PC-Compounds ::= { { id { id cid 16131133 }, 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 }, element { s, s, s, s, s, s, 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, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 68, 69, 70, 70, 71, 72, 73, 74, 75, 75, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 92, 92, 92, 93, 93, 94, 94, 94, 95, 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, 108, 109, 109, 109, 110, 110, 110, 111, 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, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 145, 147, 147, 149, 150, 150, 151, 151, 151, 152, 152, 153, 153, 153, 154, 154, 155, 155, 155, 157, 157, 157, 159, 159, 159, 160, 160, 160, 162, 162, 162, 163, 164, 164, 166, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 172, 172, 173, 173, 173, 174, 174, 175, 175, 175, 176, 176, 176, 179, 179, 180, 180, 180, 181, 181, 181, 182, 183, 183, 184, 184, 184, 186, 186, 186, 187, 187, 187, 188, 188, 188, 189, 190, 190, 190, 191, 193, 193, 194, 194, 194, 195, 196, 196, 196, 197, 197, 197, 199, 199, 200, 200, 201, 202, 202, 203, 203, 203, 205, 205, 205, 206, 206, 207, 207, 208, 208, 208, 209, 209, 211, 211, 211, 212, 212, 213, 213, 214, 214, 216, 218, 219, 219, 220, 220, 220, 221, 221, 222, 222, 222, 224, 224, 224, 225, 225, 225, 226, 226, 229, 230, 230, 230, 231, 231, 233, 234, 234, 234, 235, 235, 236, 236, 237, 237, 237, 238, 240, 240, 242, 242, 242, 243, 243, 243, 244, 244, 245, 245, 247, 248, 248, 248, 249, 250, 250, 251, 251, 252, 252, 252, 253, 253, 253, 254, 254, 254, 255, 255, 257, 258, 258, 258, 259, 259, 259, 260, 260, 261, 261, 261, 263, 263, 263, 264, 265, 265, 266, 266, 266, 267, 267, 269, 269, 269, 271, 271, 271, 274, 274, 275, 275, 275, 277, 277, 277, 278, 278, 279, 279, 279, 280, 280, 282, 283, 283, 284, 284, 284, 285, 286, 287, 287, 289, 289, 289, 290, 290, 291, 291, 291, 292, 292, 293, 293, 294, 294, 295, 296, 297, 297, 297, 298, 298, 300, 301, 301, 302, 302, 302, 304, 304, 305, 305, 306, 306, 306, 307, 307, 308, 309, 310, 310, 311, 311, 311, 313, 313, 315, 316, 316, 317, 317, 317, 318, 318, 318, 319, 320, 320, 322, 322, 322, 323, 323, 323 }, aid2 { 152, 360, 174, 401, 209, 450, 214, 456, 226, 470, 267, 546, 280, 560, 313, 592, 145, 146, 148, 149, 154, 366, 156, 158, 161, 163, 165, 171, 397, 170, 171, 177, 178, 182, 185, 191, 192, 198, 201, 204, 210, 217, 459, 215, 216, 218, 223, 238, 223, 227, 228, 229, 232, 485, 232, 233, 235, 487, 238, 239, 240, 498, 244, 501, 241, 246, 247, 249, 255, 525, 256, 257, 262, 264, 268, 270, 272, 273, 276, 281, 286, 288, 299, 309, 312, 591, 312, 314, 596, 314, 315, 319, 321, 324, 606, 324, 137, 140, 145, 141, 144, 149, 146, 151, 341, 148, 153, 343, 147, 156, 346, 150, 163, 351, 155, 170, 359, 158, 166, 361, 161, 167, 363, 164, 182, 380, 165, 384, 385, 177, 181, 389, 172, 191, 390, 178, 187, 394, 179, 195, 183, 201, 404, 189, 195, 185, 416, 417, 192, 203, 420, 198, 208, 423, 193, 424, 425, 200, 216, 431, 202, 218, 434, 204, 441, 442, 210, 220, 443, 215, 222, 446, 219, 229, 453, 221, 233, 460, 227, 234, 464, 228, 237, 465, 231, 247, 471, 236, 249, 482, 241, 248, 486, 239, 490, 491, 246, 252, 493, 245, 257, 494, 251, 264, 504, 250, 509, 510, 256, 263, 514, 262, 271, 519, 260, 276, 522, 265, 286, 530, 273, 284, 535, 268, 536, 537, 270, 541, 542, 275, 288, 543, 272, 547, 548, 282, 285, 549, 281, 289, 550, 283, 303, 558, 295, 296, 565, 293, 309, 569, 299, 306, 571, 303, 580, 581, 303, 582, 307, 585, 586, 310, 315, 587, 316, 319, 593, 320, 600, 601, 321, 604, 605, 138, 146, 325, 139, 326, 327, 140, 328, 329, 330, 331, 142, 148, 332, 143, 333, 334, 144, 335, 336, 337, 338, 147, 152, 339, 150, 154, 340, 157, 158, 342, 344, 345, 160, 161, 347, 348, 349, 156, 159, 350, 165, 352, 353, 162, 354, 355, 171, 356, 357, 168, 169, 358, 164, 174, 362, 175, 177, 364, 173, 178, 365, 367, 368, 369, 370, 371, 372, 172, 176, 373, 179, 374, 375, 376, 377, 185, 378, 379, 180, 381, 382, 189, 383, 186, 386, 387, 184, 192, 388, 183, 190, 391, 188, 392, 393, 193, 395, 396, 194, 198, 398, 196, 197, 399, 400, 199, 402, 403, 200, 405, 406, 204, 407, 408, 409, 410, 411, 412, 413, 414, 415, 206, 207, 418, 419, 202, 205, 421, 209, 210, 422, 211, 426, 427, 212, 428, 213, 429, 214, 215, 430, 432, 433, 223, 435, 436, 217, 437, 217, 438, 439, 440, 221, 219, 224, 444, 226, 227, 445, 447, 448, 225, 228, 449, 232, 451, 452, 230, 454, 455, 457, 458, 231, 239, 461, 462, 235, 463, 236, 240, 241, 466, 242, 467, 243, 468, 244, 246, 469, 245, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 483, 484, 250, 253, 256, 488, 251, 255, 489, 254, 492, 258, 262, 495, 259, 496, 497, 261, 499, 500, 502, 503, 260, 268, 505, 506, 270, 507, 508, 267, 511, 272, 512, 513, 266, 273, 515, 265, 269, 516, 274, 517, 518, 520, 521, 277, 523, 524, 280, 281, 526, 278, 282, 276, 279, 527, 283, 528, 529, 285, 290, 287, 531, 532, 533, 534, 538, 539, 540, 288, 544, 545, 294, 293, 292, 295, 291, 299, 551, 298, 552, 297, 553, 554, 296, 301, 555, 556, 300, 557, 559, 304, 302, 561, 562, 300, 563, 564, 305, 566, 307, 567, 568, 308, 570, 308, 572, 311, 312, 573, 574, 575, 576, 310, 313, 577, 314, 578, 579, 583, 584, 316, 317, 588, 318, 589, 590, 321, 594, 595, 320, 322, 597, 323, 598, 599, 324, 602, 603 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, double, single, single, double, double, single, single, double, double, single, single, single, single, double, double, double, double, single, single, double, double, double, double, double, double, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 } }, stereo { tetrahedral { center 137, above 77, top 138, bottom 146, below 325, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 78, top 142, bottom 148, below 332, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 81, top 152, bottom 145, below 339, parity counterclockwise, type tetrahedral }, tetrahedral { center 150, above 82, top 154, bottom 149, below 340, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 79, top 157, bottom 158, below 342, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 80, top 160, bottom 161, below 347, parity clockwise, type tetrahedral }, tetrahedral { center 155, above 83, top 159, bottom 156, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 86, top 174, bottom 163, below 362, parity counterclockwise, type tetrahedral }, tetrahedral { center 166, above 84, top 175, bottom 177, below 364, parity clockwise, type tetrahedral }, tetrahedral { center 167, above 85, top 173, bottom 178, below 365, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 89, top 176, bottom 170, below 373, parity counterclockwise, type tetrahedral }, tetrahedral { center 179, above 91, top 173, bottom 189, below 383, parity any, type tetrahedral }, tetrahedral { center 181, above 88, top 184, bottom 192, below 388, parity clockwise, type tetrahedral }, tetrahedral { center 183, above 92, top 190, bottom 182, below 391, parity counterclockwise, type tetrahedral }, tetrahedral { center 187, above 90, top 194, bottom 198, below 398, parity clockwise, type tetrahedral }, tetrahedral { center 202, above 99, top 205, bottom 201, below 421, parity counterclockwise, type tetrahedral }, tetrahedral { center 203, above 95, top 209, bottom 210, below 422, parity clockwise, type tetrahedral }, tetrahedral { center 208, above 96, top 214, bottom 215, below 430, parity clockwise, type tetrahedral }, tetrahedral { center 219, above 103, top 224, bottom 218, below 444, parity counterclockwise, type tetrahedral }, tetrahedral { center 220, above 101, top 226, bottom 227, below 445, parity clockwise, type tetrahedral }, tetrahedral { center 222, above 102, top 225, bottom 228, below 449, parity clockwise, type tetrahedral }, tetrahedral { center 231, above 107, top 235, bottom 229, below 463, parity counterclockwise, type tetrahedral }, tetrahedral { center 234, above 105, top 240, bottom 241, below 466, parity clockwise, type tetrahedral }, tetrahedral { center 235, above 44, top 231, bottom 242, below 467, parity clockwise, type tetrahedral }, tetrahedral { center 236, above 108, top 243, bottom 233, below 468, parity counterclockwise, type tetrahedral }, tetrahedral { center 237, above 106, top 244, bottom 246, below 469, parity clockwise, type tetrahedral }, tetrahedral { center 248, above 109, top 253, bottom 256, below 488, parity clockwise, type tetrahedral }, tetrahedral { center 250, above 114, top 255, bottom 247, below 489, parity counterclockwise, type tetrahedral }, tetrahedral { center 251, above 113, top 254, bottom 249, below 492, parity counterclockwise, type tetrahedral }, tetrahedral { center 252, above 111, top 258, bottom 262, below 495, parity clockwise, type tetrahedral }, tetrahedral { center 260, above 117, top 267, bottom 257, below 511, parity counterclockwise, type tetrahedral }, tetrahedral { center 263, above 115, top 266, bottom 273, below 515, parity clockwise, type tetrahedral }, tetrahedral { center 265, above 118, top 269, bottom 264, below 516, parity counterclockwise, type tetrahedral }, tetrahedral { center 271, above 116, top 280, bottom 281, below 526, parity clockwise, type tetrahedral }, tetrahedral { center 275, above 122, top 279, bottom 276, below 527, parity counterclockwise, type tetrahedral }, tetrahedral { center 289, above 125, top 291, bottom 299, below 551, parity clockwise, type tetrahedral }, tetrahedral { center 306, above 129, top 311, bottom 312, below 573, parity clockwise, type tetrahedral }, tetrahedral { center 310, above 133, top 313, bottom 309, below 577, parity counterclockwise, type tetrahedral }, tetrahedral { center 316, above 134, top 317, bottom 315, below 588, parity counterclockwise, type tetrahedral }, tetrahedral { center 320, above 135, top 322, bottom 319, below 597, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 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{ -335539, 10, -4 }, { -353268, 10, -4 }, { -361195, 10, -4 }, { 378977, 10, -4 }, { -355752, 10, -4 }, { -339928, 10, -4 }, { -336686, 10, -4 }, { -360519, 10, -4 }, { -364887, 10, -4 }, { -346409, 10, -4 }, { -349651, 10, -4 }, { -378977, 10, -4 }, { -374609, 10, -4 }, { -33163, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wavy, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 124, 124, 127, 127, 137, 141, 147, 150, 151, 153, 155, 164, 166, 167, 172, 179, 181, 183, 187, 199, 199, 202, 203, 206, 207, 208, 212, 213, 219, 220, 222, 231, 234, 235, 236, 237, 248, 250, 251, 252, 260, 263, 265, 271, 274, 274, 275, 278, 278, 285, 287, 287, 289, 290, 292, 292, 294, 296, 298, 301, 304, 305, 306, 310, 316, 320 }, aid2 { 282, 285, 295, 296, 146, 148, 81, 82, 79, 80, 83, 86, 84, 85, 89, 173, 88, 92, 90, 206, 207, 99, 95, 212, 213, 96, 217, 217, 103, 101, 102, 107, 105, 44, 108, 106, 109, 114, 113, 111, 117, 115, 118, 116, 278, 282, 122, 285, 290, 294, 292, 295, 125, 298, 296, 301, 300, 304, 300, 305, 308, 308, 129, 133, 134, 135 } } } } } }, 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 { 118, 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 82 }, { 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 75 }, { 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 154 }, { 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 '00000371F07FFE00780000000000000000000000000162C58B103060 C000000000005801FE00001E04100800000D3CE5DE06BFCEF3C99604A80335F77C00828021B122 2009D9A1BE6C988A76FEC2D9B397700866F613D8D807FFDFE28EA0000000000200004000000000 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2 -[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2 -[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2 -[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)- 1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2 -[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]-5-oxo- pentanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoy l]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hexan oyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbon yl]amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino ]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl] amino]-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3 -(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]oxy-2-[[(2S )-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]a mino]-3-carboxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)pro panoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-ca rbonyl]amino]-3-carboxy-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]- 4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hyd roxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoy l]amino]butanedioic 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2 -[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)- 2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino- 2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[[(2S )-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S) -2-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-1-oxobutyl]amino]-1, 5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbami midamido-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-1-oxoeth yl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-3-me rcapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1,4 -dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3 -mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amin o]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1- oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethoxy]-2-[[(2S)-2-[[(2S,3 R)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3 -carboxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopr opyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidiny l]-oxomethyl]amino]-3-carboxy-1-oxopropyl]amino]-3-(4H-imidazol-4-yl)-1-oxopro pyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl ]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopro pyl]amino]-1-oxohexyl]amino]butanedioic 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2 S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[ (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S< /I>)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2 S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S )-4-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-ami no-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2< I>R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]ami no]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-carbamimid amidopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl ]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidin e-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoy l]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropan oyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acety l]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]ac etyl]oxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-h ydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-ox opentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amin o]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]- 3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpro panoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]am ino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]butanedioic 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2 -[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2 -[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2 -[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)- 1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2 -[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-5-oxope ntanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentan oyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hexa noyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbony l]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3- sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]- 5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-ind ol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxy-2-[[(2S)-2-[[(2S ,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-car boxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino] -3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3 -carboxypropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]am ino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino ]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]butanedioic 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 "(2S)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S) -2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2 S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-azan yl-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-4-azanyl-2-[ [(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[ (2S)-2-[2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanyliden e-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino ]ethanoylamino]-5-carbamimidamido-pentanoyl]amino]-5-oxidanylidene-pentanoyl]a mino]propanoyl]amino]ethanoylamino]ethanoylamino]hexanoyl]amino]-4-methyl-pent anoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylide ne-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3 -sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]am ino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoy lamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylo xy]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-oxida nyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene -pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]ami no]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanyli dene-butanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxidanylidene-buta noyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxi danyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]am ino]hexanoyl]amino]butanedioic 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2 -[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2 -[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2 -[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)- 1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2 -[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]-5-keto -pentanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]-5-guanidino-pentano yl]amino]-5-keto-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hex anoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-4-ke to-butanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto -propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-ket o-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol- 3-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]oxy-2-[[(2S)-2-[[(2S,3 R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-car boxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami no]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-carboxy-pr opanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-keto-butanoyl]amino]-3-m ercapto-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4- keto-butanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]succinic 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/C188H282N60O68S8/c1-82(2)48-105(224-169(296)111(5 4-135(197)259)229-170(297)114(57-138(200)262)231-182(309)130-26-17-47-248(130) 186(313)128(80-324)245-165(292)106(49-83(3)4)223-158(285)97(22-11-13-43-189)21 4-140(264)65-207-139(263)64-208-150(277)84(5)213-156(283)100(32-37-131(193)255 )219-157(284)98(24-15-45-204-188(201)202)215-141(265)66-210-154(281)121(73-317 )238-163(290)101(33-38-132(194)256)217-151(278)93(191)31-41-143(267)268)164(29 1)240-127(79-323)181(308)244-125(77-321)179(306)236-118(70-250)175(302)221-102 (34-39-133(195)257)160(287)226-108(51-87-61-205-95-20-9-7-18-91(87)95)153(280) 209-67-142(266)216-109(52-88-62-206-96-21-10-8-19-92(88)96)167(294)239-122(74- 318)155(282)211-68-148(276)316-147(275)42-36-104(220-173(300)116(59-145(271)27 2)233-184(311)149(85(6)253)246-152(279)94(192)69-249)161(288)225-107(50-86-27- 29-90(254)30-28-86)166(293)241-126(78-322)180(307)237-120(72-252)185(312)247-4 6-16-25-129(247)183(310)232-115(58-144(269)270)174(301)227-110(53-89-63-203-81 -212-89)168(295)228-112(55-136(198)260)171(298)243-124(76-320)178(305)222-103( 35-40-134(196)258)162(289)235-119(71-251)176(303)230-113(56-137(199)261)172(29 9)242-123(75-319)177(304)218-99(23-12-14-44-190)159(286)234-117(187(314)315)60 -146(273)274/h7-10,18-21,27-30,61-63,81-85,89,93-94,97-130,149,205-206,249-254 ,317-324H,11-17,22-26,31-60,64-80,189-192H2,1-6H3,(H2,193,255)(H2,194,256)(H2, 195,257)(H2,196,258)(H2,197,259)(H2,198,260)(H2,199,261)(H2,200,262)(H,207,263 )(H,208,277)(H,209,280)(H,210,281)(H,211,282)(H,213,283)(H,214,264)(H,215,265) (H,216,266)(H,217,278)(H,218,304)(H,219,284)(H,220,300)(H,221,302)(H,222,305)( H,223,285)(H,224,296)(H,225,288)(H,226,287)(H,227,301)(H,228,295)(H,229,297)(H ,230,303)(H,231,309)(H,232,310)(H,233,311)(H,234,286)(H,235,289)(H,236,306)(H, 237,307)(H,238,290)(H,239,294)(H,240,291)(H,241,293)(H,242,299)(H,243,298)(H,2 44,308)(H,245,292)(H,246,279)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,31 4,315)(H4,201,202,204)/t84-,85+,89?,93-,94-,97-,98-,99-,100-,101-,102-,103-,10 4-,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-,149-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WKMZPSWMEXVKKG-XITFREQTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -365, 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 "4725.8285724" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C188H282N60O68S8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4727" }, { 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(CS)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC( =O)N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC( CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CS)C(=O)NCC(=O)OC (=O)CCC(C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CS)C(=O)NC(CO)C(=O)N7CCCC7C(=O)NC(CC(= O)O)C(=O)NC(CC8C=NC=N8)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CO) C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC(=O) O)NC(=O)C(C(C)O)NC(=O)C(CO)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CCC (=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)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@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)OC( =O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](CC3=CNC4= CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC (=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(= O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC (=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC C(=O)N)NC(=O)[C@H](CCC(=O)O)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CS)C(= O)N[C@@H](CO)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC8C=NC=N8)C(=O )N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[ C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)N C(=O)[C@H](CO)N)O" }, { 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 { 21, 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 "4723.8218627" } }, count { heavy-atom 324, atom-chiral 40, atom-chiral-def 39, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }