PC-Compounds ::= { { id { id cid 44566111 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651 }, element { s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, 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, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 47, 48, 49, 50, 50, 51, 51, 52, 53, 53, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 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, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 109, 109, 109, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 131, 131, 131, 133, 133, 133, 134, 134, 134, 135, 135, 135, 137, 137, 137, 139, 139, 139, 140, 140, 140, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 150, 150, 150, 151, 151, 151, 152, 152, 152, 155, 155, 155, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 165, 165, 166, 166, 166, 167, 167, 167, 169, 169, 170, 170, 170, 171, 172, 172, 172, 173, 173, 173, 174, 174, 175, 175, 175, 176, 176, 176, 177, 177, 177, 178, 178, 178, 179, 179, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 186, 186, 186, 187, 187, 187, 188, 188, 188, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 195, 195, 195, 196, 196, 196, 198, 198, 198, 199, 199, 199, 200, 200, 202, 202, 202, 204, 204, 204, 205, 205, 205, 206, 206, 208, 208, 208, 209, 209, 209, 210, 210, 210, 212, 212, 212, 213, 213, 213, 213, 214, 214, 214, 217, 217, 217, 219, 219, 220, 220, 221, 221, 222, 222, 222, 223, 223, 224, 224, 224, 225, 225, 225, 227, 227, 227, 228, 228, 228, 229, 229, 229, 230, 230, 230, 232, 232, 232, 234, 234, 234, 235, 235, 235, 236, 236, 236, 237, 237, 237, 238, 238, 239, 239, 239, 240, 240, 242, 242, 243, 243, 244, 244, 245, 245, 246, 246, 247, 247, 247, 249, 249, 250, 250, 250, 252, 252, 252, 253, 253, 253, 257, 257, 257, 258, 258, 258, 259, 259, 260, 260, 260, 261, 261, 262, 262, 265, 265, 265, 266, 266, 268, 269, 269, 270, 270, 271, 271, 271, 273, 273, 275, 275, 276, 276, 277, 277, 279, 279, 279, 280, 280, 280, 282, 282, 283, 283, 283, 284, 284, 285, 285, 286, 286, 287, 287, 288, 288, 288, 291, 291, 291, 292, 292, 292, 293, 293, 293, 295, 295, 296, 296, 298, 299, 299, 300, 301, 301, 303, 303, 304, 304, 304, 306, 306, 307, 307, 308, 309, 309, 311, 311, 312, 312, 314, 314, 315, 316, 316, 317, 317, 317, 318, 319, 320 }, aid2 { 238, 283, 130, 132, 136, 138, 141, 149, 153, 154, 156, 164, 168, 171, 184, 185, 194, 197, 201, 203, 207, 211, 215, 216, 218, 226, 231, 233, 254, 579, 241, 248, 255, 256, 267, 604, 263, 264, 268, 273, 613, 272, 278, 282, 625, 290, 627, 289, 294, 297, 298, 303, 636, 305, 640, 305, 308, 310, 642, 313, 645, 310, 314, 646, 315, 118, 136, 337, 120, 130, 338, 119, 138, 339, 126, 132, 350, 123, 149, 351, 133, 141, 365, 124, 171, 374, 137, 153, 375, 134, 154, 376, 139, 168, 388, 156, 175, 408, 159, 184, 421, 162, 185, 422, 164, 188, 427, 161, 194, 429, 163, 215, 437, 174, 207, 444, 182, 211, 449, 191, 201, 465, 165, 251, 469, 181, 231, 473, 192, 216, 474, 190, 233, 487, 203, 217, 489, 202, 218, 490, 197, 230, 493, 169, 494, 495, 179, 501, 502, 189, 516, 517, 227, 255, 533, 200, 534, 535, 219, 268, 540, 241, 250, 541, 223, 274, 542, 226, 548, 549, 239, 272, 554, 240, 281, 558, 263, 265, 559, 244, 562, 563, 248, 564, 565, 249, 566, 567, 251, 570, 571, 256, 576, 577, 251, 578, 271, 289, 582, 264, 583, 584, 278, 279, 590, 266, 591, 592, 269, 302, 600, 277, 298, 601, 274, 608, 609, 280, 297, 610, 292, 294, 614, 274, 616, 281, 618, 619, 281, 624, 299, 308, 626, 302, 631, 632, 302, 635, 309, 315, 639, 316, 647, 648, 318, 320, 649, 319, 320, 121, 132, 321, 122, 130, 322, 125, 141, 323, 146, 147, 324, 129, 325, 326, 128, 136, 327, 127, 138, 328, 131, 329, 330, 135, 156, 331, 157, 158, 332, 143, 333, 334, 148, 335, 336, 151, 340, 341, 152, 153, 342, 149, 150, 343, 145, 344, 345, 140, 164, 346, 144, 154, 347, 142, 348, 349, 177, 178, 352, 165, 353, 354, 155, 355, 356, 160, 357, 358, 359, 360, 361, 362, 363, 364, 169, 366, 367, 172, 368, 369, 179, 370, 371, 183, 372, 373, 173, 377, 378, 379, 380, 381, 382, 383, 384, 168, 180, 385, 189, 386, 387, 176, 184, 389, 166, 197, 390, 167, 185, 391, 392, 393, 170, 394, 395, 204, 205, 396, 397, 398, 208, 209, 399, 174, 226, 400, 401, 200, 402, 403, 212, 404, 198, 203, 405, 193, 406, 407, 409, 410, 411, 412, 413, 414, 415, 416, 206, 417, 418, 187, 194, 419, 186, 201, 420, 220, 221, 195, 423, 424, 196, 425, 426, 218, 229, 428, 430, 431, 199, 211, 432, 210, 216, 433, 207, 214, 434, 223, 435, 436, 222, 438, 439, 224, 440, 441, 248, 442, 443, 225, 445, 446, 447, 448, 215, 237, 450, 451, 452, 453, 454, 455, 456, 242, 243, 457, 458, 459, 460, 461, 462, 234, 463, 464, 466, 467, 468, 219, 232, 247, 470, 238, 471, 472, 228, 256, 475, 241, 476, 245, 477, 246, 478, 244, 479, 480, 481, 482, 249, 483, 484, 240, 485, 486, 233, 236, 488, 235, 491, 492, 496, 497, 498, 231, 499, 500, 258, 503, 504, 264, 505, 506, 252, 507, 508, 259, 509, 510, 511, 512, 513, 514, 515, 253, 255, 518, 519, 520, 261, 521, 262, 522, 526, 527, 254, 528, 254, 529, 523, 524, 525, 530, 531, 257, 263, 532, 266, 536, 537, 260, 538, 539, 270, 543, 544, 545, 546, 547, 275, 276, 269, 550, 551, 267, 552, 267, 553, 273, 278, 555, 556, 557, 277, 560, 561, 284, 285, 272, 282, 568, 288, 569, 286, 572, 287, 573, 574, 575, 293, 294, 580, 289, 291, 581, 585, 586, 587, 588, 589, 295, 593, 296, 594, 290, 595, 290, 596, 597, 598, 599, 301, 602, 603, 297, 303, 605, 305, 606, 607, 300, 611, 300, 612, 299, 304, 615, 617, 306, 307, 620, 621, 310, 622, 623, 311, 628, 312, 629, 309, 314, 630, 313, 633, 313, 634, 637, 638, 316, 317, 641, 318, 643, 644, 319, 650, 651 }, order { single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, double, single, single, double, double, single, single, single, single, double, double, double, double, single, single, single, single, double, double, single, single, single, single, double, 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, 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, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, 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, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, 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, double, 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, double, single, single } }, stereo { tetrahedral { center 118, above 55, top 121, bottom 132, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 57, top 122, bottom 130, below 322, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 56, top 125, bottom 141, below 323, parity clockwise, type tetrahedral }, tetrahedral { center 123, above 59, top 128, bottom 136, below 327, parity clockwise, type tetrahedral }, tetrahedral { center 124, above 61, top 127, bottom 138, below 328, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 58, top 135, bottom 156, below 331, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 60, top 152, bottom 153, below 342, parity clockwise, type tetrahedral }, tetrahedral { center 134, above 63, top 150, bottom 149, below 343, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 62, top 140, bottom 164, below 346, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 64, top 144, bottom 154, below 347, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 66, top 180, bottom 168, below 385, parity counterclockwise, type tetrahedral }, tetrahedral { center 161, above 69, top 176, bottom 184, below 389, parity clockwise, type tetrahedral }, tetrahedral { center 162, above 67, top 166, bottom 197, below 390, parity clockwise, type tetrahedral }, tetrahedral { center 163, above 70, top 167, bottom 185, below 391, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 71, top 212, bottom 171, below 404, parity counterclockwise, type tetrahedral }, tetrahedral { center 175, above 65, top 198, bottom 203, below 405, parity clockwise, type tetrahedral }, tetrahedral { center 181, above 75, top 187, bottom 194, below 419, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 72, top 186, bottom 201, below 420, parity clockwise, type tetrahedral }, tetrahedral { center 188, above 68, top 229, bottom 218, below 428, parity counterclockwise, type tetrahedral }, tetrahedral { center 190, above 77, top 199, bottom 211, below 432, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 73, top 210, bottom 216, below 433, parity clockwise, type tetrahedral }, tetrahedral { center 192, above 76, top 214, bottom 207, below 434, parity counterclockwise, type tetrahedral }, tetrahedral { center 202, above 79, top 237, bottom 215, below 450, parity counterclockwise, type tetrahedral }, tetrahedral { center 213, above 219, top 247, bottom 232, below 470, parity counterclockwise, type tetrahedral }, tetrahedral { center 217, above 78, top 228, bottom 256, below 475, parity clockwise, type tetrahedral }, tetrahedral { center 219, above 86, top 213, bottom 241, below 476, parity clockwise, type tetrahedral }, tetrahedral { center 227, above 84, top 236, bottom 233, below 488, parity counterclockwise, type tetrahedral }, tetrahedral { center 239, above 90, top 253, bottom 255, below 518, parity clockwise, type tetrahedral }, tetrahedral { center 250, above 87, top 257, bottom 263, below 532, parity clockwise, type tetrahedral }, tetrahedral { center 265, above 92, top 273, bottom 278, below 555, parity clockwise, type tetrahedral }, tetrahedral { center 271, above 99, top 282, bottom 272, below 568, parity counterclockwise, type tetrahedral }, tetrahedral { center 273, above 37, top 265, bottom 288, below 569, parity clockwise, type tetrahedral }, tetrahedral { center 279, above 101, top 293, bottom 294, below 580, parity clockwise, type tetrahedral }, tetrahedral { center 280, above 106, top 291, bottom 289, below 581, parity counterclockwise, type tetrahedral }, tetrahedral { center 292, above 107, top 303, bottom 297, below 605, parity counterclockwise, type tetrahedral }, tetrahedral { center 299, above 111, top 304, bottom 298, below 615, parity counterclockwise, type tetrahedral }, tetrahedral { center 309, above 114, top 314, bottom 308, below 630, parity counterclockwise, type tetrahedral }, tetrahedral { center 316, above 115, top 317, bottom 315, below 641, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651 }, conformers { { x { { 544985, 10, -4 }, { 449722, 10, -4 }, { 129292, 10, -4 }, { 155273, 10, -4 }, { 475703, 10, -4 }, { 423741, 10, -4 }, { 181254, 10, -4 }, { 415081, 10, -4 }, { 207235, 10, -4 }, { 103312, 10, -4 }, { 3891, 10, -2 }, { 233215, 10, -4 }, { 501683, 10, -4 }, { 259196, 10, -4 }, { 311158, 10, -4 }, { 250536, 10, -4 }, { 276517, 10, -4 }, { 579626, 10, -4 }, { 68671, 10, -4 }, { 527664, 10, -4 }, { 605606, 10, -4 }, { 337139, 10, -4 }, { 553645, 10, -4 }, { 363119, 10, -4 }, { 189914, 10, -4 }, { 285177, 10, -4 }, { 631587, 10, -4 }, { 39776, 10, -3 }, { 787472, 10, -4 }, { 68671, 10, -4 }, { 640247, 10, -4 }, { 77331, 10, -4 }, { 250536, 10, -4 }, { 778811, 10, -4 }, { 562305, 10, -4 }, { 822113, 10, -4 }, { 770151, 10, -4 }, { 674888, 10, -4 }, { 752831, 10, -4 }, { 692209, 10, -4 }, { 674888, 10, -4 }, { 700869, 10, -4 }, { 74417, 10, -3 }, { 709529, 10, -4 }, { 813452, 10, -4 }, { 74417, 10, -3 }, { 71819, 10, -3 }, { 73551, 10, -3 }, { 813452, 10, -4 }, { 856754, 10, -4 }, { 74417, 10, -3 }, { 848093, 10, -4 }, { 830773, 10, -4 }, { 822113, 10, -4 }, { 146613, 10, -4 }, { 441062, 10, -4 }, { 467042, 10, -4 }, { 120632, 10, -4 }, { 172594, 10, -4 }, { 415081, 10, -4 }, { 493023, 10, -4 }, { 39776, 10, -3 }, { 198574, 10, -4 }, { 224555, 10, -4 }, { 94651, 10, -4 }, { 241876, 10, -4 }, { 302497, 10, -4 }, { 38044, 10, -3 }, { 259196, 10, -4 }, { 328478, 10, -4 }, { 519004, 10, -4 }, { 596946, 10, -4 }, { 570965, 10, -4 }, { 146613, 10, -4 }, { 267856, 10, -4 }, { 544985, 10, -4 }, { 622927, 10, -4 }, { 77331, 10, -4 }, { 354459, 10, -4 }, { 285177, 10, -4 }, { 475703, 10, -4 }, { 449722, 10, -4 }, { 94651, 10, -4 }, { 648908, 10, -4 }, { 198574, 10, -4 }, { 804792, 10, -4 }, { 796132, 10, -4 }, { 233215, 10, -4 }, { 172594, 10, -4 }, { 666228, 10, -4 }, { 631587, 10, -4 }, { 770151, 10, -4 }, { 605606, 10, -4 }, { 77331, 10, -4 }, { 293837, 10, -4 }, { 137953, 10, -4 }, { 6001, 10, -3 }, { 155273, 10, -4 }, { 692209, 10, -4 }, { 579626, 10, -4 }, { 74417, 10, -3 }, { 25369, 10, -4 }, { 674888, 10, -4 }, { 822113, 10, -4 }, { 224555, 10, -4 }, { 71819, 10, -3 }, { 72685, 10, -3 }, { 215895, 10, -4 }, { 640247, 10, -4 }, { 622927, 10, -4 }, { 830773, 10, -4 }, { 683549, 10, -4 }, { 666228, 10, -4 }, { 813452, 10, -4 }, { 796132, 10, -4 }, { 795087, 10, -4 }, { 780305, 10, -4 }, { 137953, 10, -4 }, { 458382, 10, -4 }, { 432401, 10, -4 }, { 137953, 10, -4 }, { 458382, 10, -4 }, { 163933, 10, -4 }, { 484363, 10, -4 }, { 432401, 10, -4 }, { 111972, 10, -4 }, { 484363, 10, -4 }, { 163933, 10, -4 }, { 467042, 10, -4 }, { 449722, 10, -4 }, { 441062, 10, -4 }, { 129292, 10, -4 }, { 406421, 10, -4 }, { 189914, 10, -4 }, { 111972, 10, -4 }, { 155273, 10, -4 }, { 39776, 10, -3 }, { 475703, 10, -4 }, { 215895, 10, -4 }, { 406421, 10, -4 }, { 423741, 10, -4 }, { 406421, 10, -4 }, { 155273, 10, -4 }, { 215895, 10, -4 }, { 103312, 10, -4 }, { 129292, 10, -4 }, { 146613, 10, -4 }, { 467042, 10, -4 }, { 181254, 10, -4 }, { 189914, 10, -4 }, { 441062, 10, -4 }, { 39776, 10, -3 }, { 406421, 10, -4 }, { 207235, 10, -4 }, { 207235, 10, -4 }, { 103312, 10, -4 }, { 493023, 10, -4 }, { 475703, 10, -4 }, { 241876, 10, -4 }, { 103312, 10, -4 }, { 250536, 10, -4 }, { 293837, 10, -4 }, { 319818, 10, -4 }, { 3891, 10, -2 }, { 155273, 10, -4 }, { 293837, 10, -4 }, { 319818, 10, -4 }, { 233215, 10, -4 }, { 475703, 10, -4 }, { 285177, 10, -4 }, { 501683, 10, -4 }, { 181254, 10, -4 }, { 207235, 10, -4 }, { 510344, 10, -4 }, { 85991, 10, -4 }, { 241876, 10, -4 }, { 415081, 10, -4 }, { 39776, 10, -3 }, { 449722, 10, -4 }, { 250536, 10, -4 }, { 267856, 10, -4 }, { 588286, 10, -4 }, { 39776, 10, -3 }, { 250536, 10, -4 }, { 311158, 10, -4 }, { 588286, 10, -4 }, { 276517, 10, -4 }, { 37178, 10, -3 }, { 94651, 10, -4 }, { 614267, 10, -4 }, { 562305, 10, -4 }, { 536324, 10, -4 }, { 241876, 10, -4 }, { 259196, 10, -4 }, { 596946, 10, -4 }, { 276517, 10, -4 }, { 285177, 10, -4 }, { 85991, 10, -4 }, { 614267, 10, -4 }, { 198574, 10, -4 }, { 579626, 10, -4 }, { 345799, 10, -4 }, { 77331, 10, -4 }, { 311158, 10, -4 }, { 328478, 10, -4 }, { 250536, 10, -4 }, { 527664, 10, -4 }, { 285177, 10, -4 }, { 276517, 10, -4 }, { 562305, 10, -4 }, { 605606, 10, -4 }, { 510344, 10, -4 }, { 813452, 10, -4 }, { 536324, 10, -4 }, { 337139, 10, -4 }, { 553645, 10, -4 }, { 68671, 10, -4 }, { 363119, 10, -4 }, { 804792, 10, -4 }, { 406421, 10, -4 }, { 3891, 10, -2 }, { 596946, 10, -4 }, { 233215, 10, -4 }, { 285177, 10, -4 }, { 622927, 10, -4 }, { 181254, 10, -4 }, { 640247, 10, -4 }, { 6001, 10, -3 }, { 37178, 10, -3 }, { 276517, 10, -4 }, { 276517, 10, -4 }, { 822113, 10, -4 }, { 631587, 10, -4 }, { 570965, 10, -4 }, { 5135, 10, -3 }, { 640247, 10, -4 }, { 345799, 10, -4 }, { 544985, 10, -4 }, { 657568, 10, -4 }, { 622927, 10, -4 }, { 796132, 10, -4 }, { 259196, 10, -4 }, { 241876, 10, -4 }, { 605606, 10, -4 }, { 406421, 10, -4 }, { 3891, 10, -2 }, { 813452, 10, -4 }, { 77331, 10, -4 }, { 285177, 10, -4 }, { 787472, 10, -4 }, { 146613, 10, -4 }, { 4269, 10, -3 }, { 657568, 10, -4 }, { 39776, 10, -3 }, { 648908, 10, -4 }, { 68671, 10, -4 }, { 787472, 10, -4 }, { 830773, 10, -4 }, { 648908, 10, -4 }, { 666228, 10, -4 }, { 259196, 10, -4 }, { 241876, 10, -4 }, { 778811, 10, -4 }, { 570965, 10, -4 }, { 761491, 10, -4 }, { 3403, 10, -3 }, { 250536, 10, -4 }, { 813452, 10, -4 }, { 666228, 10, -4 }, { 796132, 10, -4 }, { 683549, 10, -4 }, { 674888, 10, -4 }, { 761491, 10, -4 }, { 224555, 10, -4 }, { 657568, 10, -4 }, { 648908, 10, -4 }, { 813452, 10, -4 }, { 752831, 10, -4 }, { 73551, 10, -3 }, { 709529, 10, -4 }, { 631587, 10, -4 }, { 683549, 10, -4 }, { 553645, 10, -4 }, { 804792, 10, -4 }, { 796132, 10, -4 }, { 666228, 10, -4 }, { 657568, 10, -4 }, { 752831, 10, -4 }, { 700869, 10, -4 }, { 666228, 10, -4 }, { 709529, 10, -4 }, { 72685, 10, -3 }, { 72685, 10, -3 }, { 73551, 10, -3 }, { 813452, 10, -4 }, { 804792, 10, -4 }, { 71819, 10, -3 }, { 822113, 10, -4 }, { 830773, 10, -4 }, { 813452, 10, -4 }, { 71819, 10, -3 }, { 674888, 10, -4 }, { 73551, 10, -3 }, { 839433, 10, -4 }, { 72685, 10, -3 }, { 71819, 10, -3 }, { 72685, 10, -3 }, { 822113, 10, -4 }, { 822113, 10, -4 }, { 848093, 10, -4 }, { 72685, 10, -3 }, { 73551, 10, -3 }, { 73551, 10, -3 }, { 830773, 10, -4 }, { 813452, 10, -4 }, { 804792, 10, -4 }, { 804792, 10, -4 }, { 796132, 10, -4 }, { 786997, 10, -4 }, { 785305, 10, -4 }, { 137953, 10, -4 }, { 463751, 10, -4 }, { 437771, 10, -4 }, { 143322, 10, -4 }, { 456262, 10, -4 }, { 452276, 10, -4 }, { 169303, 10, -4 }, { 484363, 10, -4 }, { 426296, 10, -4 }, { 430281, 10, -4 }, { 111972, 10, -4 }, { 489732, 10, -4 }, { 170039, 10, -4 }, { 166054, 10, -4 }, { 469163, 10, -4 }, { 473148, 10, -4 }, { 146613, 10, -4 }, { 441062, 10, -4 }, { 467042, 10, -4 }, { 447167, 10, -4 }, { 443182, 10, -4 }, { 406421, 10, -4 }, { 189914, 10, -4 }, { 118078, 10, -4 }, { 114092, 10, -4 }, { 392391, 10, -4 }, { 215895, 10, -4 }, { 408541, 10, -4 }, { 412526, 10, -4 }, { 120632, 10, -4 }, { 172594, 10, -4 }, { 401051, 10, -4 }, { 149167, 10, -4 }, { 153153, 10, -4 }, { 222001, 10, -4 }, { 218015, 10, -4 }, { 97206, 10, -4 }, { 101191, 10, -4 }, { 126192, 10, -4 }, { 123923, 10, -4 }, { 132392, 10, -4 }, { 143513, 10, -4 }, { 151982, 10, -4 }, { 149713, 10, -4 }, { 415081, 10, -4 }, { 464922, 10, -4 }, { 460937, 10, -4 }, { 192035, 10, -4 }, { 19602, 10, -3 }, { 434956, 10, -4 }, { 438941, 10, -4 }, { 39564, 10, -3 }, { 391654, 10, -4 }, { 493023, 10, -4 }, { 392391, 10, -4 }, { 198574, 10, -4 }, { 201129, 10, -4 }, { 205114, 10, -4 }, { 489923, 10, -4 }, { 498392, 10, -4 }, { 496123, 10, -4 }, { 472603, 10, -4 }, { 470333, 10, -4 }, { 478803, 10, -4 }, { 247245, 10, -4 }, { 109417, 10, -4 }, { 105432, 10, -4 }, { 224555, 10, -4 }, { 250536, 10, -4 }, { 299207, 10, -4 }, { 319818, 10, -4 }, { 161379, 10, -4 }, { 157394, 10, -4 }, { 295958, 10, -4 }, { 299943, 10, -4 }, { 325187, 10, -4 }, { 477823, 10, -4 }, { 481808, 10, -4 }, { 285177, 10, -4 }, { 179133, 10, -4 }, { 175148, 10, -4 }, { 21334, 10, -3 }, { 209355, 10, -4 }, { 515713, 10, -4 }, { 85991, 10, -4 }, { 239755, 10, -4 }, { 23577, 10, -3 }, { 94651, 10, -4 }, { 418181, 10, -4 }, { 42045, 10, -3 }, { 411981, 10, -4 }, { 40086, 10, -3 }, { 392391, 10, -4 }, { 39466, 10, -3 }, { 455828, 10, -4 }, { 451842, 10, -4 }, { 252656, 10, -4 }, { 256642, 10, -4 }, { 262487, 10, -4 }, { 593655, 10, -4 }, { 236506, 10, -4 }, { 302497, 10, -4 }, { 58218, 10, -3 }, { 586165, 10, -4 }, { 278637, 10, -4 }, { 282623, 10, -4 }, { 38044, 10, -3 }, { 377149, 10, -4 }, { 264566, 10, -4 }, { 88546, 10, -4 }, { 92531, 10, -4 }, { 614267, 10, -4 }, { 567674, 10, -4 }, { 541694, 10, -4 }, { 243996, 10, -4 }, { 247982, 10, -4 }, { 328478, 10, -4 }, { 603052, 10, -4 }, { 599067, 10, -4 }, { 274396, 10, -4 }, { 270411, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 519004, 10, -4 }, { 612146, 10, -4 }, { 608161, 10, -4 }, { 192469, 10, -4 }, { 196454, 10, -4 }, { 596946, 10, -4 }, { 351168, 10, -4 }, { 314258, 10, -4 }, { 305788, 10, -4 }, { 308058, 10, -4 }, { 331578, 10, -4 }, { 333848, 10, -4 }, { 325378, 10, -4 }, { 278977, 10, -4 }, { 285177, 10, -4 }, { 291377, 10, -4 }, { 279617, 10, -4 }, { 271147, 10, -4 }, { 273417, 10, -4 }, { 560185, 10, -4 }, { 556199, 10, -4 }, { 570965, 10, -4 }, { 516544, 10, -4 }, { 510344, 10, -4 }, { 504144, 10, -4 }, { 141244, 10, -4 }, { 808083, 10, -4 }, { 530219, 10, -4 }, { 534204, 10, -4 }, { 262487, 10, -4 }, { 544985, 10, -4 }, { 7404, 10, -3 }, { 810162, 10, -4 }, { 41179, 10, -3 }, { 383731, 10, -4 }, { 59084, 10, -3 }, { 594826, 10, -4 }, { 231095, 10, -4 }, { 22711, 10, -3 }, { 287298, 10, -4 }, { 291283, 10, -4 }, { 625047, 10, -4 }, { 629033, 10, -4 }, { 622927, 10, -4 }, { 645617, 10, -4 }, { 827, 10, -2 }, { 354459, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 290546, 10, -4 }, { 481072, 10, -4 }, { 470333, 10, -4 }, { 37798, 10, -3 }, { 37178, 10, -3 }, { 36558, 10, -3 }, { 270411, 10, -4 }, { 274396, 10, -4 }, { 455091, 10, -4 }, { 444352, 10, -4 }, { 818127, 10, -4 }, { 826098, 10, -4 }, { 573086, 10, -4 }, { 577071, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 634142, 10, -4 }, { 638127, 10, -4 }, { 339599, 10, -4 }, { 345799, 10, -4 }, { 351999, 10, -4 }, { 55109, 10, -3 }, { 547105, 10, -4 }, { 89282, 10, -4 }, { 100021, 10, -4 }, { 657568, 10, -4 }, { 620806, 10, -4 }, { 616821, 10, -4 }, { 264566, 10, -4 }, { 236506, 10, -4 }, { 819652, 10, -4 }, { 813452, 10, -4 }, { 807252, 10, -4 }, { 611712, 10, -4 }, { 607727, 10, -4 }, { 41179, 10, -3 }, { 383731, 10, -4 }, { 283056, 10, -4 }, { 279071, 10, -4 }, { 792841, 10, -4 }, { 654277, 10, -4 }, { 193205, 10, -4 }, { 203944, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 655447, 10, -4 }, { 651462, 10, -4 }, { 799423, 10, -4 }, { 801501, 10, -4 }, { 238585, 10, -4 }, { 785351, 10, -4 }, { 781366, 10, -4 }, { 833873, 10, -4 }, { 836142, 10, -4 }, { 827673, 10, -4 }, { 172594, 10, -4 }, { 167224, 10, -4 }, { 668349, 10, -4 }, { 672334, 10, -4 }, { 264566, 10, -4 }, { 236506, 10, -4 }, { 666228, 10, -4 }, { 761491, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 636956, 10, -4 }, { 770151, 10, -4 }, { 664108, 10, -4 }, { 660122, 10, -4 }, { 610976, 10, -4 }, { 600237, 10, -4 }, { 71962, 10, -4 }, { 827, 10, -2 }, { 293837, 10, -4 }, { 299207, 10, -4 }, { 683549, 10, -4 }, { 76686, 10, -3 }, { 137953, 10, -4 }, { 132583, 10, -4 }, { 657568, 10, -4 }, { 643538, 10, -4 }, { 807347, 10, -4 }, { 811332, 10, -4 }, { 6001, 10, -3 }, { 54641, 10, -4 }, { 155273, 10, -4 }, { 392391, 10, -4 }, { 73551, 10, -3 }, { 709529, 10, -4 }, { 692209, 10, -4 }, { 579626, 10, -4 }, { 584995, 10, -4 }, { 677443, 10, -4 }, { 681428, 10, -4 }, { 550545, 10, -4 }, { 559014, 10, -4 }, { 556745, 10, -4 }, { 74417, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 804792, 10, -4 }, { 790763, 10, -4 }, { 671598, 10, -4 }, { 657568, 10, -4 }, { 749731, 10, -4 }, { 747461, 10, -4 }, { 755931, 10, -4 }, { 680258, 10, -4 }, { 827482, 10, -4 }, { 707409, 10, -4 }, { 703424, 10, -4 }, { 255905, 10, -4 }, { 721481, 10, -4 }, { 724729, 10, -4 }, { 720744, 10, -4 }, { 219186, 10, -4 }, { 229925, 10, -4 }, { 723559, 10, -4 }, { 818822, 10, -4 }, { 804792, 10, -4 }, { 770151, 10, -4 }, { 721481, 10, -4 }, { 836142, 10, -4 }, { 210526, 10, -4 }, { 818822, 10, -4 }, { 640247, 10, -4 }, { 645617, 10, -4 }, { 739495, 10, -4 }, { 731525, 10, -4 }, { 843419, 10, -4 }, { 835448, 10, -4 }, { 622927, 10, -4 }, { 692209, 10, -4 }, { 836142, 10, -4 }, { 674888, 10, -4 }, { 71282, 10, -3 }, { 72685, 10, -3 }, { 822113, 10, -4 }, { 683549, 10, -4 }, { 688918, 10, -4 }, { 72685, 10, -3 }, { 74088, 10, -3 }, { 666228, 10, -4 }, { 74954, 10, -3 }, { 836879, 10, -4 }, { 832894, 10, -4 }, { 808083, 10, -4 }, { 71819, 10, -3 }, { 799423, 10, -4 }, { 862123, 10, -4 }, { 806913, 10, -4 }, { 810898, 10, -4 }, { 74417, 10, -3 }, { 836142, 10, -4 }, { 790763, 10, -4 }, { 796132, 10, -4 }, { 799694, 10, -4 }, { 785707, 10, -4 }, { 782783, 10, -4 } }, y { { -31053, 10, -4 }, { -16053, 10, -4 }, { 128947, 10, -4 }, { 103947, 10, -4 }, { 8947, 10, -4 }, { 8947, 10, -4 }, { 128947, 10, -4 }, { 13947, 10, -4 }, { 103947, 10, -4 }, { 103947, 10, -4 }, { 38947, 10, -4 }, { 128947, 10, -4 }, { -16053, 10, -4 }, { 103947, 10, -4 }, { 13947, 10, -4 }, { 68947, 10, -4 }, { 23947, 10, -4 }, { 8947, 10, -4 }, { 113947, 10, -4 }, { 8947, 10, -4 }, { -16053, 10, -4 }, { 38947, 10, -4 }, { -16053, 10, -4 }, { 13947, 10, -4 }, { 83947, 10, -4 }, { 58947, 10, -4 }, { 8947, 10, -4 }, { -46053, 10, -4 }, { -51053, 10, -4 }, { 103947, 10, -4 }, { 13947, 10, -4 }, { 148947, 10, -4 }, { 158947, 10, -4 }, { -46053, 10, -4 }, { 28947, 10, -4 }, { -61053, 10, -4 }, { -51053, 10, -4 }, { 23947, 10, -4 }, { -21053, 10, -4 }, { -6053, 10, -4 }, { -36053, 10, -4 }, { -1053, 10, -4 }, { -16053, 10, -4 }, { -6053, 10, -4 }, { -96053, 10, -4 }, { -6053, 10, -4 }, { -51053, 10, -4 }, { -51053, 10, -4 }, { -106053, 10, -4 }, { -91053, 10, -4 }, { 43947, 10, -4 }, { -106053, 10, -4 }, { -136053, 10, -4 }, { -141053, 10, -4 }, { 118947, 10, -4 }, { -1053, 10, -4 }, { -6053, 10, -4 }, { 113947, 10, -4 }, { 113947, 10, -4 }, { -6053, 10, -4 }, { -1053, 10, -4 }, { 13947, 10, -4 }, { 118947, 10, -4 }, { 113947, 10, -4 }, { 118947, 10, -4 }, { 103947, 10, -4 }, { 28947, 10, -4 }, { 23947, 10, -4 }, { 83947, 10, -4 }, { 23947, 10, -4 }, { -6053, 10, -4 }, { -1053, 10, -4 }, { -6053, 10, -4 }, { 148947, 10, -4 }, { 58947, 10, -4 }, { -1053, 10, -4 }, { -6053, 10, -4 }, { 128947, 10, -4 }, { 28947, 10, -4 }, { 38947, 10, -4 }, { 38947, 10, -4 }, { -46053, 10, -4 }, { 158947, 10, -4 }, { -1053, 10, -4 }, { 158947, 10, -4 }, { -61053, 10, -4 }, { -36053, 10, -4 }, { 58947, 10, -4 }, { 83947, 10, -4 }, { 8947, 10, -4 }, { 28947, 10, -4 }, { -31053, 10, -4 }, { -46053, 10, -4 }, { 88947, 10, -4 }, { 103947, 10, -4 }, { 163947, 10, -4 }, { 148947, 10, -4 }, { 163947, 10, -4 }, { 13947, 10, -4 }, { 28947, 10, -4 }, { -36053, 10, -4 }, { 128947, 10, -4 }, { 43947, 10, -4 }, { -81053, 10, -4 }, { 43947, 10, -4 }, { 8947, 10, -4 }, { -16053, 10, -4 }, { 58947, 10, -4 }, { 43947, 10, -4 }, { 43947, 10, -4 }, { -106053, 10, -4 }, { 58947, 10, -4 }, { 58947, 10, -4 }, { -126053, 10, -4 }, { -136053, 10, -4 }, { -165998, 10, -4 }, { -159417, 10, -4 }, { 113947, 10, -4 }, { -1053, 10, -4 }, { -6053, 10, -4 }, { 103947, 10, -4 }, { 8947, 10, -4 }, { 118947, 10, -4 }, { -6053, 10, -4 }, { -16053, 10, -4 }, { 118947, 10, -4 }, { -16053, 10, -4 }, { 128947, 10, -4 }, { 13947, 10, -4 }, { -6053, 10, -4 }, { -21053, 10, -4 }, { 118947, 10, -4 }, { -1053, 10, -4 }, { 113947, 10, -4 }, { 128947, 10, -4 }, { 113947, 10, -4 }, { 23947, 10, -4 }, { -1053, 10, -4 }, { 118947, 10, -4 }, { 28947, 10, -4 }, { -1053, 10, -4 }, { 38947, 10, -4 }, { 133947, 10, -4 }, { 128947, 10, -4 }, { 133947, 10, -4 }, { 98947, 10, -4 }, { 98947, 10, -4 }, { 23947, 10, -4 }, { 118947, 10, -4 }, { 103947, 10, -4 }, { -31053, 10, -4 }, { -6053, 10, -4 }, { 8947, 10, -4 }, { 113947, 10, -4 }, { 133947, 10, -4 }, { 113947, 10, -4 }, { -21053, 10, -4 }, { -21053, 10, -4 }, { 113947, 10, -4 }, { 143947, 10, -4 }, { 88947, 10, -4 }, { 23947, 10, -4 }, { 28947, 10, -4 }, { 28947, 10, -4 }, { 143947, 10, -4 }, { 13947, 10, -4 }, { 38947, 10, -4 }, { 118947, 10, -4 }, { 28947, 10, -4 }, { 8947, 10, -4 }, { -6053, 10, -4 }, { 98947, 10, -4 }, { 143947, 10, -4 }, { -1053, 10, -4 }, { 113947, 10, -4 }, { 83947, 10, -4 }, { 43947, 10, -4 }, { 43947, 10, -4 }, { -36053, 10, -4 }, { 118947, 10, -4 }, { 68947, 10, -4 }, { -6053, 10, -4 }, { -16053, 10, -4 }, { 98947, 10, -4 }, { 23947, 10, -4 }, { -16053, 10, -4 }, { 73947, 10, -4 }, { 28947, 10, -4 }, { 148947, 10, -4 }, { -1053, 10, -4 }, { -1053, 10, -4 }, { -6053, 10, -4 }, { 73947, 10, -4 }, { 73947, 10, -4 }, { -21053, 10, -4 }, { 83947, 10, -4 }, { 28947, 10, -4 }, { 103947, 10, -4 }, { 8947, 10, -4 }, { 148947, 10, -4 }, { -1053, 10, -4 }, { 23947, 10, -4 }, { 118947, 10, -4 }, { 43947, 10, -4 }, { 43947, 10, -4 }, { 128947, 10, -4 }, { -1053, 10, -4 }, { -1053, 10, -4 }, { 13947, 10, -4 }, { 8947, 10, -4 }, { -6053, 10, -4 }, { 8947, 10, -4 }, { -46053, 10, -4 }, { -16053, 10, -4 }, { 28947, 10, -4 }, { -6053, 10, -4 }, { 133947, 10, -4 }, { 23947, 10, -4 }, { -51053, 10, -4 }, { -21053, 10, -4 }, { -21053, 10, -4 }, { -31053, 10, -4 }, { 68947, 10, -4 }, { 88947, 10, -4 }, { 13947, 10, -4 }, { 88947, 10, -4 }, { -6053, 10, -4 }, { 128947, 10, -4 }, { 38947, 10, -4 }, { 43947, 10, -4 }, { 53947, 10, -4 }, { -51053, 10, -4 }, { -1053, 10, -4 }, { 13947, 10, -4 }, { 133947, 10, -4 }, { -16053, 10, -4 }, { 13947, 10, -4 }, { -21053, 10, -4 }, { 13947, 10, -4 }, { 23947, 10, -4 }, { -46053, 10, -4 }, { 133947, 10, -4 }, { 133947, 10, -4 }, { -36053, 10, -4 }, { -31053, 10, -4 }, { -31053, 10, -4 }, { -36053, 10, -4 }, { 98947, 10, -4 }, { 98947, 10, -4 }, { -31053, 10, -4 }, { 158947, 10, -4 }, { 128947, 10, -4 }, { 23947, 10, -4 }, { -36053, 10, -4 }, { 8947, 10, -4 }, { 143947, 10, -4 }, { -21053, 10, -4 }, { -46053, 10, -4 }, { -21053, 10, -4 }, { 28947, 10, -4 }, { 143947, 10, -4 }, { 143947, 10, -4 }, { -36053, 10, -4 }, { 23947, 10, -4 }, { -36053, 10, -4 }, { 133947, 10, -4 }, { 148947, 10, -4 }, { -66053, 10, -4 }, { 38947, 10, -4 }, { -16053, 10, -4 }, { 8947, 10, -4 }, { 13947, 10, -4 }, { -46053, 10, -4 }, { 53947, 10, -4 }, { -16053, 10, -4 }, { -31053, 10, -4 }, { -76053, 10, -4 }, { -31053, 10, -4 }, { -31053, 10, -4 }, { 13947, 10, -4 }, { 38947, 10, -4 }, { -1053, 10, -4 }, { -36053, 10, -4 }, { -21053, 10, -4 }, { -6053, 10, -4 }, { -21053, 10, -4 }, { -36053, 10, -4 }, { -51053, 10, -4 }, { 8947, 10, -4 }, { -31053, 10, -4 }, { 23947, 10, -4 }, { -6053, 10, -4 }, { -36053, 10, -4 }, { -21053, 10, -4 }, { -16053, 10, -4 }, { -1053, 10, -4 }, { -1053, 10, -4 }, { -91053, 10, -4 }, { -96053, 10, -4 }, { -6053, 10, -4 }, { 28947, 10, -4 }, { 53947, 10, -4 }, { -1053, 10, -4 }, { -91053, 10, -4 }, { -46053, 10, -4 }, { 38947, 10, -4 }, { 23947, 10, -4 }, { -111053, 10, -4 }, { -121053, 10, -4 }, { -96053, 10, -4 }, { 43947, 10, -4 }, { 28947, 10, -4 }, { 38947, 10, -4 }, { -126053, 10, -4 }, { -136053, 10, -4 }, { -141053, 10, -4 }, { -151053, 10, -4 }, { -156053, 10, -4 }, { -151986, 10, -4 }, { -168077, 10, -4 }, { 120147, 10, -4 }, { 2047, 10, -4 }, { -9153, 10, -4 }, { 107047, 10, -4 }, { 14773, 10, -4 }, { 787, 10, -3 }, { 122047, 10, -4 }, { 147, 10, -4 }, { -14976, 10, -4 }, { -21879, 10, -4 }, { 112747, 10, -4 }, { -12953, 10, -4 }, { 12787, 10, -3 }, { 134773, 10, -4 }, { 8121, 10, -4 }, { 15024, 10, -4 }, { 125147, 10, -4 }, { 5147, 10, -4 }, { -12253, 10, -4 }, { -2213, 10, -3 }, { -15227, 10, -4 }, { -7253, 10, -4 }, { 120147, 10, -4 }, { 12787, 10, -3 }, { 134773, 10, -4 }, { 20847, 10, -4 }, { 112747, 10, -4 }, { 23121, 10, -4 }, { 30024, 10, -4 }, { 107747, 10, -4 }, { 107747, 10, -4 }, { 35847, 10, -4 }, { 135024, 10, -4 }, { 128121, 10, -4 }, { 12787, 10, -3 }, { 134773, 10, -4 }, { 135024, 10, -4 }, { 128121, 10, -4 }, { 104316, 10, -4 }, { 95847, 10, -4 }, { 93578, 10, -4 }, { 93578, 10, -4 }, { 95847, 10, -4 }, { 104316, 10, -4 }, { -12253, 10, -4 }, { 29773, 10, -4 }, { 2287, 10, -3 }, { 98121, 10, -4 }, { 105024, 10, -4 }, { -29976, 10, -4 }, { -36879, 10, -4 }, { -227, 10, -4 }, { -713, 10, -3 }, { 5147, 10, -4 }, { 10847, 10, -4 }, { 125147, 10, -4 }, { 135024, 10, -4 }, { 128121, 10, -4 }, { -26422, 10, -4 }, { -24153, 10, -4 }, { -15684, 10, -4 }, { -15684, 10, -4 }, { -24153, 10, -4 }, { -26422, 10, -4 }, { 110847, 10, -4 }, { 14287, 10, -3 }, { 149773, 10, -4 }, { 107747, 10, -4 }, { 82747, 10, -4 }, { 20847, 10, -4 }, { 22747, 10, -4 }, { 14287, 10, -3 }, { 149773, 10, -4 }, { 8121, 10, -4 }, { 15024, 10, -4 }, { 35847, 10, -4 }, { 23121, 10, -4 }, { 30024, 10, -4 }, { 15147, 10, -4 }, { 104773, 10, -4 }, { 9787, 10, -3 }, { 14287, 10, -3 }, { 149773, 10, -4 }, { 2047, 10, -4 }, { 120147, 10, -4 }, { 89773, 10, -4 }, { 8287, 10, -3 }, { 125147, 10, -4 }, { 38578, 10, -4 }, { 47047, 10, -4 }, { 49316, 10, -4 }, { 49316, 10, -4 }, { 47047, 10, -4 }, { 38578, 10, -4 }, { -3713, 10, -3 }, { -30227, 10, -4 }, { 113121, 10, -4 }, { 120024, 10, -4 }, { 65847, 10, -4 }, { -9153, 10, -4 }, { 100847, 10, -4 }, { 35147, 10, -4 }, { -14976, 10, -4 }, { -21879, 10, -4 }, { 68121, 10, -4 }, { 75024, 10, -4 }, { 17747, 10, -4 }, { 32047, 10, -4 }, { 87047, 10, -4 }, { 150024, 10, -4 }, { 143121, 10, -4 }, { -7253, 10, -4 }, { 2047, 10, -4 }, { -9153, 10, -4 }, { 68121, 10, -4 }, { 75024, 10, -4 }, { 17747, 10, -4 }, { -2213, 10, -3 }, { -15227, 10, -4 }, { 89773, 10, -4 }, { 8287, 10, -3 }, { 98121, 10, -4 }, { 105024, 10, -4 }, { -12253, 10, -4 }, { 14773, 10, -4 }, { 787, 10, -3 }, { 150024, 10, -4 }, { 143121, 10, -4 }, { 5147, 10, -4 }, { 20847, 10, -4 }, { 49316, 10, -4 }, { 47047, 10, -4 }, { 38578, 10, -4 }, { 38578, 10, -4 }, { 47047, 10, -4 }, { 49316, 10, -4 }, { -1053, 10, -4 }, { -7253, 10, -4 }, { -1053, 10, -4 }, { 19316, 10, -4 }, { 17047, 10, -4 }, { 8578, 10, -4 }, { 14773, 10, -4 }, { 787, 10, -3 }, { -12253, 10, -4 }, { 8947, 10, -4 }, { 15147, 10, -4 }, { 8947, 10, -4 }, { 145847, 10, -4 }, { -42953, 10, -4 }, { -14976, 10, -4 }, { -21879, 10, -4 }, { 55847, 10, -4 }, { 5147, 10, -4 }, { 137047, 10, -4 }, { -54153, 10, -4 }, { -17953, 10, -4 }, { -17953, 10, -4 }, { -29976, 10, -4 }, { -36879, 10, -4 }, { 74773, 10, -4 }, { 6787, 10, -3 }, { 83121, 10, -4 }, { 90024, 10, -4 }, { 8121, 10, -4 }, { 15024, 10, -4 }, { -12253, 10, -4 }, { -9153, 10, -4 }, { 132047, 10, -4 }, { 35147, 10, -4 }, { 124197, 10, -4 }, { 124197, 10, -4 }, { 42047, 10, -4 }, { 42047, 10, -4 }, { 42047, 10, -4 }, { 38947, 10, -4 }, { 45147, 10, -4 }, { 38947, 10, -4 }, { 45024, 10, -4 }, { 38121, 10, -4 }, { -49153, 10, -4 }, { -49153, 10, -4 }, { -55803, 10, -4 }, { -55803, 10, -4 }, { 8121, 10, -4 }, { 15024, 10, -4 }, { 138696, 10, -4 }, { 138696, 10, -4 }, { -14976, 10, -4 }, { -21879, 10, -4 }, { 13947, 10, -4 }, { 7747, 10, -4 }, { 13947, 10, -4 }, { -2213, 10, -3 }, { -15227, 10, -4 }, { 162047, 10, -4 }, { 162047, 10, -4 }, { 7747, 10, -4 }, { 29773, 10, -4 }, { 2287, 10, -3 }, { 130847, 10, -4 }, { 130847, 10, -4 }, { -36053, 10, -4 }, { -29853, 10, -4 }, { -36053, 10, -4 }, { -3713, 10, -3 }, { -30227, 10, -4 }, { -34153, 10, -4 }, { -34153, 10, -4 }, { 104773, 10, -4 }, { 9787, 10, -3 }, { -27953, 10, -4 }, { -4153, 10, -4 }, { 162047, 10, -4 }, { 162047, 10, -4 }, { 124197, 10, -4 }, { 124197, 10, -4 }, { 29773, 10, -4 }, { 2287, 10, -3 }, { -64153, 10, -4 }, { -32953, 10, -4 }, { 55847, 10, -4 }, { -15227, 10, -4 }, { -2213, 10, -3 }, { -51422, 10, -4 }, { -42953, 10, -4 }, { -40684, 10, -4 }, { 77747, 10, -4 }, { 87047, 10, -4 }, { 23121, 10, -4 }, { 30024, 10, -4 }, { 147047, 10, -4 }, { 147047, 10, -4 }, { 2747, 10, -4 }, { -29853, 10, -4 }, { 138696, 10, -4 }, { 138696, 10, -4 }, { 25847, 10, -4 }, { -24853, 10, -4 }, { 44773, 10, -4 }, { 3787, 10, -3 }, { -49153, 10, -4 }, { -49153, 10, -4 }, { 85847, 10, -4 }, { 85847, 10, -4 }, { 110147, 10, -4 }, { 100847, 10, -4 }, { 15147, 10, -4 }, { -42953, 10, -4 }, { 170147, 10, -4 }, { 160847, 10, -4 }, { -9853, 10, -4 }, { -34153, 10, -4 }, { -74976, 10, -4 }, { -81879, 10, -4 }, { 155147, 10, -4 }, { 145847, 10, -4 }, { 170147, 10, -4 }, { -49153, 10, -4 }, { -37253, 10, -4 }, { 7747, 10, -4 }, { 20147, 10, -4 }, { 35147, 10, -4 }, { 25847, 10, -4 }, { 24, 10, -4 }, { -6879, 10, -4 }, { -41422, 10, -4 }, { -39153, 10, -4 }, { -30684, 10, -4 }, { -42253, 10, -4 }, { 132047, 10, -4 }, { 122747, 10, -4 }, { -27253, 10, -4 }, { -2953, 10, -4 }, { -17953, 10, -4 }, { -42253, 10, -4 }, { -45684, 10, -4 }, { -54153, 10, -4 }, { -56422, 10, -4 }, { 40847, 10, -4 }, { -77953, 10, -4 }, { 29773, 10, -4 }, { 2287, 10, -3 }, { 162047, 10, -4 }, { -9153, 10, -4 }, { -30227, 10, -4 }, { -3713, 10, -3 }, { 40847, 10, -4 }, { 40847, 10, -4 }, { 12047, 10, -4 }, { -19153, 10, -4 }, { 5147, 10, -4 }, { -57253, 10, -4 }, { -19153, 10, -4 }, { -99153, 10, -4 }, { 55847, 10, -4 }, { -2953, 10, -4 }, { 50147, 10, -4 }, { 40847, 10, -4 }, { 3696, 10, -4 }, { 3696, 10, -4 }, { -86304, 10, -4 }, { -86304, 10, -4 }, { 50147, 10, -4 }, { -12253, 10, -4 }, { -109153, 10, -4 }, { -42253, 10, -4 }, { 42047, 10, -4 }, { 17747, 10, -4 }, { -127253, 10, -4 }, { 65147, 10, -4 }, { 55847, 10, -4 }, { 50147, 10, -4 }, { 25847, 10, -4 }, { 65147, 10, -4 }, { -2953, 10, -4 }, { -12713, 10, -3 }, { -120227, 10, -4 }, { -122953, 10, -4 }, { -57253, 10, -4 }, { -144153, 10, -4 }, { -94153, 10, -4 }, { -156879, 10, -4 }, { -149976, 10, -4 }, { 50147, 10, -4 }, { -139153, 10, -4 }, { -139153, 10, -4 }, { -129853, 10, -4 }, { -170147, 10, -4 }, { -145921, 10, -4 }, { -173741, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic }, aid1 { 116, 116, 117, 117, 118, 119, 120, 123, 124, 126, 133, 134, 137, 139, 159, 161, 162, 163, 174, 175, 181, 182, 183, 183, 188, 190, 191, 192, 202, 206, 206, 213, 217, 219, 220, 221, 227, 239, 242, 243, 245, 246, 250, 259, 259, 261, 262, 265, 270, 270, 271, 273, 275, 276, 279, 280, 284, 285, 286, 287, 292, 295, 296, 299, 301, 301, 306, 307, 309, 311, 312, 316, 318 }, aid2 { 318, 320, 319, 320, 55, 57, 56, 59, 61, 58, 60, 63, 62, 64, 66, 69, 67, 70, 71, 65, 75, 72, 220, 221, 68, 77, 73, 76, 79, 242, 243, 247, 78, 86, 245, 246, 84, 90, 261, 262, 254, 254, 87, 275, 276, 267, 267, 92, 284, 285, 99, 37, 286, 287, 101, 106, 295, 296, 290, 290, 107, 300, 300, 111, 306, 307, 311, 312, 114, 313, 313, 115, 319 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 106, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 67 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 72 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 163 }, { 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 "2021.10.14" }, value binary '00000371F07FFE004000000000000000000000000001600000003060 C183000000000001D400001E04100800000D3CE5DE06BF9E96C99208A80335F77C0002802DB132 B009D981BE78888A7E3EE2D9339470002EF613D8D827BFCBA08E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3S)-4-[[2-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S )-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-4-ami no-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-2-[[( 1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S) -2-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S) -3-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-oxo-propyl]carbamoyl ]pentyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-o xo-butyl]carbamoyl]pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carba moyl]-4-guanidino-butyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-3-methy l-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl -2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-ox o-ethyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-2-methyl-propyl]amino]-1- methyl-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-4-oxo-butyl]c arbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-hydroxyphenyl)methyl ]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethy l]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-ox o-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino ]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-3-[ [(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoy l]amino]-4-oxo-butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S )-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-ami no-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[( 2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S) -1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S) -4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino ]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-o xopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-h ydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino ]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3- methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]- 4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1 -oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1 -oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2 -yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3- (4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]a mino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]a mino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hy droxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxope ntan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5- yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3S)-4-[[2-[[(2S,3S)-1-[[(2S)- 1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[ (2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6- amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)- 1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S )-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2 S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[ (2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dio xobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-c arbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan- 2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-ox opentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopen tan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxop ropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopr opan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxob utan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amin o]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxop entan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamid o-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl )-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopro pan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]ami no]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2< I>S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoy l]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S )-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-ami no-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[( 2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S) -1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S) -4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino ]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-o xopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-h ydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino ]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3- methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]- 4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1 -oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1 -oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan -2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]- 3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl ]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl ]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3- hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxo pentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol- 5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S )-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-5-az anyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-1 -[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-azanyl-1-[[(2S)-1-[ [(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl- 1-[[(2S)-4-azanyl-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1 ,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-met hyl-1-oxidanylidene-butan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan -2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-hexan-2- yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-carbamimida mido-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-2-ox idanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl- 1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidany lidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hyd roxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amin o]-1-oxidanylidene-hexan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino ]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2- yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl] amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl )-1-oxidanylidene-propan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan- 2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)- 1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amin o]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylide ne-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-ox idanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-[[(2S)-2-[[(2S)- 2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-ox idanylidene-butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3S)-4-[[2-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S )-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-4-ami no-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-2-[[( 1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S) -2-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S) -3-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-keto-propyl]carbamoy l]pentyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4- keto-butyl]carbamoyl]pentyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl] -4-guanidino-butyl]carbamoyl]pentyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-bu tyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-me thyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]c arbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-me thyl-ethyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-4-keto-butyl]carbamoyl]p entyl]carbamoyl]-4-guanidino-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]car bamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybe nzyl)-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(carboxymethyl)-2-k eto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]- 2-methyl-butyl]amino]-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imid azol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C203H331N63O53S/c1-18-109(12)162(262-156(279)99-2 30-170(290)147(95-157(280)281)255-193(313)149(100-267)259-168(288)124(211)93-1 19-97-224-103-231-119)198(318)257-145(88-114-40-20-19-21-41-114)191(311)266-16 3(113(16)270)199(319)258-148(96-158(282)283)190(310)261-151(102-269)194(314)25 3-144(92-118-59-67-123(274)68-60-118)188(308)260-150(101-268)192(312)243-134(5 1-38-83-227-202(220)221)180(300)251-142(90-116-55-63-121(272)64-56-116)186(306 )242-132(49-36-81-225-200(216)217)176(296)237-127(44-24-31-76-206)173(293)245- 137(70-72-153(213)276)182(302)246-138(73-85-320-17)171(291)233-112(15)167(287) 263-159(106(6)7)195(315)247-130(47-27-34-79-209)175(295)238-129(46-26-33-78-20 8)177(297)252-143(91-117-57-65-122(273)66-58-117)187(307)249-140(87-105(4)5)18 4(304)234-110(13)165(285)232-111(14)166(286)264-160(107(8)9)197(317)256-139(86 -104(2)3)169(289)229-98-155(278)235-126(43-23-30-75-205)172(292)239-133(50-37- 82-226-201(218)219)179(299)250-141(89-115-53-61-120(271)62-54-115)185(305)241- 128(45-25-32-77-207)174(294)244-136(69-71-152(212)275)181(301)240-135(52-39-84 -228-203(222)223)183(303)265-161(108(10)11)196(316)248-131(48-28-35-80-210)178 (298)254-146(94-154(214)277)189(309)236-125(164(215)284)42-22-29-74-204/h19-21 ,40-41,53-68,97,103-113,124-151,159-163,267-274H,18,22-39,42-52,69-96,98-102,2 04-211H2,1-17H3,(H2,212,275)(H2,213,276)(H2,214,277)(H2,215,284)(H,224,231)(H, 229,289)(H,230,290)(H,232,285)(H,233,291)(H,234,304)(H,235,278)(H,236,309)(H,2 37,296)(H,238,295)(H,239,292)(H,240,301)(H,241,305)(H,242,306)(H,243,312)(H,24 4,294)(H,245,293)(H,246,302)(H,247,315)(H,248,316)(H,249,307)(H,250,299)(H,251 ,300)(H,252,297)(H,253,314)(H,254,298)(H,255,313)(H,256,317)(H,257,318)(H,258, 319)(H,259,288)(H,260,308)(H,261,310)(H,262,279)(H,263,287)(H,264,286)(H,265,3 03)(H,266,311)(H,280,281)(H,282,283)(H4,216,217,225)(H4,218,219,226)(H4,220,22 1,227)(H4,222,223,228)/t109-,110-,111-,112-,113+,124-,125-,126-,127-,128-,129- ,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,14 5-,146-,147-,148-,149-,150-,151-,159-,160-,161-,162-,163-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UFTCZKMBJOPXDM-XXFCQBPRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -166, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4533.4930035" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C203H331N63O53S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4534" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O )C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3= CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(= O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O) NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCC N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C( =O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(= O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C @@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(= O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H] (CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[ C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]( CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H] (C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C (=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@ @H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O )N[C@@H](CCCCN)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC 6=CN=CN6)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 2, 10, 3 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4531.4862938" } }, count { heavy-atom 320, atom-chiral 38, atom-chiral-def 38, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }