PC-Compounds ::= { { id { id cid 16129682 }, 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 }, element { s, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 45, 46, 47, 47, 48, 49, 50, 51, 52, 52, 53, 54, 54, 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, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 114, 115, 115, 115, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 126, 126, 126, 127, 127, 127, 128, 128, 128, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 147, 147, 147, 148, 148, 148, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 155, 155, 155, 156, 156, 156, 158, 158, 158, 159, 159, 159, 160, 160, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 167, 167, 167, 168, 169, 169, 169, 170, 171, 171, 171, 172, 172, 172, 173, 173, 173, 176, 176, 176, 177, 177, 177, 178, 178, 178, 179, 179, 179, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 184, 184, 184, 185, 185, 185, 186, 186, 187, 188, 188, 190, 190, 190, 192, 192, 192, 194, 194, 195, 195, 195, 196, 196, 196, 197, 198, 198, 200, 200, 200, 201, 201, 202, 202, 202, 204, 204, 204, 207, 207, 207, 208, 208, 210, 210, 210, 214, 214, 214, 215, 215, 215, 216, 216, 216, 217, 217, 217, 218, 218, 218, 219, 219, 219, 221, 221, 221, 222, 222, 222, 223, 223, 223, 224, 224, 224, 225, 225, 225, 227, 227, 227, 228, 228, 228, 229, 229, 229, 230, 230, 230, 231, 233, 233, 233, 234, 234, 234, 235, 235, 235, 236, 236, 236, 238, 238, 238, 240, 240, 240, 241, 241, 241, 242, 245, 245, 245, 246, 246, 246, 247, 247, 249, 249, 249, 251, 251, 251, 252, 252, 252, 254, 254, 254, 256, 257, 257, 257, 258, 258, 260, 260, 260, 261, 262, 262, 262, 263, 263, 263, 264, 264, 264, 265, 265, 268, 269, 270, 270, 271, 271, 271, 272, 272, 273, 276, 277, 278, 278, 278, 279, 279, 279, 281, 282, 282, 282, 284, 284, 285, 285, 286, 286, 287, 287, 288, 288, 289 }, aid2 { 198, 257, 247, 279, 123, 124, 125, 129, 134, 135, 142, 149, 154, 157, 161, 162, 174, 175, 187, 189, 191, 193, 203, 491, 199, 208, 497, 209, 504, 203, 206, 209, 211, 212, 213, 220, 226, 537, 226, 232, 237, 250, 551, 239, 242, 243, 244, 248, 250, 253, 259, 265, 563, 266, 270, 568, 267, 274, 275, 280, 283, 577, 283, 112, 123, 309, 110, 124, 310, 109, 134, 312, 113, 125, 315, 118, 129, 320, 116, 157, 329, 133, 135, 342, 122, 154, 345, 136, 149, 353, 142, 151, 362, 143, 162, 368, 147, 175, 381, 161, 171, 389, 150, 187, 390, 168, 170, 395, 153, 205, 402, 174, 184, 413, 169, 193, 414, 163, 418, 419, 166, 421, 422, 189, 195, 431, 192, 199, 436, 188, 211, 438, 190, 220, 444, 191, 456, 457, 201, 255, 463, 213, 218, 462, 212, 223, 467, 204, 242, 468, 205, 478, 479, 222, 232, 481, 206, 484, 485, 214, 248, 486, 219, 239, 487, 205, 493, 237, 238, 507, 233, 253, 510, 241, 259, 524, 236, 267, 525, 231, 269, 243, 264, 528, 244, 262, 529, 256, 269, 538, 255, 547, 548, 258, 549, 550, 261, 277, 255, 553, 266, 554, 555, 273, 277, 556, 268, 281, 274, 278, 557, 276, 281, 564, 272, 566, 567, 275, 571, 572, 280, 573, 574, 111, 123, 290, 117, 125, 291, 115, 292, 293, 120, 124, 294, 119, 129, 295, 116, 130, 138, 296, 139, 140, 297, 135, 298, 127, 299, 300, 121, 142, 301, 128, 302, 303, 132, 304, 305, 126, 306, 307, 131, 134, 308, 155, 156, 311, 141, 313, 314, 144, 316, 317, 159, 318, 319, 146, 321, 322, 153, 323, 324, 148, 149, 325, 137, 161, 326, 145, 327, 328, 330, 331, 332, 333, 334, 335, 336, 337, 338, 163, 339, 340, 154, 158, 341, 166, 343, 344, 172, 173, 346, 160, 168, 152, 162, 347, 167, 348, 349, 157, 165, 350, 164, 174, 351, 178, 179, 352, 354, 355, 356, 357, 358, 359, 360, 361, 177, 363, 364, 365, 366, 367, 170, 183, 369, 370, 180, 371, 372, 181, 373, 374, 375, 376, 191, 377, 378, 379, 175, 176, 380, 186, 182, 189, 382, 383, 384, 385, 386, 387, 388, 185, 391, 392, 203, 393, 394, 396, 397, 398, 399, 400, 401, 206, 403, 404, 209, 405, 406, 198, 407, 408, 194, 409, 199, 200, 410, 201, 411, 412, 197, 415, 188, 208, 416, 193, 202, 417, 196, 212, 420, 197, 423, 210, 213, 424, 215, 216, 425, 426, 427, 428, 226, 429, 430, 432, 433, 217, 434, 435, 207, 211, 437, 227, 228, 439, 440, 441, 231, 442, 443, 220, 230, 445, 446, 447, 448, 449, 450, 451, 250, 452, 453, 232, 234, 454, 221, 237, 455, 224, 458, 459, 225, 243, 460, 235, 244, 461, 245, 246, 464, 229, 465, 466, 469, 470, 471, 472, 473, 474, 251, 252, 475, 247, 476, 477, 256, 239, 249, 480, 266, 482, 483, 261, 488, 489, 240, 253, 490, 259, 260, 492, 254, 494, 495, 248, 265, 496, 258, 498, 499, 500, 501, 502, 503, 505, 506, 268, 508, 509, 511, 512, 513, 514, 515, 516, 263, 517, 518, 519, 520, 521, 522, 270, 523, 275, 526, 527, 273, 271, 274, 530, 272, 531, 532, 267, 533, 534, 535, 536, 276, 539, 540, 541, 280, 542, 543, 544, 545, 546, 552, 558, 282, 283, 559, 560, 561, 562, 565, 284, 569, 570, 285, 286, 287, 575, 288, 576, 289, 578, 289, 579, 580 }, order { single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, single, single, single, single, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, double, double, double, double, double, single, single, double, single, single, double, double, double, 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, double, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 109, above 56, top 111, bottom 123, below 290, parity any, type tetrahedral }, tetrahedral { center 110, above 55, top 117, bottom 125, below 291, parity any, type tetrahedral }, tetrahedral { center 112, above 54, top 120, bottom 124, below 294, parity any, type tetrahedral }, tetrahedral { center 113, above 57, top 119, bottom 129, below 295, parity any, type tetrahedral }, tetrahedral { center 114, above 116, top 130, bottom 138, below 296, parity any, type tetrahedral }, tetrahedral { center 116, above 59, top 114, bottom 135, below 298, parity any, type tetrahedral }, tetrahedral { center 118, above 58, top 121, bottom 142, below 301, parity any, type tetrahedral }, tetrahedral { center 122, above 61, top 131, bottom 134, below 308, parity any, type tetrahedral }, tetrahedral { center 133, above 60, top 148, bottom 149, below 325, parity any, type tetrahedral }, tetrahedral { center 136, above 62, top 137, bottom 161, below 326, parity any, type tetrahedral }, tetrahedral { center 143, above 64, top 154, bottom 158, below 341, parity any, type tetrahedral }, tetrahedral { center 147, above 65, top 152, bottom 162, below 347, parity any, type tetrahedral }, tetrahedral { center 150, above 67, top 157, bottom 165, below 350, parity any, type tetrahedral }, tetrahedral { center 151, above 63, top 164, bottom 174, below 351, parity any, type tetrahedral }, tetrahedral { center 169, above 71, top 175, bottom 176, below 380, parity any, type tetrahedral }, tetrahedral { center 171, above 66, top 182, bottom 189, below 382, parity any, type tetrahedral }, tetrahedral { center 184, above 70, top 199, bottom 200, below 410, parity any, type tetrahedral }, tetrahedral { center 188, above 76, top 187, bottom 208, below 416, parity any, type tetrahedral }, tetrahedral { center 190, above 77, top 193, bottom 202, below 417, parity any, type tetrahedral }, tetrahedral { center 192, above 75, top 196, bottom 212, below 420, parity any, type tetrahedral }, tetrahedral { center 195, above 74, top 210, bottom 213, below 424, parity any, type tetrahedral }, tetrahedral { center 204, above 82, top 207, bottom 211, below 437, parity any, type tetrahedral }, tetrahedral { center 214, above 86, top 220, bottom 230, below 445, parity any, type tetrahedral }, tetrahedral { center 218, above 80, top 232, bottom 234, below 454, parity any, type tetrahedral }, tetrahedral { center 219, above 87, top 221, bottom 237, below 455, parity any, type tetrahedral }, tetrahedral { center 222, above 84, top 225, bottom 243, below 460, parity any, type tetrahedral }, tetrahedral { center 223, above 81, top 235, bottom 244, below 461, parity any, type tetrahedral }, tetrahedral { center 233, above 90, top 239, bottom 249, below 480, parity any, type tetrahedral }, tetrahedral { center 236, above 92, top 240, bottom 253, below 490, parity any, type tetrahedral }, tetrahedral { center 238, above 89, top 259, bottom 260, below 492, parity any, type tetrahedral }, tetrahedral { center 241, above 91, top 248, bottom 265, below 496, parity any, type tetrahedral }, tetrahedral { center 258, above 98, top 242, bottom 270, below 523, parity any, type tetrahedral }, tetrahedral { center 262, above 95, top 271, bottom 274, below 530, parity any, type tetrahedral }, tetrahedral { center 278, above 104, top 282, bottom 283, below 559, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580 }, conformers { { x { { 281865, 10, -4 }, { 94596, 10, -4 }, { 258519, 10, -4 }, { 28584, 10, -3 }, { 255885, 10, -4 }, { 228564, 10, -4 }, { 231199, 10, -4 }, { 231199, 10, -4 }, { 201244, 10, -4 }, { 258519, 10, -4 }, { 203878, 10, -4 }, { 203878, 10, -4 }, { 28584, 10, -3 }, { 176558, 10, -4 }, { 173923, 10, -4 }, { 149237, 10, -4 }, { 176558, 10, -4 }, { 255885, 10, -4 }, { 249859, 10, -4 }, { 121917, 10, -4 }, { 212538, 10, -4 }, { 146603, 10, -4 }, { 176558, 10, -4 }, { 195218, 10, -4 }, { 195218, 10, -4 }, { 165263, 10, -4 }, { 212538, 10, -4 }, { 149237, 10, -4 }, { 119282, 10, -4 }, { 228564, 10, -4 }, { 94596, 10, -4 }, { 146603, 10, -4 }, { 137942, 10, -4 }, { 201244, 10, -4 }, { 64641, 10, -4 }, { 113256, 10, -4 }, { 91962, 10, -4 }, { 121917, 10, -4 }, { 173923, 10, -4 }, { 91962, 10, -4 }, { 67276, 10, -4 }, { 130577, 10, -4 }, { 119282, 10, -4 }, { 3732, 10, -3 }, { 49955, 10, -4 }, { 192583, 10, -4 }, { 104596, 10, -4 }, { 146603, 10, -4 }, { 64641, 10, -4 }, { 2866, 10, -3 }, { 55981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 268519, 10, -4 }, { 273205, 10, -4 }, { 241199, 10, -4 }, { 245885, 10, -4 }, { 218564, 10, -4 }, { 213878, 10, -4 }, { 241199, 10, -4 }, { 213878, 10, -4 }, { 268519, 10, -4 }, { 191244, 10, -4 }, { 186558, 10, -4 }, { 159237, 10, -4 }, { 273205, 10, -4 }, { 186558, 10, -4 }, { 239518, 10, -4 }, { 2945, 10, -2 }, { 163923, 10, -4 }, { 131917, 10, -4 }, { 281865, 10, -4 }, { 263205, 10, -4 }, { 245885, 10, -4 }, { 136603, 10, -4 }, { 159237, 10, -4 }, { 104596, 10, -4 }, { 267179, 10, -4 }, { 140577, 10, -4 }, { 218564, 10, -4 }, { 109282, 10, -4 }, { 131917, 10, -4 }, { 31182, 10, -3 }, { 191244, 10, -4 }, { 182583, 10, -4 }, { 77276, 10, -4 }, { 81962, 10, -4 }, { 30316, 10, -3 }, { 54641, 10, -4 }, { 109282, 10, -4 }, { 49955, 10, -4 }, { 136603, 10, -4 }, { 227519, 10, -4 }, { 163923, 10, -4 }, { 81962, 10, -4 }, { 212737, 10, -4 }, { 149237, 10, -4 }, { 104596, 10, -4 }, { 82826, 10, -4 }, { 131917, 10, -4 }, { 201244, 10, -4 }, { 81135, 10, -4 }, { 90916, 10, -4 }, { 54641, 10, -4 }, { 76135, 10, -4 }, { 101962, 10, -4 }, { 3732, 10, -3 }, { 64641, 10, -4 }, { 249859, 10, -4 }, { 264545, 10, -4 }, { 249859, 10, -4 }, { 277179, 10, -4 }, { 237224, 10, -4 }, { 222538, 10, -4 }, { 258519, 10, -4 }, { 222538, 10, -4 }, { 264545, 10, -4 }, { 209904, 10, -4 }, { 237224, 10, -4 }, { 277179, 10, -4 }, { 209904, 10, -4 }, { 222538, 10, -4 }, { 258519, 10, -4 }, { 28584, 10, -3 }, { 255885, 10, -4 }, { 201244, 10, -4 }, { 273205, 10, -4 }, { 245885, 10, -4 }, { 228564, 10, -4 }, { 231199, 10, -4 }, { 222538, 10, -4 }, { 28584, 10, -3 }, { 249859, 10, -4 }, { 231199, 10, -4 }, { 231199, 10, -4 }, { 277179, 10, -4 }, { 277179, 10, -4 }, { 213878, 10, -4 }, { 258519, 10, -4 }, { 267179, 10, -4 }, { 273205, 10, -4 }, { 201244, 10, -4 }, { 195218, 10, -4 }, { 245885, 10, -4 }, { 28584, 10, -3 }, { 227538, 10, -4 }, { 167897, 10, -4 }, { 249859, 10, -4 }, { 258519, 10, -4 }, { 195218, 10, -4 }, { 182583, 10, -4 }, { 167897, 10, -4 }, { 28584, 10, -3 }, { 203878, 10, -4 }, { 201244, 10, -4 }, { 192583, 10, -4 }, { 203878, 10, -4 }, { 195218, 10, -4 }, { 231199, 10, -4 }, { 223487, 10, -4 }, { 28584, 10, -3 }, { 176558, 10, -4 }, { 281865, 10, -4 }, { 182583, 10, -4 }, { 195218, 10, -4 }, { 254545, 10, -4 }, { 258519, 10, -4 }, { 237426, 10, -4 }, { 140577, 10, -4 }, { 23093, 10, -3 }, { 264545, 10, -4 }, { 2945, 10, -2 }, { 28584, 10, -3 }, { 173923, 10, -4 }, { 149237, 10, -4 }, { 140577, 10, -4 }, { 203878, 10, -4 }, { 176558, 10, -4 }, { 159237, 10, -4 }, { 173923, 10, -4 }, { 203878, 10, -4 }, { 264545, 10, -4 }, { 213982, 10, -4 }, { 155263, 10, -4 }, { 149237, 10, -4 }, { 228868, 10, -4 }, { 176558, 10, -4 }, { 167897, 10, -4 }, { 255885, 10, -4 }, { 113256, 10, -4 }, { 258519, 10, -4 }, { 127942, 10, -4 }, { 121917, 10, -4 }, { 21192, 10, -3 }, { 237224, 10, -4 }, { 127942, 10, -4 }, { 219363, 10, -4 }, { 273205, 10, -4 }, { 146603, 10, -4 }, { 155263, 10, -4 }, { 149237, 10, -4 }, { 113256, 10, -4 }, { 203878, 10, -4 }, { 140577, 10, -4 }, { 30316, 10, -3 }, { 173923, 10, -4 }, { 140577, 10, -4 }, { 167897, 10, -4 }, { 203878, 10, -4 }, { 237224, 10, -4 }, { 149237, 10, -4 }, { 119282, 10, -4 }, { 228564, 10, -4 }, { 85936, 10, -4 }, { 119282, 10, -4 }, { 136603, 10, -4 }, { 121917, 10, -4 }, { 209904, 10, -4 }, { 73301, 10, -4 }, { 94596, 10, -4 }, { 73301, 10, -4 }, { 182583, 10, -4 }, { 100622, 10, -4 }, { 64641, 10, -4 }, { 182583, 10, -4 }, { 146603, 10, -4 }, { 149237, 10, -4 }, { 131917, 10, -4 }, { 173923, 10, -4 }, { 85936, 10, -4 }, { 228564, 10, -4 }, { 201244, 10, -4 }, { 100622, 10, -4 }, { 209904, 10, -4 }, { 100622, 10, -4 }, { 127942, 10, -4 }, { 64641, 10, -4 }, { 45981, 10, -4 }, { 91962, 10, -4 }, { 127942, 10, -4 }, { 58615, 10, -4 }, { 121917, 10, -4 }, { 173923, 10, -4 }, { 91962, 10, -4 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 94596, 10, -4 }, { 67276, 10, -4 }, { 100622, 10, -4 }, { 121917, 10, -4 }, { 173923, 10, -4 }, { 165263, 10, -4 }, { 119282, 10, -4 }, { 119282, 10, -4 }, { 140577, 10, -4 }, { 219429, 10, -4 }, { 290526, 10, -4 }, { 113256, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 91962, 10, -4 }, { 73301, 10, -4 }, { 119282, 10, -4 }, { 155263, 10, -4 }, { 58615, 10, -4 }, { 201244, 10, -4 }, { 146603, 10, -4 }, { 91962, 10, -4 }, { 217737, 10, -4 }, { 113256, 10, -4 }, { 73301, 10, -4 }, { 110622, 10, -4 }, { 90916, 10, -4 }, { 64641, 10, -4 }, { 3732, 10, -3 }, { 82826, 10, -4 }, { 76135, 10, -4 }, { 45981, 10, -4 }, { 103256, 10, -4 }, { 64641, 10, -4 }, { 81135, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 24449, 10, -3 }, { 269914, 10, -4 }, { 243753, 10, -4 }, { 247738, 10, -4 }, { 27181, 10, -3 }, { 242594, 10, -4 }, { 217169, 10, -4 }, { 263888, 10, -4 }, { 227908, 10, -4 }, { 262424, 10, -4 }, { 258439, 10, -4 }, { 215273, 10, -4 }, { 231118, 10, -4 }, { 235104, 10, -4 }, { 275059, 10, -4 }, { 271074, 10, -4 }, { 21601, 10, -3 }, { 212024, 10, -4 }, { 217169, 10, -4 }, { 273888, 10, -4 }, { 278574, 10, -4 }, { 206613, 10, -4 }, { 246568, 10, -4 }, { 275326, 10, -4 }, { 279311, 10, -4 }, { 251254, 10, -4 }, { 25199, 10, -3 }, { 248005, 10, -4 }, { 233319, 10, -4 }, { 237304, 10, -4 }, { 223933, 10, -4 }, { 218553, 10, -4 }, { 228527, 10, -4 }, { 28796, 10, -3 }, { 291945, 10, -4 }, { 24449, 10, -3 }, { 27181, 10, -3 }, { 275059, 10, -4 }, { 271074, 10, -4 }, { 219247, 10, -4 }, { 216978, 10, -4 }, { 208509, 10, -4 }, { 210778, 10, -4 }, { 252319, 10, -4 }, { 258519, 10, -4 }, { 264719, 10, -4 }, { 270279, 10, -4 }, { 272549, 10, -4 }, { 264079, 10, -4 }, { 271084, 10, -4 }, { 267099, 10, -4 }, { 189849, 10, -4 }, { 246568, 10, -4 }, { 239779, 10, -4 }, { 243764, 10, -4 }, { 219247, 10, -4 }, { 28584, 10, -3 }, { 162528, 10, -4 }, { 243753, 10, -4 }, { 247738, 10, -4 }, { 189849, 10, -4 }, { 187953, 10, -4 }, { 162528, 10, -4 }, { 273888, 10, -4 }, { 283719, 10, -4 }, { 279734, 10, -4 }, { 207444, 10, -4 }, { 201243, 10, -4 }, { 195044, 10, -4 }, { 189483, 10, -4 }, { 187214, 10, -4 }, { 195683, 10, -4 }, { 196613, 10, -4 }, { 189112, 10, -4 }, { 193097, 10, -4 }, { 237399, 10, -4 }, { 231199, 10, -4 }, { 224999, 10, -4 }, { 191927, 10, -4 }, { 283986, 10, -4 }, { 287971, 10, -4 }, { 184704, 10, -4 }, { 188689, 10, -4 }, { 189112, 10, -4 }, { 193097, 10, -4 }, { 25056, 10, -3 }, { 25853, 10, -3 }, { 264625, 10, -4 }, { 26064, 10, -3 }, { 241566, 10, -4 }, { 135208, 10, -4 }, { 164606, 10, -4 }, { 269914, 10, -4 }, { 2914, 10, -2 }, { 299869, 10, -4 }, { 2976, 10, -2 }, { 29204, 10, -3 }, { 28584, 10, -3 }, { 27964, 10, -3 }, { 278574, 10, -4 }, { 191927, 10, -4 }, { 134471, 10, -4 }, { 138456, 10, -4 }, { 209984, 10, -4 }, { 205999, 10, -4 }, { 24519, 10, -3 }, { 179658, 10, -4 }, { 181927, 10, -4 }, { 173458, 10, -4 }, { 162337, 10, -4 }, { 153868, 10, -4 }, { 156137, 10, -4 }, { 2945, 10, -2 }, { 171803, 10, -4 }, { 167817, 10, -4 }, { 209984, 10, -4 }, { 205999, 10, -4 }, { 262424, 10, -4 }, { 258439, 10, -4 }, { 209367, 10, -4 }, { 155263, 10, -4 }, { 155343, 10, -4 }, { 151358, 10, -4 }, { 169292, 10, -4 }, { 137286, 10, -4 }, { 233483, 10, -4 }, { 162528, 10, -4 }, { 107887, 10, -4 }, { 287235, 10, -4 }, { 276496, 10, -4 }, { 133312, 10, -4 }, { 268574, 10, -4 }, { 263205, 10, -4 }, { 206027, 10, -4 }, { 242594, 10, -4 }, { 127942, 10, -4 }, { 218084, 10, -4 }, { 27719, 10, -3 }, { 26922, 10, -3 }, { 161369, 10, -4 }, { 157383, 10, -4 }, { 251254, 10, -4 }, { 151358, 10, -4 }, { 155343, 10, -4 }, { 111136, 10, -4 }, { 107151, 10, -4 }, { 141972, 10, -4 }, { 135208, 10, -4 }, { 164606, 10, -4 }, { 140577, 10, -4 }, { 165777, 10, -4 }, { 161792, 10, -4 }, { 239345, 10, -4 }, { 24333, 10, -3 }, { 109965, 10, -4 }, { 80566, 10, -4 }, { 116182, 10, -4 }, { 113913, 10, -4 }, { 122382, 10, -4 }, { 133503, 10, -4 }, { 141972, 10, -4 }, { 139703, 10, -4 }, { 124037, 10, -4 }, { 128022, 10, -4 }, { 209904, 10, -4 }, { 78671, 10, -4 }, { 267179, 10, -4 }, { 272549, 10, -4 }, { 75422, 10, -4 }, { 79407, 10, -4 }, { 187953, 10, -4 }, { 105991, 10, -4 }, { 223933, 10, -4 }, { 135208, 10, -4 }, { 64641, 10, -4 }, { 184704, 10, -4 }, { 188689, 10, -4 }, { 114651, 10, -4 }, { 137286, 10, -4 }, { 146137, 10, -4 }, { 154606, 10, -4 }, { 152337, 10, -4 }, { 128817, 10, -4 }, { 126547, 10, -4 }, { 135017, 10, -4 }, { 168554, 10, -4 }, { 7983, 10, -3 }, { 83815, 10, -4 }, { 31719, 10, -3 }, { 31182, 10, -3 }, { 105991, 10, -4 }, { 196613, 10, -4 }, { 21601, 10, -3 }, { 212024, 10, -4 }, { 187953, 10, -4 }, { 182583, 10, -4 }, { 82645, 10, -4 }, { 87331, 10, -4 }, { 106728, 10, -4 }, { 102742, 10, -4 }, { 133312, 10, -4 }, { 217908, 10, -4 }, { 5135, 10, -3 }, { 308529, 10, -4 }, { 130063, 10, -4 }, { 134048, 10, -4 }, { 53246, 10, -4 }, { 176558, 10, -4 }, { 58441, 10, -4 }, { 64641, 10, -4 }, { 70841, 10, -4 }, { 59081, 10, -4 }, { 50611, 10, -4 }, { 52881, 10, -4 }, { 195218, 10, -4 }, { 100702, 10, -4 }, { 96717, 10, -4 }, { 6001, 10, -3 }, { 106728, 10, -4 }, { 102742, 10, -4 }, { 114651, 10, -4 }, { 167723, 10, -4 }, { 173923, 10, -4 }, { 180123, 10, -4 }, { 168363, 10, -4 }, { 159893, 10, -4 }, { 162163, 10, -4 }, { 117161, 10, -4 }, { 113176, 10, -4 }, { 21814, 10, -3 }, { 293626, 10, -4 }, { 295895, 10, -4 }, { 287426, 10, -4 }, { 113256, 10, -4 }, { 55324, 10, -4 }, { 141972, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 169292, 10, -4 }, { 87331, 10, -4 }, { 78671, 10, -4 }, { 121403, 10, -4 }, { 125388, 10, -4 }, { 159248, 10, -4 }, { 151277, 10, -4 }, { 64721, 10, -4 }, { 60736, 10, -4 }, { 151972, 10, -4 }, { 206571, 10, -4 }, { 215216, 10, -4 }, { 119362, 10, -4 }, { 115377, 10, -4 }, { 75422, 10, -4 }, { 79407, 10, -4 }, { 106636, 10, -4 }, { 114607, 10, -4 }, { 95524, 10, -4 }, { 154606, 10, -4 }, { 149237, 10, -4 }, { 104596, 10, -4 }, { 109965, 10, -4 }, { 107887, 10, -4 }, { 81537, 10, -4 }, { 126547, 10, -4 }, { 195874, 10, -4 }, { 206613, 10, -4 }, { 78613, 10, -4 }, { 6001, 10, -3 }, { 69969, 10, -4 }, { 5135, 10, -3 }, { 100156, 10, -4 }, { 108626, 10, -4 }, { 106356, 10, -4 }, { 44586, 10, -4 }, { 69969, 10, -4 }, { 78613, 10, -4 }, { 96592, 10, -4 }, { 101962, 10, -4 }, { 99227, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 59272, 10, -4 }, { 7001, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -2595, 10, -3 }, { 405, 10, -3 }, { 4405, 10, -3 }, { 1905, 10, -3 }, { 8905, 10, -3 }, { 11405, 10, -3 }, { 1905, 10, -3 }, { -12095, 10, -3 }, { 8905, 10, -3 }, { -9595, 10, -3 }, { 4405, 10, -3 }, { -9595, 10, -3 }, { -12095, 10, -3 }, { 1905, 10, -3 }, { 11405, 10, -3 }, { 4405, 10, -3 }, { -12095, 10, -3 }, { -5095, 10, -3 }, { -14095, 10, -3 }, { 1905, 10, -3 }, { -95, 10, -3 }, { 8905, 10, -3 }, { -9095, 10, -3 }, { -14095, 10, -3 }, { -95, 10, -3 }, { 6905, 10, -3 }, { -14095, 10, -3 }, { -9595, 10, -3 }, { 11405, 10, -3 }, { -2595, 10, -3 }, { 4405, 10, -3 }, { 12905, 10, -3 }, { 11405, 10, -3 }, { -5095, 10, -3 }, { -2595, 10, -3 }, { 6405, 10, -3 }, { -5095, 10, -3 }, { -12095, 10, -3 }, { -2595, 10, -3 }, { 8905, 10, -3 }, { 1905, 10, -3 }, { 6405, 10, -3 }, { -2595, 10, -3 }, { -5095, 10, -3 }, { 4905, 10, -3 }, { -2595, 10, -3 }, { -9095, 10, -3 }, { -5095, 10, -3 }, { 11405, 10, -3 }, { -2595, 10, -3 }, { 8905, 10, -3 }, { 10405, 10, -3 }, { 8905, 10, -3 }, { 2905, 10, -3 }, { 9905, 10, -3 }, { 3405, 10, -3 }, { 10405, 10, -3 }, { 9905, 10, -3 }, { -11095, 10, -3 }, { -10595, 10, -3 }, { 2905, 10, -3 }, { -11095, 10, -3 }, { 10405, 10, -3 }, { 3405, 10, -3 }, { 2905, 10, -3 }, { -4095, 10, -3 }, { -10595, 10, -3 }, { 63459, 10, -4 }, { 6405, 10, -3 }, { 9905, 10, -3 }, { 3405, 10, -3 }, { 14405, 10, -3 }, { 7405, 10, -3 }, { -3595, 10, -3 }, { 10405, 10, -3 }, { -11095, 10, -3 }, { 2905, 10, -3 }, { -14095, 10, -3 }, { -95, 10, -3 }, { -4095, 10, -3 }, { 9905, 10, -3 }, { -10595, 10, -3 }, { 6405, 10, -3 }, { -3595, 10, -3 }, { 6905, 10, -3 }, { 3405, 10, -3 }, { -3595, 10, -3 }, { 4905, 10, -3 }, { -4095, 10, -3 }, { -4095, 10, -3 }, { 2905, 10, -3 }, { -3595, 10, -3 }, { -65895, 10, -4 }, { -4095, 10, -3 }, { 10405, 10, -3 }, { -59314, 10, -4 }, { -1595, 10, -3 }, { -11095, 10, -3 }, { 114983, 10, -4 }, { -1595, 10, -3 }, { -1095, 10, -3 }, { 131074, 10, -4 }, { -11005, 10, -4 }, { 9905, 10, -3 }, { -17586, 10, -4 }, { -6595, 10, -3 }, { -1095, 10, -3 }, { 7405, 10, -3 }, { 2905, 10, -3 }, { 10405, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 9905, 10, -3 }, { -9595, 10, -3 }, { 1405, 10, -3 }, { -10595, 10, -3 }, { 11405, 10, -3 }, { 10405, 10, -3 }, { 8905, 10, -3 }, { 4405, 10, -3 }, { 11405, 10, -3 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { 2905, 10, -3 }, { 9905, 10, -3 }, { 11905, 10, -3 }, { 11905, 10, -3 }, { 8405, 10, -3 }, { 10405, 10, -3 }, { -9095, 10, -3 }, { 4405, 10, -3 }, { 4905, 10, -3 }, { -11095, 10, -3 }, { 2905, 10, -3 }, { -11095, 10, -3 }, { -10595, 10, -3 }, { -9595, 10, -3 }, { -9095, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 12905, 10, -3 }, { 9905, 10, -3 }, { 2905, 10, -3 }, { 7405, 10, -3 }, { -9095, 10, -3 }, { 5271, 10, -3 }, { 3405, 10, -3 }, { -12095, 10, -3 }, { -10595, 10, -3 }, { -11095, 10, -3 }, { 9905, 10, -3 }, { 4405, 10, -3 }, { 5905, 10, -3 }, { 3405, 10, -3 }, { 12905, 10, -3 }, { 11405, 10, -3 }, { -10595, 10, -3 }, { 1905, 10, -3 }, { -8095, 10, -3 }, { 61788, 10, -4 }, { -11095, 10, -3 }, { 2905, 10, -3 }, { 13405, 10, -3 }, { 8905, 10, -3 }, { -12095, 10, -3 }, { 6905, 10, -3 }, { -12595, 10, -3 }, { 53741, 10, -4 }, { 2905, 10, -3 }, { 68467, 10, -4 }, { -3595, 10, -3 }, { -9595, 10, -3 }, { -8095, 10, -3 }, { 10405, 10, -3 }, { 3405, 10, -3 }, { 1905, 10, -3 }, { 1405, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { 8405, 10, -3 }, { -12595, 10, -3 }, { -2595, 10, -3 }, { 64895, 10, -4 }, { 10405, 10, -3 }, { 1405, 10, -3 }, { 78252, 10, -4 }, { -11095, 10, -3 }, { -10595, 10, -3 }, { -4095, 10, -3 }, { 3405, 10, -3 }, { -13595, 10, -3 }, { 9905, 10, -3 }, { 2905, 10, -3 }, { 7468, 10, -3 }, { -4095, 10, -3 }, { 8905, 10, -3 }, { 81358, 10, -4 }, { -2095, 10, -3 }, { 9905, 10, -3 }, { 11405, 10, -3 }, { 405, 10, -3 }, { 4405, 10, -3 }, { 405, 10, -3 }, { -11095, 10, -3 }, { 5905, 10, -3 }, { 7405, 10, -3 }, { -12095, 10, -3 }, { -9595, 10, -3 }, { -13595, 10, -3 }, { -5095, 10, -3 }, { -10595, 10, -3 }, { 10405, 10, -3 }, { -3595, 10, -3 }, { 2905, 10, -3 }, { 8405, 10, -3 }, { 8405, 10, -3 }, { 4905, 10, -3 }, { -3595, 10, -3 }, { -4095, 10, -3 }, { 3405, 10, -3 }, { -5095, 10, -3 }, { -4095, 10, -3 }, { 10405, 10, -3 }, { -5595, 10, -3 }, { -5095, 10, -3 }, { 11905, 10, -3 }, { -12595, 10, -3 }, { -12595, 10, -3 }, { -5595, 10, -3 }, { 1905, 10, -3 }, { -5595, 10, -3 }, { -4095, 10, -3 }, { -3595, 10, -3 }, { -2595, 10, -3 }, { 11405, 10, -3 }, { -4095, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { -4095, 10, -3 }, { -5095, 10, -3 }, { 3405, 10, -3 }, { -11095, 10, -3 }, { -3595, 10, -3 }, { 9905, 10, -3 }, { -6595, 10, -3 }, { -5095, 10, -3 }, { 1405, 10, -3 }, { 2905, 10, -3 }, { -2595, 10, -3 }, { 5905, 10, -3 }, { -6595, 10, -3 }, { -5095, 10, -3 }, { -3595, 10, -3 }, { -5595, 10, -3 }, { -1095, 10, -3 }, { -51883, 10, -4 }, { -2095, 10, -3 }, { -10595, 10, -3 }, { -4095, 10, -3 }, { -2595, 10, -3 }, { 11905, 10, -3 }, { 9905, 10, -3 }, { -6595, 10, -3 }, { -3595, 10, -3 }, { 4405, 10, -3 }, { -2095, 10, -3 }, { -4095, 10, -3 }, { -2095, 10, -3 }, { -67974, 10, -4 }, { -9595, 10, -3 }, { 8905, 10, -3 }, { -7095, 10, -3 }, { 128995, 10, -4 }, { 10405, 10, -3 }, { -2095, 10, -3 }, { -25017, 10, -4 }, { 122414, 10, -4 }, { 10405, 10, -3 }, { -95, 10, -3 }, { 8405, 10, -3 }, { -8926, 10, -4 }, { 11405, 10, -3 }, { 9905, 10, -3 }, { 11905, 10, -3 }, { 12905, 10, -3 }, { 11405, 10, -3 }, { 13405, 10, -3 }, { 11905, 10, -3 }, { 12905, 10, -3 }, { 2595, 10, -3 }, { 10715, 10, -3 }, { 20127, 10, -4 }, { 13224, 10, -4 }, { 3715, 10, -3 }, { 9595, 10, -3 }, { -9905, 10, -3 }, { 1095, 10, -3 }, { -10285, 10, -3 }, { 119876, 10, -4 }, { 112973, 10, -4 }, { 10715, 10, -3 }, { 90127, 10, -4 }, { 83224, 10, -4 }, { 49876, 10, -4 }, { 42973, 10, -4 }, { 112973, 10, -4 }, { 119876, 10, -4 }, { 3715, 10, -3 }, { 2595, 10, -3 }, { 9595, 10, -3 }, { 12215, 10, -3 }, { 3715, 10, -3 }, { 113224, 10, -4 }, { 120127, 10, -4 }, { 10715, 10, -3 }, { 82973, 10, -4 }, { 89876, 10, -4 }, { -96776, 10, -4 }, { -89873, 10, -4 }, { 9595, 10, -3 }, { 488, 10, -2 }, { 42445, 10, -4 }, { 43224, 10, -4 }, { 50127, 10, -4 }, { -11405, 10, -3 }, { -10285, 10, -3 }, { -90124, 10, -4 }, { -97027, 10, -4 }, { -11405, 10, -3 }, { -85581, 10, -4 }, { -8785, 10, -3 }, { -96319, 10, -4 }, { 405, 10, -3 }, { -215, 10, -3 }, { 405, 10, -3 }, { 13681, 10, -4 }, { 2215, 10, -3 }, { 24419, 10, -4 }, { 134876, 10, -4 }, { 127973, 10, -4 }, { 2595, 10, -3 }, { -10285, 10, -3 }, { 75127, 10, -4 }, { 68224, 10, -4 }, { 2595, 10, -3 }, { -9715, 10, -3 }, { 3715, 10, -3 }, { -119873, 10, -4 }, { -126776, 10, -4 }, { -11405, 10, -3 }, { 9595, 10, -3 }, { 4095, 10, -3 }, { -11405, 10, -3 }, { 64876, 10, -4 }, { 57973, 10, -4 }, { 12905, 10, -3 }, { 13525, 10, -3 }, { 12905, 10, -3 }, { 119419, 10, -4 }, { 11095, 10, -3 }, { 108681, 10, -4 }, { 10715, 10, -3 }, { 20127, 10, -4 }, { 13224, 10, -4 }, { -8095, 10, -3 }, { -7475, 10, -3 }, { -8095, 10, -3 }, { 3715, 10, -3 }, { 128224, 10, -4 }, { 135127, 10, -4 }, { 83224, 10, -4 }, { 90127, 10, -4 }, { -119873, 10, -4 }, { -126776, 10, -4 }, { 64301, 10, -4 }, { 64301, 10, -4 }, { -127027, 10, -4 }, { -120124, 10, -4 }, { 49126, 10, -4 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { -3285, 10, -3 }, { -101319, 10, -4 }, { -9905, 10, -3 }, { -90581, 10, -4 }, { -8095, 10, -3 }, { -7475, 10, -3 }, { -8095, 10, -3 }, { -4405, 10, -3 }, { -10285, 10, -3 }, { 20127, 10, -4 }, { 13224, 10, -4 }, { 12973, 10, -4 }, { 19876, 10, -4 }, { 65961, 10, -4 }, { 43681, 10, -4 }, { 5215, 10, -3 }, { 54419, 10, -4 }, { 54419, 10, -4 }, { 5215, 10, -3 }, { 43681, 10, -4 }, { 7025, 10, -3 }, { 89876, 10, -4 }, { 82973, 10, -4 }, { -127027, 10, -4 }, { -120124, 10, -4 }, { -20124, 10, -4 }, { -27027, 10, -4 }, { 60754, 10, -4 }, { 9785, 10, -3 }, { 12973, 10, -4 }, { 19876, 10, -4 }, { 9595, 10, -3 }, { 3715, 10, -3 }, { 82392, 10, -4 }, { -10285, 10, -3 }, { 3715, 10, -3 }, { 14715, 10, -3 }, { 14715, 10, -3 }, { 9595, 10, -3 }, { 7095, 10, -3 }, { 8025, 10, -3 }, { 76606, 10, -4 }, { -4405, 10, -3 }, { 8285, 10, -3 }, { 87425, 10, -4 }, { -162, 10, -2 }, { -162, 10, -2 }, { 112973, 10, -4 }, { 119876, 10, -4 }, { -3285, 10, -3 }, { -1776, 10, -4 }, { 5127, 10, -4 }, { 49876, 10, -4 }, { 42973, 10, -4 }, { 10715, 10, -3 }, { -11405, 10, -3 }, { -11405, 10, -3 }, { -12715, 10, -3 }, { -90124, 10, -4 }, { -97027, 10, -4 }, { -56776, 10, -4 }, { -49873, 10, -4 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 89419, 10, -4 }, { 8095, 10, -3 }, { 78681, 10, -4 }, { 78681, 10, -4 }, { 8095, 10, -3 }, { 89419, 10, -4 }, { 43224, 10, -4 }, { 50127, 10, -4 }, { -4215, 10, -3 }, { -4405, 10, -3 }, { -14715, 10, -3 }, { -13785, 10, -3 }, { -56776, 10, -4 }, { -49873, 10, -4 }, { -4405, 10, -3 }, { 10715, 10, -3 }, { -4405, 10, -3 }, { 215, 10, -3 }, { -4975, 10, -3 }, { -56776, 10, -4 }, { -49873, 10, -4 }, { 9595, 10, -3 }, { -10285, 10, -3 }, { -131319, 10, -4 }, { -12905, 10, -3 }, { -120581, 10, -4 }, { -120581, 10, -4 }, { -12905, 10, -3 }, { -131319, 10, -4 }, { -5905, 10, -3 }, { 20127, 10, -4 }, { 13224, 10, -4 }, { 6095, 10, -3 }, { 7025, 10, -3 }, { -3285, 10, -3 }, { -3285, 10, -3 }, { -27027, 10, -4 }, { -20124, 10, -4 }, { 7215, 10, -3 }, { 6285, 10, -3 }, { 3715, 10, -3 }, { -3285, 10, -3 }, { 112973, 10, -4 }, { 119876, 10, -4 }, { -4405, 10, -3 }, { 215, 10, -3 }, { -3285, 10, -3 }, { 4595, 10, -3 }, { -56776, 10, -4 }, { -49873, 10, -4 }, { 3715, 10, -3 }, { -8475, 10, -3 }, { -6595, 10, -3 }, { -7215, 10, -3 }, { -6595, 10, -3 }, { -45581, 10, -4 }, { -4785, 10, -3 }, { -56319, 10, -4 }, { -14715, 10, -3 }, { 12973, 10, -4 }, { 19876, 10, -4 }, { -4405, 10, -3 }, { -27027, 10, -4 }, { -20124, 10, -4 }, { -4405, 10, -3 }, { -6595, 10, -3 }, { -7215, 10, -3 }, { -6595, 10, -3 }, { -45581, 10, -4 }, { -4785, 10, -3 }, { -56319, 10, -4 }, { -50124, 10, -4 }, { -57027, 10, -4 }, { -45818, 10, -4 }, { -26319, 10, -4 }, { -1785, 10, -3 }, { -15581, 10, -4 }, { -11215, 10, -3 }, { 2595, 10, -3 }, { -3285, 10, -3 }, { -27027, 10, -4 }, { -20124, 10, -4 }, { -4405, 10, -3 }, { 10715, 10, -3 }, { 9595, 10, -3 }, { -71776, 10, -4 }, { -64873, 10, -4 }, { -312, 10, -2 }, { -312, 10, -2 }, { 42973, 10, -4 }, { 49876, 10, -4 }, { 13215, 10, -3 }, { -58666, 10, -4 }, { -73638, 10, -4 }, { -97027, 10, -4 }, { -90124, 10, -4 }, { 83224, 10, -4 }, { 90127, 10, -4 }, { -757, 10, -2 }, { -757, 10, -2 }, { 133144, 10, -4 }, { -1285, 10, -3 }, { -2215, 10, -3 }, { -11715, 10, -3 }, { -10785, 10, -3 }, { 6095, 10, -3 }, { -31082, 10, -4 }, { -1285, 10, -3 }, { -785, 10, -3 }, { -785, 10, -3 }, { 136738, 10, -4 }, { 9595, 10, -3 }, { 121766, 10, -4 }, { 10715, 10, -3 }, { -6319, 10, -4 }, { -405, 10, -3 }, { 4419, 10, -4 }, { 4595, 10, -3 }, { -18234, 10, -4 }, { -3262, 10, -4 }, { -6905, 10, -3 }, { -5975, 10, -3 }, { -9405, 10, -3 }, { 112973, 10, -4 }, { 119876, 10, -4 }, { -785, 10, -3 }, { -785, 10, -3 }, { 7095, 10, -3 }, { 7095, 10, -3 }, { 13215, 10, -3 }, { 10785, 10, -3 }, { 10095, 10, -3 }, { 14025, 10, -3 }, { 11595, 10, -3 }, { 13215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, wavy, aromatic, wavy, aromatic, wavy, wavy, wavy, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, wavy, wavy, wavy, wavy, wavy, aromatic, wavy, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 68, 68, 93, 93, 96, 96, 99, 99, 102, 102, 103, 103, 105, 105, 109, 110, 112, 113, 114, 116, 118, 122, 133, 136, 143, 146, 146, 147, 150, 151, 160, 160, 169, 170, 171, 183, 184, 186, 188, 190, 192, 194, 195, 204, 214, 218, 219, 222, 223, 231, 233, 236, 238, 241, 258, 261, 262, 268, 278, 284, 284, 285, 286, 287, 288 }, aid2 { 168, 170, 231, 269, 256, 269, 261, 277, 273, 277, 268, 281, 276, 281, 111, 117, 120, 119, 138, 135, 121, 131, 148, 137, 158, 160, 168, 152, 165, 164, 170, 183, 176, 186, 182, 194, 200, 197, 208, 202, 196, 197, 210, 207, 230, 234, 221, 225, 235, 256, 249, 240, 260, 265, 98, 273, 271, 276, 282, 285, 286, 287, 288, 289, 289 } } } } } }, 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 { 974, 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 "2021.10.14" }, value ival 62 }, { 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 60 }, { 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 146 }, { 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 '00000371F07FFE00600000000000000000000000000162C58B003060 0000000000005801FE00001E04100800000D28E5DE06BFD8F6C99208A80335F77C0082802DB112 B009D9A1B874988A78FEE0D9B19460086EB602D8C827BFDFE28E80000000000200000000000000 040000000000000000'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 "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amin o]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amin o]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]- 4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxo-bu tanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imid azol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-h ydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[1-[[1-[[1-[[2-[[1 -[[1-[[5-amino-1-[[5-amino-1-[[1-[[4-amino-1-[[2-[[1-[[2-[[3-amino-1-[(1-carbo xy-2-phenyl-ethyl)carbamoyl]-3-oxo-propyl]amino]-1-(1H-imidazol-4-ylmethyl)-2- oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carb amoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl ]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-y lmethyl)-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-propyl]ca rbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic 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 "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)am ino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-carboxy-1-oxobu tyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxope ntyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl] amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-o xohexyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]am ino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobu tyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[5-amino-1-[ [1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]am ino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]ami no]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-o xopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimi damido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3- yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobut an-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic 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 "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino ]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3 -methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methy lsulfanylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobuta noyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H- imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3 -hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1 -[[1-[[6-amino-1-[[6-amino-1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-carbo xy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-4-yl) -1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan -2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-ox ohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]a mino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2- yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-c arbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic 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 "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino ]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3 -methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methy lsulfanylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]am ino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl) propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropan oyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino -1-[[6-amino-1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-phenyleth yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]ami no]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-diox opentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1- oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxop entan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobut an-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2 -yl]amino]-5-oxopentanoic 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 "4-[[2-[[2-[[4-azanyl-2-[[2-[[2-[[6-azanyl-2-[2-[[2-[[4-aza nyl-2-[[2-[[2-[[2-[[5-azanyl-2-[[2-[[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl )amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxid anylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl ]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imida zol-4-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]a mino]ethanoylamino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-meth yl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino ]-4-methylsulfanyl-butanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-azanyl-1-[[6- azanyl-1-[[1-[[5-azanyl-1-[[1-[[1-[[1-[[4-azanyl-1,4-bis(oxidanylidene)-1-[(1- oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl)amino]butan-2-yl]amino]-3-(1H-im idazol-4-yl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan -2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1,5-bis(oxidan ylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxida nylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-carbamimidamido -1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino ]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxid anylidene)pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-carb amimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic 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 "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amin o]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amin o]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino] -4-(methylthio)butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-keto-but anoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imida zol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-h ydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-5-[[1-[[1-[[1-[[2-[[1-[[ 1-[[5-amino-1-[[5-amino-1-[[1-[[4-amino-1-[[2-[[1-[[2-[[3-amino-1-[(1-carboxy- 2-phenyl-ethyl)carbamoyl]-3-keto-propyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-ke to-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-keto-ethyl]carb amoyl]-4-keto-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]penty l]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3- ylmethyl)-2-keto-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-propyl] carbamoyl]-4-guanidino-butyl]amino]-5-keto-valeric 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/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114( 48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254) 103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163 (270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226 -126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(3 9-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10 )11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-6 1-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(19 3)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-1 22(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)2 09-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-10 7(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240) 154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101 -80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287) 68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-2 39H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242) (H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245 )(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281) (H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)( H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H ,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H, 234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,2 86,287)(H4,191,192,198)(H4,193,194,199)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OGBMKVWORPGQRR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -187, 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 "4116.1342973" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C181H291N55O51S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4118" }, { 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(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O) NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2= CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O )C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43) C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C (=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O )N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O )C(CO)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O) NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2= CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O )C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43) C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C (=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O )N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O )C(CO)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 { 18, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4115.1309424" } }, count { heavy-atom 289, atom-chiral 34, atom-chiral-def 0, atom-chiral-undef 34, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }