PC-Compounds ::= { { id { id cid 16132265 }, 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 }, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, 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, 24, 25, 26, 27, 27, 28, 29, 30, 30, 31, 32, 33, 34, 34, 35, 36, 37, 38, 39, 40, 40, 41, 42, 43, 44, 44, 45, 46, 47, 47, 48, 49, 49, 50, 51, 52, 52, 53, 54, 55, 55, 56, 57, 58, 58, 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, 93, 94, 94, 94, 95, 95, 96, 96, 96, 97, 97, 97, 98, 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, 110, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 120, 120, 120, 121, 122, 122, 122, 124, 124, 124, 125, 125, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 133, 133, 133, 134, 136, 136, 136, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 141, 141, 141, 142, 142, 142, 144, 145, 145, 145, 147, 148, 148, 149, 149, 151, 152, 152, 152, 153, 153, 153, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 168, 168, 168, 170, 170, 170, 172, 172, 172, 173, 173, 173, 174, 174, 174, 175, 175, 175, 176, 178, 178, 178, 179, 179, 180, 180, 181, 181, 182, 183, 183, 184, 185, 185, 185, 186, 186, 186, 187, 187, 187, 188, 188, 188, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 193, 193, 194, 194, 194, 195, 195, 195, 197, 197, 197, 198, 198, 199, 199, 201, 201, 202, 202, 203, 203, 204, 204, 204, 205, 205, 205, 206, 206, 206, 210, 210, 210, 212, 212, 212, 213, 213, 214, 214, 215, 215, 216, 216, 217, 217, 217, 218, 218, 218, 220, 221, 222, 222, 222, 223, 223, 224, 225, 225, 225, 226, 226, 227, 227, 229, 229, 229, 230, 230, 230, 231, 231, 231, 232, 232, 232, 234, 234, 236, 236, 236, 237, 237, 238, 239, 239, 239, 240, 240, 241, 241, 243, 244, 244, 245, 246, 247, 247, 247, 248, 248, 248, 249, 249, 250, 250, 251, 251, 251, 253, 253, 254, 254, 255, 255, 256, 256, 256, 258, 258, 259, 259, 259, 260, 261, 261, 262, 263, 263, 264, 264, 265, 265, 266, 266, 266, 267, 268, 269, 269, 269, 270, 270, 271, 271, 271, 273, 273, 274, 275, 275, 276, 276, 276, 277, 277, 279, 279, 279, 280, 280, 280, 282, 282, 283, 283, 284, 284, 284, 286, 286, 286, 287, 287, 287, 289, 289, 290, 290, 291, 292, 292, 292, 293, 294, 295, 295, 297, 297, 297, 298, 300, 301, 301, 301, 302, 303, 303, 304, 304, 304, 306, 306, 307, 308, 308, 309, 309, 310, 310, 310, 311, 312, 312, 313, 313, 313, 314, 314, 315, 316, 316, 317, 317, 318, 318, 319, 319, 320, 320, 321, 321 }, aid2 { 306, 310, 121, 123, 134, 135, 143, 144, 146, 147, 150, 151, 167, 169, 171, 176, 177, 182, 184, 196, 207, 208, 209, 211, 219, 509, 221, 224, 233, 525, 233, 235, 242, 538, 238, 242, 245, 252, 555, 252, 257, 260, 268, 272, 275, 584, 274, 281, 285, 288, 594, 288, 293, 296, 599, 296, 299, 603, 299, 302, 305, 608, 305, 307, 309, 616, 311, 315, 319, 629, 322, 630, 116, 119, 121, 120, 126, 134, 123, 129, 344, 127, 132, 144, 133, 140, 147, 125, 151, 358, 135, 145, 363, 143, 158, 380, 137, 176, 381, 146, 159, 383, 149, 171, 393, 150, 174, 398, 148, 184, 400, 154, 182, 408, 163, 169, 410, 157, 200, 415, 167, 197, 419, 177, 194, 438, 183, 207, 451, 181, 459, 460, 189, 221, 461, 192, 228, 465, 193, 224, 466, 196, 225, 469, 205, 209, 470, 200, 483, 484, 203, 487, 488, 211, 231, 489, 200, 490, 208, 499, 500, 223, 238, 503, 226, 245, 506, 227, 510, 511, 228, 514, 515, 235, 248, 517, 228, 519, 243, 246, 523, 237, 526, 527, 241, 260, 529, 249, 268, 543, 257, 266, 550, 261, 278, 557, 263, 274, 558, 270, 281, 563, 272, 279, 567, 280, 285, 574, 277, 293, 577, 278, 580, 581, 278, 587, 291, 300, 592, 295, 302, 595, 298, 300, 303, 307, 604, 308, 311, 611, 312, 315, 619, 316, 627, 628, 117, 123, 323, 118, 324, 325, 119, 326, 327, 328, 329, 122, 135, 330, 125, 124, 331, 332, 126, 333, 334, 130, 335, 336, 337, 128, 143, 338, 131, 339, 340, 139, 146, 341, 141, 342, 343, 132, 345, 346, 347, 348, 136, 150, 349, 137, 138, 350, 351, 142, 352, 140, 353, 354, 155, 156, 357, 355, 356, 157, 359, 360, 153, 361, 362, 148, 152, 167, 364, 149, 160, 365, 161, 366, 154, 172, 173, 367, 166, 368, 369, 164, 370, 371, 372, 373, 374, 375, 376, 377, 378, 162, 177, 379, 165, 169, 382, 179, 384, 385, 180, 386, 387, 168, 388, 389, 170, 171, 390, 175, 391, 392, 178, 394, 395, 181, 396, 397, 186, 187, 399, 190, 191, 401, 402, 403, 404, 405, 406, 407, 188, 196, 409, 192, 411, 412, 189, 185, 413, 414, 198, 199, 201, 202, 416, 417, 183, 195, 418, 193, 203, 420, 421, 422, 423, 424, 425, 426, 427, 208, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 439, 440, 210, 441, 206, 211, 442, 204, 443, 444, 209, 445, 446, 213, 447, 214, 448, 215, 449, 216, 450, 452, 453, 217, 454, 455, 207, 212, 456, 218, 457, 458, 462, 463, 464, 222, 467, 468, 220, 471, 220, 472, 219, 473, 219, 474, 227, 475, 476, 233, 477, 478, 479, 223, 230, 480, 481, 229, 482, 226, 235, 485, 486, 232, 491, 492, 493, 234, 494, 495, 237, 496, 497, 236, 242, 498, 239, 501, 502, 240, 243, 244, 504, 505, 507, 508, 241, 252, 512, 513, 246, 250, 247, 516, 518, 253, 254, 249, 255, 251, 520, 521, 256, 257, 522, 259, 524, 258, 528, 261, 530, 531, 264, 532, 265, 533, 262, 534, 535, 536, 537, 262, 539, 540, 541, 542, 263, 544, 545, 546, 269, 547, 267, 548, 267, 549, 271, 272, 551, 552, 270, 273, 553, 554, 275, 556, 276, 559, 560, 282, 283, 277, 561, 562, 288, 564, 565, 284, 566, 285, 287, 568, 281, 286, 569, 289, 570, 290, 571, 291, 572, 573, 292, 575, 576, 296, 578, 579, 294, 582, 294, 583, 298, 299, 585, 586, 295, 588, 297, 589, 301, 590, 591, 593, 596, 305, 597, 598, 303, 304, 600, 306, 601, 602, 605, 606, 308, 309, 607, 609, 610, 612, 613, 614, 312, 313, 615, 314, 617, 618, 317, 318, 316, 319, 620, 320, 621, 321, 622, 623, 624, 322, 625, 322, 626 }, 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, single, single, double, double, single, single, double, double, single, single, double, double, double, single, single, double, double, double, double, double, single, single, double, double, double, single, single, double, double, single, single, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 116, above 60, top 117, bottom 123, below 323, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 61, top 122, bottom 135, below 330, parity clockwise, type tetrahedral }, tetrahedral { center 125, above 65, top 130, bottom 121, below 335, parity counterclockwise, type tetrahedral }, tetrahedral { center 127, above 63, top 128, bottom 143, below 338, parity clockwise, type tetrahedral }, tetrahedral { center 129, above 62, top 139, bottom 146, below 341, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 64, top 136, bottom 150, below 349, parity clockwise, type tetrahedral }, tetrahedral { center 137, above 68, top 142, bottom 134, below 352, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 66, top 152, bottom 167, below 364, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 72, top 160, bottom 144, below 365, parity counterclockwise, type tetrahedral }, tetrahedral { center 149, above 70, top 161, bottom 147, below 366, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 73, top 164, bottom 151, below 370, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 67, top 162, bottom 177, below 379, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 69, top 165, bottom 169, below 382, parity clockwise, type tetrahedral }, tetrahedral { center 163, above 74, top 170, bottom 171, below 390, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 71, top 188, bottom 196, below 409, parity clockwise, type tetrahedral }, tetrahedral { center 183, above 78, top 195, bottom 182, below 418, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 82, top 210, bottom 184, below 441, parity counterclockwise, type tetrahedral }, tetrahedral { center 194, above 77, top 206, bottom 211, below 442, parity clockwise, type tetrahedral }, tetrahedral { center 205, above 84, top 212, bottom 207, below 456, parity counterclockwise, type tetrahedral }, tetrahedral { center 223, above 90, top 229, bottom 221, below 482, parity counterclockwise, type tetrahedral }, tetrahedral { center 226, above 91, top 232, bottom 224, below 491, parity counterclockwise, type tetrahedral }, tetrahedral { center 231, above 87, top 236, bottom 242, below 498, parity clockwise, type tetrahedral }, tetrahedral { center 241, above 98, top 247, bottom 238, below 516, parity counterclockwise, type tetrahedral }, tetrahedral { center 248, above 94, top 256, bottom 257, below 522, parity clockwise, type tetrahedral }, tetrahedral { center 249, above 99, top 259, bottom 245, below 524, parity counterclockwise, type tetrahedral }, tetrahedral { center 263, above 102, top 269, bottom 260, below 547, parity counterclockwise, type tetrahedral }, tetrahedral { center 266, above 100, top 271, bottom 272, below 551, parity clockwise, type tetrahedral }, tetrahedral { center 270, above 103, top 275, bottom 268, below 556, parity counterclockwise, type tetrahedral }, tetrahedral { center 277, above 106, top 284, bottom 274, below 566, parity counterclockwise, type tetrahedral }, tetrahedral { center 279, above 104, top 287, bottom 285, below 568, parity counterclockwise, type tetrahedral }, tetrahedral { center 280, above 105, top 286, bottom 281, below 569, parity counterclockwise, type tetrahedral }, tetrahedral { center 295, above 110, top 297, bottom 293, below 589, parity counterclockwise, type tetrahedral }, tetrahedral { center 303, above 112, top 304, bottom 302, below 600, parity counterclockwise, type tetrahedral }, tetrahedral { center 308, above 113, top 309, bottom 307, below 607, parity counterclockwise, type tetrahedral }, tetrahedral { center 312, above 114, top 313, bottom 311, below 615, parity counterclockwise, type tetrahedral }, tetrahedral { center 316, above 115, top 319, bottom 315, below 620, 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, 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aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 96, 96, 109, 109, 111, 111, 116, 120, 125, 127, 129, 133, 137, 145, 148, 149, 154, 158, 159, 163, 174, 179, 179, 180, 180, 183, 193, 194, 198, 199, 201, 202, 205, 213, 214, 215, 216, 223, 226, 231, 234, 234, 240, 240, 241, 244, 244, 246, 248, 249, 250, 253, 254, 255, 258, 263, 264, 265, 266, 270, 273, 273, 277, 279, 280, 282, 283, 289, 290, 291, 295, 303, 308, 312, 314, 314, 316, 317, 318, 320, 321 }, aid2 { 243, 246, 291, 300, 298, 300, 123, 135, 65, 143, 62, 150, 68, 66, 72, 70, 73, 67, 69, 74, 71, 198, 199, 201, 202, 78, 82, 77, 213, 214, 215, 216, 84, 220, 220, 219, 219, 90, 91, 87, 240, 243, 246, 250, 98, 253, 254, 255, 94, 99, 258, 264, 265, 262, 262, 102, 267, 267, 100, 103, 282, 283, 106, 104, 105, 289, 290, 294, 294, 298, 110, 112, 113, 114, 317, 318, 115, 320, 321, 322, 322 } } } } } }, 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 { 112, 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 68 }, { 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 63 }, { 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 148 }, { 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 '00000371F07FFE00400000000000000000000000000162C58B163060 C183000000005801FC00001E04100800000D2CE5DE06BFDEF7C99208A80335F77C0082802DB132 B009D9A1BE7C988A7EFEE2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[ (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)- 1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4- carboxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoy l]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl] amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]acetyl]am ino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pe ntanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]- 3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]a mino]-4-oxo-butanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxy-butanoyl]am ino]-3-carboxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-propanoyl] amino]propanoyl]amino]-5-[[(1S)-2-[[(1S)-1-benzyl-2-[(2S)-2-[[(1S)-1-[[(1S)-3- carboxy-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]propyl]carbamoyl]-3-methyl -butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amin o]-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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[ [[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[[(2 S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2 -[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphe nyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl ]amino]-4-carboxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1- oxo-3-phenylpropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-(1H-indol-3-y l)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl] amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-1-oxohex yl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]- 2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]- 3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-ox omethyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-4-ca rboxy-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amin o]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2 -[[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan -2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxo -3-phenylpropan-2-yl]amino]-1-oxopropan-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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S )-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino- 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2< I>S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amin o-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6 -amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[ [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2 -amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1 H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimida midopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexa noyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoy l]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopen tanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3- methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amin o]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]- 3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pr opanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)- 1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3 -phenylpropan-2-yl]amino]-1-oxopropan-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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[ (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)- 1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)pr opanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-car boxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]ami no]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl] amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]ami no]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamim idamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl ]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-car bonyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutano yl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoy l]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy -1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxo pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxop ropan-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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[ [(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S )-1-[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2- [[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphen yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amin o]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]a mino]-3-phenyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-3-(1H-indol -3-yl)propanoyl]amino]ethanoylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-3- methyl-butanoyl]amino]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-5-carbamimi damido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]pyrrolidin-2-yl]carbonylam ino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hyd roxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]a mino]ethanoylamino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino ]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentan oyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2 S)-2-[[(2S)-4-methyl-1-[[(2S)-5-oxidanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxi danyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanyl idene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2 -yl]amino]-1-oxidanylidene-propan-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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S) -2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[ (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)- 1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-car boxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]a mino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]ami no]hexanoyl]prolyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]hexanoyl]amino] hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]amin o]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydro xyphenyl)propanoyl]prolyl]amino]-4-keto-butanoyl]amino]acetyl]amino]propanoyl] amino]-4-carboxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-carboxy-butanoyl ]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-[[(1S)-2-[[(1S)-1-benzyl- 2-[(2S)-2-[[(1S)-1-[[(1S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoy l]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidino]-2-keto-ethyl]amino]- 2-keto-1-methyl-ethyl]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/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(6 9-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193 (309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)11 4(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105- 265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(2 96)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97- 156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268) 65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314) 168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218) 219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)2 36-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195 (311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173( 289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222 -206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121- 100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-32 2-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-11 8-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-16 8,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,2 28)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,27 1)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300 )(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305) (H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)( H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H ,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,22 1)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,13 1-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-, 147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IDLFZVILOHSSID-OVLDLUHVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -197, 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 "4540.2660828" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C207H308N56O58S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4541" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O )C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC (=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O )N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C )C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCC CN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=C C=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(= O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)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 "C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[ C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@ H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H ](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[ C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(= O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7 C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCCNC(=N)N) NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@ H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](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 { 186, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4538.2593732" } }, count { heavy-atom 322, atom-chiral 36, atom-chiral-def 36, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }