10, -4 }, { 528402, 10, -4 }, { 5261, 10, -2 }, { 450787, 10, -4 }, { 454772, 10, -4 }, { 461567, 10, -4 }, { 469538, 10, -4 }, { 476333, 10, -4 }, { 480319, 10, -4 }, { 446892, 10, -4 }, { 440692, 10, -4 }, { 446892, 10, -4 }, { 457262, 10, -4 }, { 448792, 10, -4 }, { 446523, 10, -4 }, { 460183, 10, -4 }, { 485973, 10, -4 }, { 488242, 10, -4 }, { 479773, 10, -4 }, { 479582, 10, -4 }, { 468653, 10, -4 }, { 460183, 10, -4 }, { 462453, 10, -4 }, { 488242, 10, -4 }, { 477504, 10, -4 }, { 496903, 10, -4 }, { 485973, 10, -4 }, { 477504, 10, -4 }, { 479773, 10, -4 }, { 505563, 10, -4 }, { 498073, 10, -4 }, { 494088, 10, -4 }, { 508854, 10, -4 }, { 288087, 10, -4 }, { 272151, 10, -4 }, { 280122, 10, -4 }, { 285166, 10, -4 }, { 276697, 10, -4 }, { 274427, 10, -4 }, { 284427, 10, -4 }, { 292897, 10, -4 }, { 295166, 10, -4 }, { 47682, 10, -4 }, { 298826, 10, -4 }, { 62448, 10, -4 }, { 58463, 10, -4 }, { 53052, 10, -4 }, { 310777, 10, -4 }, { 262107, 10, -4 }, { 315452, 10, -4 }, { 323423, 10, -4 }, { 33653, 10, -4 }, { 332083, 10, -4 }, { 324113, 10, -4 }, { 38815, 10, -4 }, { 45128, 10, -4 }, { 41143, 10, -4 }, { 38815, 10, -4 }, { 33653, 10, -4 }, { 56343, 10, -4 }, { 332773, 10, -4 }, { 340743, 10, -4 }, { 24992, 10, -4 }, { 24162, 10, -4 }, { 15684, 10, -4 }, { 17921, 10, -4 }, { 17921, 10, -4 }, { 15684, 10, -4 }, { 24162, 10, -4 }, { 8836, 10, -3 }, { 30362, 10, -4 }, { 350788, 10, -4 }, { 455656, 10, -4 }, { 459641, 10, -4 }, { 476946, 10, -4 }, { 477779, 10, -4 }, { 447775, 10, -4 }, { 477446, 10, -4 }, { 485259, 10, -4 }, { 481278, 10, -4 }, { 464265, 10, -4 }, { 463432, 10, -4 }, { 479082, 10, -4 }, { 182868, 10, -4 }, { 175295, 10, -4 }, { 186075, 10, -4 }, { 190061, 10, -4 }, { 461761, 10, -4 }, { 456392, 10, -4 }, { 471928, 10, -4 }, { 493302, 10, -4 }, { 501772, 10, -4 }, { 499502, 10, -4 }, { 166634, 10, -4 }, { 153086, 10, -4 }, { 189324, 10, -4 }, { 166938, 10, -4 }, { 348992, 10, -4 }, { 352192, 10, -4 }, { 348233, 10, -4 }, { 365119, 10, -4 }, { 369078, 10, -4 }, { 345757, 10, -4 }, { 333832, 10, -4 }, { 319709, 10, -4 }, { 319834, 10, -4 }, { 305711, 10, -4 }, { 302514, 10, -4 }, { 297777, 10, -4 }, { 289807, 10, -4 }, { 377075, 10, -4 }, { 371554, 10, -4 }, { 290527, 10, -4 }, { 258509, 10, -4 }, { 235819, 10, -4 }, { 241188, 10, -4 }, { 47213, 10, -4 }, { 43228, 10, -4 }, { 7064, 10, -3 }, { 62669, 10, -4 }, { 63363, 10, -4 }, { 28913, 10, -4 }, { 26644, 10, -4 }, { 35113, 10, -4 }, { 26644, 10, -4 }, { 57994, 10, -4 }, { 80684, 10, -4 }, { 460744, 10, -4 }, { 488803, 10, -4 }, { 460744, 10, -4 }, { 474773, 10, -4 }, { 483433, 10, -4 }, { 488803, 10, -4 }, { 176573, 10, -4 } }, y { { 125963, 10, -4 }, { 83132, 10, -4 }, { 9884, 10, -3 }, { 51588, 10, -4 }, { 47898, 10, -4 }, { 59201, 10, -4 }, { 133604, 10, -4 }, { 125866, 10, -4 }, { 166133, 10, -4 }, { 69896, 10, -4 }, { 176811, 10, -4 }, { 7556, 10, -3 }, { 47908, 10, -4 }, { 145659, 10, -4 }, { 91377, 10, -4 }, { 39955, 10, -4 }, { 53664, 10, -4 }, { 37921, 10, -4 }, { 39593, 10, -4 }, { 191177, 10, -4 }, { 9884, 10, -3 }, { 14159, 10, -3 }, { 146971, 10, -4 }, { 244017, 10, -4 }, { 264364, 10, -4 }, { 202141, 10, -4 }, { 196336, 10, -4 }, { 181336, 10, -4 }, { 171336, 10, -4 }, { 240412, 10, -4 }, { 260412, 10, -4 }, { 255412, 10, -4 }, { 275412, 10, -4 }, { 186336, 10, -4 }, { 200066, 10, -4 }, { 230653, 10, -4 }, { 76904, 10, -4 }, { 131176, 10, -4 }, { 152054, 10, -4 }, { 134266, 10, -4 }, { 162054, 10, -4 }, { 113575, 10, -4 }, { 113575, 10, -4 }, { 261, 10, -1 }, { 245967, 10, -4 }, { 270867, 10, -4 }, { 291, 10, -1 }, { 290934, 10, -4 }, { 255459, 10, -4 }, { 326804, 10, -4 }, { 341804, 10, -4 }, { 321804, 10, -4 }, { 375854, 10, -4 }, { 134412, 10, -4 }, { 116702, 10, -4 }, { 135238, 10, -4 }, { 117723, 10, -4 }, { 91048, 10, -4 }, { 758, 10, -2 }, { 122763, 10, -4 }, { 149696, 10, -4 }, { 115206, 10, -4 }, { 173047, 10, -4 }, { 78106, 10, -4 }, { 174118, 10, -4 }, { 162822, 10, -4 }, { 78089, 10, -4 }, { 10693, 10, -3 }, { 9075, 10, -3 }, { 186336, 10, -4 }, { 230412, 10, -4 }, { 210412, 10, -4 }, { 230758, 10, -4 }, { 215204, 10, -4 }, { 362, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 2559, 10, -2 }, { 240734, 10, -4 }, { 245805, 10, -4 }, { 225112, 10, -4 }, { 225459, 10, -4 }, { 240459, 10, -4 }, { 225459, 10, -4 }, { 306804, 10, -4 }, { 345854, 10, -4 }, { 375854, 10, -4 }, { 133174, 10, -4 }, { 117527, 10, -4 }, { 141, 10, -1 }, { 143274, 10, -4 }, { 108254, 10, -4 }, { 147176, 10, -4 }, { 110103, 10, -4 }, { 126077, 10, -4 }, { 14348, 10, -3 }, { 103928, 10, -4 }, { 10845, 10, -3 }, { 118757, 10, -4 }, { 133999, 10, -4 }, { 147384, 10, -4 }, { 147795, 10, -4 }, { 10434, 10, -3 }, { 110929, 10, -4 }, { 12634, 10, -3 }, { 14162, 10, -3 }, { 104753, 10, -4 }, { 126378, 10, -4 }, { 88094, 10, -4 }, { 147197, 10, -4 }, { 8345, 10, -3 }, { 135451, 10, -4 }, { 157055, 10, -4 }, { 108714, 10, -4 }, { 94589, 10, -4 }, { 100731, 10, -4 }, { 155837, 10, -4 }, { 142966, 10, -4 }, { 157371, 10, -4 }, { 95094, 10, -4 }, { 78671, 10, -4 }, { 155934, 10, -4 }, { 94348, 10, -4 }, { 115523, 10, -4 }, { 103901, 10, -4 }, { 92768, 10, -4 }, { 160647, 10, -4 }, { 143499, 10, -4 }, { 91017, 10, -4 }, { 66851, 10, -4 }, { 116595, 10, -4 }, { 152221, 10, -4 }, { 88023, 10, -4 }, { 73921, 10, -4 }, { 165005, 10, -4 }, { 88019, 10, -4 }, { 78595, 10, -4 }, { 6398, 10, -3 }, { 170526, 10, -4 }, { 81678, 10, -4 }, { 54557, 10, -4 }, { 153567, 10, -4 }, { 87151, 10, -4 }, { 51603, 10, -4 }, { 92979, 10, -4 }, { 73556, 10, -4 }, { 42079, 10, -4 }, { 68768, 10, -4 }, { 63002, 10, -4 }, { 66793, 10, -4 }, { 251177, 10, -4 }, { 254224, 10, -4 }, { 241177, 10, -4 }, { 246177, 10, -4 }, { 238129, 10, -4 }, { 256177, 10, -4 }, { 263729, 10, -4 }, { 236177, 10, -4 }, { 261177, 10, -4 }, { 251177, 10, -4 }, { 241177, 10, -4 }, { 271172, 10, -4 }, { 265791, 10, -4 }, { 226177, 10, -4 }, { 275297, 10, -4 }, { 221177, 10, -4 }, { 277359, 10, -4 }, { 211177, 10, -4 }, { 286864, 10, -4 }, { 269916, 10, -4 }, { 206177, 10, -4 }, { 206177, 10, -4 }, { 196177, 10, -4 }, { 196177, 10, -4 }, { 288926, 10, -4 }, { 294307, 10, -4 }, { 191177, 10, -4 }, { 211177, 10, -4 }, { 10384, 10, -3 }, { 9384, 10, -3 }, { 106888, 10, -4 }, { 90793, 10, -4 }, { 116393, 10, -4 }, { 9884, 10, -3 }, { 118455, 10, -4 }, { 12796, 10, -3 }, { 130022, 10, -4 }, { 139528, 10, -4 }, { 249156, 10, -4 }, { 249117, 10, -4 }, { 259572, 10, -4 }, { 257758, 10, -4 }, { 26471, 10, -3 }, { 257719, 10, -4 }, { 26636, 10, -3 }, { 259364, 10, -4 }, { 240476, 10, -4 }, { 249364, 10, -4 }, { 266322, 10, -4 }, { 274963, 10, -4 }, { 264364, 10, -4 }, { 274924, 10, -4 }, { 244364, 10, -4 }, { 27504, 10, -3 }, { 283565, 10, -4 }, { 249364, 10, -4 }, { 259364, 10, -4 }, { 283527, 10, -4 }, { 274364, 10, -4 }, { 234364, 10, -4 }, { 292168, 10, -4 }, { 292245, 10, -4 }, { 244364, 10, -4 }, { 292129, 10, -4 }, { 30077, 10, -3 }, { 122141, 10, -4 }, { 300731, 10, -4 }, { 309449, 10, -4 }, { 112141, 10, -4 }, { 107141, 10, -4 }, { 127141, 10, -4 }, { 112141, 10, -4 }, { 122141, 10, -4 }, { 122141, 10, -4 }, { 130801, 10, -4 }, { 137141, 10, -4 }, { 127141, 10, -4 }, { 142141, 10, -4 }, { 152141, 10, -4 }, { 157141, 10, -4 }, { 157141, 10, -4 }, { 167141, 10, -4 }, { 172141, 10, -4 }, { 182141, 10, -4 }, { 187141, 10, -4 }, { 187141, 10, -4 }, { 197141, 10, -4 }, { 181336, 10, -4 }, { 186336, 10, -4 }, { 176336, 10, -4 }, { 189996, 10, -4 }, { 172675, 10, -4 }, { 181336, 10, -4 }, { 245412, 10, -4 }, { 240412, 10, -4 }, { 255412, 10, -4 }, { 181336, 10, -4 }, { 260412, 10, -4 }, { 225412, 10, -4 }, { 225412, 10, -4 }, { 186336, 10, -4 }, { 215412, 10, -4 }, { 230758, 10, -4 }, { 215412, 10, -4 }, { 270412, 10, -4 }, { 22562, 10, -3 }, { 210065, 10, -4 }, { 215204, 10, -4 }, { 181336, 10, -4 }, { 210065, 10, -4 }, { 230653, 10, -4 }, { 21017, 10, -3 }, { 22562, 10, -3 }, { 42078, 10, -4 }, { 51588, 10, -4 }, { 262, 10, -2 }, { 59679, 10, -4 }, { 42078, 10, -4 }, { 212, 10, -2 }, { 38988, 10, -4 }, { 68814, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 137054, 10, -4 }, { 147054, 10, -4 }, { 131176, 10, -4 }, { 112, 10, -2 }, { 152054, 10, -4 }, { 121665, 10, -4 }, { 121665, 10, -4 }, { 62, 10, -2 }, { 260934, 10, -4 }, { 270934, 10, -4 }, { 275967, 10, -4 }, { 255967, 10, -4 }, { 260867, 10, -4 }, { 255834, 10, -4 }, { 285967, 10, -4 }, { 245834, 10, -4 }, { 2608, 10, -2 }, { 245767, 10, -4 }, { 2408, 10, -2 }, { 255767, 10, -4 }, { 2457, 10, -2 }, { 240667, 10, -4 }, { 230251, 10, -4 }, { 240459, 10, -4 }, { 230459, 10, -4 }, { 245459, 10, -4 }, { 230459, 10, -4 }, { 326804, 10, -4 }, { 321804, 10, -4 }, { 321804, 10, -4 }, { 311804, 10, -4 }, { 336804, 10, -4 }, { 326804, 10, -4 }, { 311804, 10, -4 }, { 306804, 10, -4 }, { 360854, 10, -4 }, { 355854, 10, -4 }, { 355854, 10, -4 }, { 345854, 10, -4 }, { 370854, 10, -4 }, { 340854, 10, -4 }, { 150813, 10, -4 }, { 115214, 10, -4 }, { 130866, 10, -4 }, { 122102, 10, -4 }, { 121814, 10, -4 }, { 147495, 10, -4 }, { 10078, 10, -3 }, { 126326, 10, -4 }, { 151322, 10, -4 }, { 152472, 10, -4 }, { 83478, 10, -4 }, { 140609, 10, -4 }, { 132011, 10, -4 }, { 130293, 10, -4 }, { 156941, 10, -4 }, { 16314, 10, -3 }, { 105804, 10, -4 }, { 102817, 10, -4 }, { 88531, 10, -4 }, { 94836, 10, -4 }, { 106606, 10, -4 }, { 98749, 10, -4 }, { 94856, 10, -4 }, { 151341, 10, -4 }, { 159261, 10, -4 }, { 136771, 10, -4 }, { 141649, 10, -4 }, { 157682, 10, -4 }, { 163564, 10, -4 }, { 157061, 10, -4 }, { 90016, 10, -4 }, { 97714, 10, -4 }, { 159537, 10, -4 }, { 16098, 10, -3 }, { 152331, 10, -4 }, { 94596, 10, -4 }, { 88153, 10, -4 }, { 941, 10, -2 }, { 110016, 10, -4 }, { 118371, 10, -4 }, { 12103, 10, -3 }, { 9949, 10, -3 }, { 99543, 10, -4 }, { 108311, 10, -4 }, { 98968, 10, -4 }, { 160761, 10, -4 }, { 154562, 10, -4 }, { 97075, 10, -4 }, { 9077, 10, -3 }, { 67793, 10, -4 }, { 158416, 10, -4 }, { 153538, 10, -4 }, { 81951, 10, -4 }, { 85081, 10, -4 }, { 67721, 10, -4 }, { 61191, 10, -4 }, { 147404, 10, -4 }, { 155832, 10, -4 }, { 109458, 10, -4 }, { 120093, 10, -4 }, { 48463, 10, -4 }, { 50605, 10, -4 }, { 87596, 10, -4 }, { 96054, 10, -4 }, { 98363, 10, -4 }, { 178731, 10, -4 }, { 172347, 10, -4 }, { 682, 10, -2 }, { 70431, 10, -4 }, { 7891, 10, -3 }, { 81899, 10, -4 }, { 180243, 10, -4 }, { 170221, 10, -4 }, { 674, 10, -2 }, { 41244, 10, -4 }, { 35884, 10, -4 }, { 163656, 10, -4 }, { 167725, 10, -4 }, { 77549, 10, -4 }, { 7301, 10, -3 }, { 70655, 10, -4 }, { 63279, 10, -4 }, { 59209, 10, -4 }, { 34049, 10, -4 }, { 61056, 10, -4 }, { 69144, 10, -4 }, { 7253, 10, -3 }, { 255543, 10, -4 }, { 232724, 10, -4 }, { 242029, 10, -4 }, { 250324, 10, -4 }, { 23246, 10, -3 }, { 235037, 10, -4 }, { 260926, 10, -4 }, { 260926, 10, -4 }, { 262451, 10, -4 }, { 261177, 10, -4 }, { 267377, 10, -4 }, { 261177, 10, -4 }, { 257003, 10, -4 }, { 2501, 10, -2 }, { 242253, 10, -4 }, { 235351, 10, -4 }, { 275313, 10, -4 }, { 275787, 10, -4 }, { 267032, 10, -4 }, { 261177, 10, -4 }, { 223077, 10, -4 }, { 279911, 10, -4 }, { 224277, 10, -4 }, { 278637, 10, -4 }, { 292757, 10, -4 }, { 265775, 10, -4 }, { 265301, 10, -4 }, { 274056, 10, -4 }, { 212003, 10, -4 }, { 2051, 10, -2 }, { 189977, 10, -4 }, { 190351, 10, -4 }, { 197253, 10, -4 }, { 282859, 10, -4 }, { 290205, 10, -4 }, { 294993, 10, -4 }, { 298448, 10, -4 }, { 298922, 10, -4 }, { 290166, 10, -4 }, { 186427, 10, -4 }, { 186427, 10, -4 }, { 208077, 10, -4 }, { 217377, 10, -4 }, { 184977, 10, -4 }, { 11234, 10, -3 }, { 8534, 10, -3 }, { 107849, 10, -4 }, { 87701, 10, -4 }, { 85124, 10, -4 }, { 117266, 10, -4 }, { 122589, 10, -4 }, { 112827, 10, -4 }, { 84854, 10, -4 }, { 117581, 10, -4 }, { 112258, 10, -4 }, { 128834, 10, -4 }, { 134157, 10, -4 }, { 129149, 10, -4 }, { 123826, 10, -4 }, { 147483, 10, -4 }, { 243016, 10, -4 }, { 246974, 10, -4 }, { 258511, 10, -4 }, { 265409, 10, -4 }, { 26386, 10, -3 }, { 259901, 10, -4 }, { 269501, 10, -4 }, { 269408, 10, -4 }, { 251618, 10, -4 }, { 255577, 10, -4 }, { 266384, 10, -4 }, { 237397, 10, -4 }, { 235095, 10, -4 }, { 243555, 10, -4 }, { 26022, 10, -3 }, { 264179, 10, -4 }, { 281064, 10, -4 }, { 277106, 10, -4 }, { 268823, 10, -4 }, { 272781, 10, -4 }, { 278119, 10, -4 }, { 280421, 10, -4 }, { 271961, 10, -4 }, { 288923, 10, -4 }, { 277425, 10, -4 }, { 281384, 10, -4 }, { 274364, 10, -4 }, { 280564, 10, -4 }, { 274364, 10, -4 }, { 234364, 10, -4 }, { 228164, 10, -4 }, { 234364, 10, -4 }, { 298269, 10, -4 }, { 294311, 10, -4 }, { 295324, 10, -4 }, { 297626, 10, -4 }, { 289165, 10, -4 }, { 249733, 10, -4 }, { 241264, 10, -4 }, { 238994, 10, -4 }, { 286027, 10, -4 }, { 289986, 10, -4 }, { 300794, 10, -4 }, { 261264, 10, -4 }, { 294531, 10, -4 }, { 300707, 10, -4 }, { 306931, 10, -4 }, { 312529, 10, -4 }, { 314831, 10, -4 }, { 30637, 10, -3 }, { 113217, 10, -4 }, { 106315, 10, -4 }, { 102391, 10, -4 }, { 102391, 10, -4 }, { 106315, 10, -4 }, { 113217, 10, -4 }, { 128341, 10, -4 }, { 122141, 10, -4 }, { 115941, 10, -4 }, { 133901, 10, -4 }, { 13617, 10, -3 }, { 127701, 10, -4 }, { 140241, 10, -4 }, { 121771, 10, -4 }, { 130241, 10, -4 }, { 13251, 10, -3 }, { 139041, 10, -4 }, { 16251, 10, -3 }, { 160241, 10, -4 }, { 151771, 10, -4 }, { 154041, 10, -4 }, { 170241, 10, -4 }, { 169041, 10, -4 }, { 19251, 10, -3 }, { 190241, 10, -4 }, { 181771, 10, -4 }, { 184041, 10, -4 }, { 202967, 10, -4 }, { 196064, 10, -4 }, { 208341, 10, -4 }, { 189436, 10, -4 }, { 171586, 10, -4 }, { 171586, 10, -4 }, { 193096, 10, -4 }, { 195365, 10, -4 }, { 186896, 10, -4 }, { 169575, 10, -4 }, { 167306, 10, -4 }, { 175775, 10, -4 }, { 239212, 10, -4 }, { 199436, 10, -4 }, { 239335, 10, -4 }, { 246238, 10, -4 }, { 252312, 10, -4 }, { 192536, 10, -4 }, { 178236, 10, -4 }, { 176586, 10, -4 }, { 176586, 10, -4 }, { 263512, 10, -4 }, { 191085, 10, -4 }, { 191085, 10, -4 }, { 236958, 10, -4 }, { 269335, 10, -4 }, { 276238, 10, -4 }, { 203866, 10, -4 }, { 243512, 10, -4 }, { 266612, 10, -4 }, { 176586, 10, -4 }, { 176586, 10, -4 }, { 258512, 10, -4 }, { 236011, 10, -4 }, { 233774, 10, -4 }, { 225296, 10, -4 }, { 215528, 10, -4 }, { 20705, 10, -3 }, { 204813, 10, -4 }, { 212083, 10, -4 }, { 281612, 10, -4 }, { 183236, 10, -4 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 55219, 10, -4 }, { 63146, 10, -4 }, { 40162, 10, -4 }, { 33091, 10, -4 }, { 37072, 10, -4 }, { 44884, 10, -4 }, { 73274, 10, -4 }, { 65347, 10, -4 }, { 324, 10, -2 }, { 140912, 10, -4 }, { 153254, 10, -4 }, { 146227, 10, -4 }, { 15313, 10, -3 }, { 0, 10, 0 }, { 93, 10, -2 }, { 82568, 10, -4 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 }, { 158254, 10, -4 }, { 130117, 10, -4 }, { 165154, 10, -4 }, { 107911, 10, -4 }, { 264013, 10, -4 }, { 276752, 10, -4 }, { 269834, 10, -4 }, { 270149, 10, -4 }, { 277067, 10, -4 }, { 2497, 10, -2 }, { 242754, 10, -4 }, { 267, 10, -1 }, { 2346, 10, -2 }, { 258846, 10, -4 }, { 234534, 10, -4 }, { 250465, 10, -4 }, { 250434, 10, -4 }, { 257921, 10, -4 }, { 2972, 10, -2 }, { 22713, 10, -3 }, { 219259, 10, -4 }, { 228559, 10, -4 }, { 219259, 10, -4 }, { 34263, 10, -3 }, { 335728, 10, -4 }, { 331554, 10, -4 }, { 331554, 10, -4 }, { 308704, 10, -4 }, { 312174, 10, -4 }, { 303704, 10, -4 }, { 301435, 10, -4 }, { 323704, 10, -4 }, { 348004, 10, -4 }, { 324904, 10, -4 }, { 358954, 10, -4 }, { 358954, 10, -4 }, { 342754, 10, -4 }, { 334654, 10, -4 }, { 382054, 10, -4 }, { 372754, 10, -4 }, { 83132, 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, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, wavy, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 58, 58, 59, 59, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 81, 81, 82, 82, 83, 83, 84, 84, 86, 86, 87, 87, 89, 91, 94, 95, 98, 103, 107, 108, 110, 110, 122, 127, 131, 135, 137, 139, 142, 145, 150, 152, 153, 154, 158, 168, 174, 180, 181, 182, 190, 196, 197, 197, 199, 202, 204, 206, 207, 240, 245, 247, 249, 250, 250, 253, 254, 255, 257, 258, 265, 270, 270, 275, 276, 283, 288, 288, 290, 291, 292, 292, 296, 298, 298, 302, 302, 303, 304, 310, 310, 311, 313 }, aid2 { 266, 269, 110, 112, 112, 122, 250, 251, 253, 255, 251, 264, 261, 264, 265, 269, 273, 278, 274, 278, 296, 298, 297, 299, 299, 301, 300, 301, 305, 308, 312, 315, 106, 113, 114, 115, 117, 123, 119, 121, 122, 127, 135, 137, 59, 138, 138, 10, 13, 148, 151, 160, 403, 404, 163, 171, 20, 447, 448, 184, 198, 205, 199, 202, 204, 208, 207, 213, 208, 27, 30, 31, 32, 253, 254, 258, 257, 261, 259, 259, 266, 273, 274, 593, 39, 79, 290, 291, 293, 294, 293, 294, 297, 299, 300, 303, 304, 308, 305, 311, 312, 313, 315 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 764, 10, 1 } }, { 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 66 }, { 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 72 }, { 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 '00000371F07FFE026400001000000000000000000001E2C589123C78 F1E3400016207891FE00001E04100820000FFCE5DF06BFFFB7CC1718BC4337F77C8682F8AD777A B809D8B5FD7CD88F7FFAF6FDFB9E7DA8EFD733FBF9E7FEFFF39FC9000340001800209200068000 300041000008000000'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 "cobaltous;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E, 1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]et hylidene]-4-methylene-cyclohexanol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahyd rothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5- yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]ami no]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;(2R)-2-[(1S)-1,2-dihydroxye thyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimet hyl-butanamide;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)t etrahydrofuran-3-yl] [1-methyl-2-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3- amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin- 3-yl]propanoylamino]ethyl] phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pter idine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)n ona-2,4,6,8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4 R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol;cyanide;hydrochloride" }, { 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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylh ept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene] -4-methylene-1-cyclohexanol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothien o[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl ]ethanol;(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxom ethyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol;cobalt(2+);(2R)-2-[(1S)-1,2- dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl) -3,3-dimethylbutanamide;[5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydrox ymethyl)-3-oxolanyl] 1-[[1-oxo-3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amin o-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl] propyl]amino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pter idine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)- 1-nona-2,4,6,8-tetraenol;3-pyridinecarboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R ,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol;cyanide;hydroc hloride" }, { 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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhe pt-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4 -ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5-[(3aS,4S< /I>,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d ]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium -5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl amino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);(2R)-2-[(1 S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydrox y-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;[5-(5,6-dimethylbenzimidaz ol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12, 17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahyd rocorrin-3-yl]propanoylamino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydro xypentyl]benzo[g]pteridine-2,4-dione;(2E,4E,6E,8E) -3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;pyri dine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4, 8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride" }, { 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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylh ept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene] -4-methylidenecyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothi eno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium -5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl] amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);(2R)-2-[(1S)-1,2- dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl) -3,3-dimethylbutanamide;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydrox ymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxo propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]propano ylamino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pter idine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)n ona-2,4,6,8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4 R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride" }, { 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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylh ept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene] -4-methylidene-cyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-h exahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-i um-5-yl]ethanol;(2S)-2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methyla mino]phenyl]carbonylamino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;(2R)-2-[(1S)-1,2-bis(oxidan yl)ethyl]-3,4-bis(oxidanyl)-2H-furan-5-one;cobalt(2+);[5-(5,6-dimethylbenzimid azol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3 -azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetra hydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;3,3-dimethyl-2,4-bis(oxidanyl)-N-(3-oxidanylpropyl)butanamide;7,8-d imethyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]benzo[g]pteridine-2,4- dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6, 8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8, 12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride" }, { 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 "cobaltous;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E, 1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]et hylidene]-4-methylene-cyclohexanol;5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahy drothien[3,4-d]imidazol-4-yl]valeric acid;(2S)-2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]g lutaric acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydr oxy-N-(3-hydroxypropyl)-3,3-dimethyl-butyramide;[5-(5,6-dimethylbenzimidazol-1 -yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [1-methyl-2-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-keto-ethyl)-7,12,17-tris(3 -amino-3-keto-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorri n-3-yl]propanoylamino]ethyl] phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pter idine-2,4-quinone;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl )nona-2,4,6,8-tetraen-1-ol;2-methyl-4,5-dimethylol-pyridin-3-ol;nicotinamide;( 2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol;thiam in;cyanide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C62H88N13O14P.C29H50O2.C28H44O.C20H30O.C19H19N7O6 .C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H19NO4.C8H11NO3.C6H6N2O.C6H8O6.CN.ClH.Co/ c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)8 8-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14- 17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42 -58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-20(2)12-9-13-21(3)14-10- 15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-19(2)20(3)9- 10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;1-16( 8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;20-19-25-15-14(17(30)26-19 )23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-7-3-9- 10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-8-11( 3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10( 15)12-9;1-9(2,6-12)7(13)8(14)10-4-3-5-11;1-5-8(12)7(4-11)6(3-10)2-9-5;7-6(9)5- 2-1-3-8-4-5;7-1-2(8)5-3(9)4(10)6(11)12-5;1-2;;/h20-21,23,28,31,34-37,41,52-53, 57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2, 67,81)(H2,68,82)(H,69,83)(H,85,86);20-22,30H,9-19H2,1-8H3;9-10,12-13,19-20,22, 25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1-4,8, 12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3-4,11-12,14,22-25 H,5-6H2,1-2H3,(H,20,26,27);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);6-7,9H,1-5H2,(H ,13,14)(H2,11,12,15);7,11-13H,3-6H2,1-2H3,(H,10,14);2,10-12H,3-4H2,1H3;1-4H,(H 2,7,9);2,5,7-10H,1H2;;1H;/q;;;;;;+1;;;;;;-1;;+2/p-1/b42-23-,54-32-,55-33-;;10- 9+,23-12+,24-13-;9-6+,12-11+,16-8+,17-13+;;;;;;;;;;;/t;21-,22-,29-;20-,22+,25- ,26+,27-,28+;;12-;11-,12+,14-;;6-,7-,9-;;;;2-,5+;;;/m.10.00.0...0.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OEAZWGYJQSTMHE-XLYNUAQISA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4503.256763" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C227H328ClCoN35O48PS2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4505" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=CC2=C(C=C1C)N(C =N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8= NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC (=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.CC1=C(C2=C(CC C(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.C C1=NC=C(C(=C1O)CO)CO.CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.CC(C)(C O)C(C(=O)NCCCO)O.[C-]#N.C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=C1)C(=O)N.C1= CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C(C(C1C(=C(C(=O )O1)O)O)O)O.Cl.[Co+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=CC2=C(C= C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5=N/C4=C(\C6=N/C(=C\ C7=N/C(=C(\C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)/C)/C(C7CCC(=O)N)(C)CC(=O)N)/C(C6C CC(=O)N)(C)C)/C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@ @H]([C@@H](CO)O)O)O.CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C( =C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1=NC=C(C(=C1O)CO)CO.C[C@H](/C=C/ [C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.CC(C)(CO )C(C(=O)NCCCO)O.[C-]#N.C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN= C1)C(=O)N.C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3 )N.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.Cl.[Co+2]" }, { 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 { 146, 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 "4501.250053" } }, count { heavy-atom 315, atom-chiral 32, atom-chiral-def 18, atom-chiral-undef 14, bond-chiral 10, bond-chiral-def 10, bond-chiral-undef 0, isotope-atom 0, covalent-unit 15, tautomers -1 } } }