PC-Compounds ::= { { id { id cid 56841989 }, 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 }, element { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 37, 38, 39, 39, 40, 41, 42, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 51, 52, 53, 54, 54, 55, 56, 56, 57, 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, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 109, 109, 109, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 122, 122, 123, 123, 123, 125, 125, 125, 126, 126, 126, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 143, 143, 143, 144, 144, 144, 145, 145, 147, 147, 147, 148, 148, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 155, 155, 156, 156, 159, 160, 160, 161, 161, 161, 162, 162, 163, 163, 165, 165, 165, 166, 166, 168, 168, 168, 170, 171, 171, 171, 172, 172, 172, 173, 173, 174, 174, 174, 175, 175, 175, 177, 177, 177, 178, 178, 178, 179, 179, 179, 182, 182, 182, 184, 184, 184, 185, 185, 185, 186, 186, 186, 187, 187, 187, 188, 188, 188, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 198, 198, 198, 200, 200, 200, 202, 202, 202, 203, 203, 204, 204, 204, 205, 205, 205, 207, 207, 208, 208, 208, 210, 210, 211, 211, 212, 212, 212, 214, 214, 214, 215, 215, 215, 216, 216, 216, 217, 217, 217, 218, 218, 219, 219, 220, 220, 220, 221, 221, 224, 224, 224, 225, 225, 225, 226, 226, 226, 228, 228, 228, 229, 229, 229, 230, 230, 230, 232, 232, 232, 233, 233, 233, 234, 234, 234, 235, 235, 235, 237, 237, 238, 238, 239, 239, 240, 240, 240, 241, 241, 241, 242, 242, 242, 244, 244, 244, 246, 246, 246, 247, 247, 247, 249, 249, 249, 250, 250, 250, 251, 251, 251, 252, 252, 252, 253, 253, 253, 254, 254, 254, 255, 255, 255, 256, 256, 257, 257, 258, 258, 258, 259, 259, 259, 260, 260, 260, 262, 262, 262, 266, 266, 266, 268, 268, 268, 271, 271, 271, 272, 272, 273, 273, 273, 274, 274, 274, 275, 275, 275, 276, 276, 277, 277, 279, 279, 280, 280, 280, 281, 282, 282, 282, 283, 283, 283, 284, 284, 285, 285, 286, 286, 286, 288, 289, 289, 290, 290, 291, 291, 294, 294, 294, 295, 297, 297, 297, 300, 300, 302, 302, 303, 303, 304, 304, 305, 305 }, aid2 { 121, 124, 127, 128, 129, 142, 146, 149, 157, 386, 157, 158, 159, 164, 394, 166, 398, 167, 169, 170, 176, 180, 420, 180, 181, 183, 189, 429, 189, 191, 430, 190, 192, 433, 191, 192, 197, 199, 201, 206, 213, 222, 518, 223, 227, 231, 239, 550, 236, 243, 245, 248, 265, 568, 261, 263, 264, 267, 269, 270, 277, 576, 278, 287, 292, 585, 293, 299, 594, 299, 306, 600, 113, 115, 121, 117, 122, 129, 119, 128, 326, 123, 127, 327, 124, 132, 330, 136, 140, 146, 142, 144, 357, 133, 358, 359, 150, 154, 159, 145, 372, 373, 149, 161, 376, 158, 165, 382, 160, 170, 387, 167, 172, 390, 169, 174, 396, 173, 183, 403, 176, 178, 408, 181, 185, 414, 190, 195, 427, 197, 198, 434, 199, 440, 441, 201, 204, 442, 203, 209, 448, 206, 208, 449, 209, 463, 464, 216, 223, 465, 213, 229, 467, 209, 468, 214, 231, 469, 227, 230, 488, 226, 236, 489, 224, 245, 492, 242, 243, 513, 241, 264, 523, 248, 259, 530, 252, 261, 531, 244, 270, 532, 254, 267, 534, 263, 266, 539, 278, 280, 556, 269, 563, 564, 276, 296, 567, 281, 295, 569, 279, 298, 571, 287, 294, 577, 288, 295, 291, 301, 582, 293, 583, 584, 296, 586, 587, 296, 588, 298, 589, 590, 298, 591, 301, 597, 598, 301, 599, 114, 124, 307, 116, 308, 309, 116, 310, 311, 312, 313, 118, 127, 314, 120, 315, 316, 121, 125, 317, 122, 318, 319, 320, 321, 126, 128, 322, 130, 323, 324, 131, 134, 325, 133, 135, 328, 329, 143, 331, 332, 137, 142, 333, 138, 334, 335, 336, 337, 145, 338, 339, 139, 149, 340, 147, 341, 342, 148, 343, 344, 141, 345, 346, 141, 347, 348, 349, 350, 351, 352, 353, 146, 151, 354, 355, 356, 157, 360, 361, 155, 156, 152, 158, 362, 363, 364, 365, 153, 366, 367, 154, 368, 369, 370, 371, 162, 374, 163, 375, 160, 166, 377, 167, 378, 379, 164, 380, 164, 381, 168, 169, 383, 384, 385, 171, 388, 389, 173, 180, 391, 392, 175, 176, 393, 179, 395, 177, 181, 397, 182, 399, 400, 184, 401, 402, 183, 186, 404, 405, 406, 407, 189, 409, 410, 191, 411, 412, 187, 190, 413, 192, 415, 416, 188, 417, 418, 193, 194, 419, 421, 422, 423, 424, 425, 426, 196, 197, 428, 199, 431, 432, 200, 201, 435, 202, 436, 437, 203, 438, 439, 443, 444, 205, 206, 445, 207, 446, 447, 210, 211, 212, 213, 450, 218, 451, 219, 452, 221, 453, 454, 215, 223, 455, 217, 456, 457, 220, 227, 458, 232, 233, 459, 222, 461, 222, 462, 234, 235, 460, 237, 238, 225, 236, 466, 228, 470, 471, 231, 240, 472, 246, 247, 473, 248, 251, 474, 239, 243, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 256, 490, 257, 491, 262, 493, 269, 494, 495, 245, 255, 496, 250, 263, 497, 249, 261, 498, 499, 500, 501, 502, 503, 504, 253, 505, 506, 260, 507, 508, 510, 511, 512, 258, 267, 509, 274, 275, 514, 264, 268, 515, 272, 516, 517, 265, 521, 265, 522, 271, 519, 520, 270, 277, 524, 276, 525, 526, 527, 528, 529, 273, 278, 533, 281, 535, 536, 279, 537, 538, 284, 285, 282, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 551, 552, 553, 554, 283, 287, 555, 288, 293, 557, 558, 286, 559, 560, 289, 561, 290, 562, 291, 565, 566, 570, 292, 572, 292, 573, 574, 575, 297, 299, 578, 579, 300, 580, 581, 302, 303, 304, 592, 305, 593, 306, 595, 306, 596 }, order { double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, single, single, double, double, double, double, single, single, double, double, double, single, single, double, single, single, double, single, single, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 113, above 59, top 114, bottom 124, below 307, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 60, top 118, bottom 127, below 314, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 61, top 125, bottom 121, below 317, parity counterclockwise, type tetrahedral }, tetrahedral { center 123, above 62, top 126, bottom 128, below 322, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 123, top 134, bottom 131, below 325, parity counterclockwise, type tetrahedral }, tetrahedral { center 132, above 63, top 137, bottom 142, below 333, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 66, top 138, bottom 129, below 334, parity counterclockwise, type tetrahedral }, tetrahedral { center 136, above 64, top 139, bottom 149, below 340, parity clockwise, type tetrahedral }, tetrahedral { center 144, above 65, top 151, bottom 146, below 354, parity counterclockwise, type tetrahedral }, tetrahedral { center 150, above 67, top 152, bottom 158, below 362, parity clockwise, type tetrahedral }, tetrahedral { center 160, above 71, top 166, bottom 159, below 377, parity counterclockwise, type tetrahedral }, tetrahedral { center 165, above 70, top 168, bottom 169, below 383, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 72, top 175, bottom 176, below 393, parity clockwise, type tetrahedral }, tetrahedral { center 173, above 74, top 179, bottom 170, below 395, parity counterclockwise, type tetrahedral }, tetrahedral { center 174, above 73, top 177, bottom 181, below 397, parity clockwise, type tetrahedral }, tetrahedral { center 178, above 75, top 186, bottom 183, below 404, parity counterclockwise, type tetrahedral }, tetrahedral { center 185, above 76, top 187, bottom 190, below 413, parity clockwise, type tetrahedral }, tetrahedral { center 195, above 77, top 196, bottom 197, below 428, parity clockwise, type tetrahedral }, tetrahedral { center 198, above 78, top 200, bottom 201, below 435, parity clockwise, type tetrahedral }, tetrahedral { center 204, above 80, top 205, bottom 206, below 445, parity clockwise, type tetrahedral }, tetrahedral { center 208, above 82, top 212, bottom 213, below 450, parity clockwise, type tetrahedral }, tetrahedral { center 214, above 87, top 215, bottom 223, below 455, parity clockwise, type tetrahedral }, tetrahedral { center 216, above 84, top 220, bottom 227, below 458, parity clockwise, type tetrahedral }, tetrahedral { center 224, above 90, top 225, bottom 236, below 466, parity clockwise, type tetrahedral }, tetrahedral { center 226, above 89, top 240, bottom 231, below 472, parity counterclockwise, type tetrahedral }, tetrahedral { center 229, above 85, top 251, bottom 248, below 474, parity counterclockwise, type tetrahedral }, tetrahedral { center 230, above 88, top 239, bottom 243, below 475, parity clockwise, type tetrahedral }, tetrahedral { center 239, above 39, top 230, bottom 262, below 493, parity clockwise, type tetrahedral }, tetrahedral { center 241, above 92, top 255, bottom 245, below 496, parity counterclockwise, type tetrahedral }, tetrahedral { center 242, above 91, top 250, bottom 263, below 497, parity clockwise, type tetrahedral }, tetrahedral { center 244, above 95, top 249, bottom 261, below 498, parity clockwise, type tetrahedral }, tetrahedral { center 252, above 94, top 258, bottom 267, below 509, parity clockwise, type tetrahedral }, tetrahedral { center 254, above 96, top 268, bottom 264, below 515, parity counterclockwise, type tetrahedral }, tetrahedral { center 259, above 93, top 277, bottom 270, below 524, parity counterclockwise, type tetrahedral }, tetrahedral { center 266, above 97, top 273, bottom 278, below 533, parity clockwise, type tetrahedral }, tetrahedral { center 280, above 98, top 283, bottom 287, below 555, parity clockwise, type tetrahedral }, tetrahedral { center 294, above 103, top 297, bottom 299, below 578, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600 }, conformers { { x { { 25756, 10, -3 }, { 245764, 10, -4 }, { 309237, 10, -4 }, { 280786, 10, -4 }, { 322192, 10, -4 }, { 210268, 10, -4 }, { 215222, 10, -4 }, { 21239, 10, -3 }, { 261945, 10, -4 }, { 251764, 10, -4 }, { 155318, 10, -4 }, { 158324, 10, -4 }, { 38088, 10, -3 }, { 178398, 10, -4 }, { 193338, 10, -4 }, { 129337, 10, -4 }, { 18818, 10, -3 }, { 223193, 10, -4 }, { 137998, 10, -4 }, { 120677, 10, -4 }, { 102017, 10, -4 }, { 220614, 10, -4 }, { 173775, 10, -4 }, { 177376, 10, -4 }, { 87017, 10, -4 }, { 74696, 10, -4 }, { 243267, 10, -4 }, { 102017, 10, -4 }, { 230396, 10, -4 }, { 47376, 10, -4 }, { 38716, 10, -4 }, { 77331, 10, -4 }, { 104651, 10, -4 }, { 131972, 10, -4 }, { 130632, 10, -4 }, { 211299, 10, -4 }, { 183978, 10, -4 }, { 238619, 10, -4 }, { 156658, 10, -4 }, { 26594, 10, -3 }, { 156658, 10, -4 }, { 295895, 10, -4 }, { 159292, 10, -4 }, { 157953, 10, -4 }, { 213933, 10, -4 }, { 129337, 10, -4 }, { 268574, 10, -4 }, { 241254, 10, -4 }, { 229959, 10, -4 }, { 186613, 10, -4 }, { 186613, 10, -4 }, { 102017, 10, -4 }, { 74696, 10, -4 }, { 321876, 10, -4 }, { 110677, 10, -4 }, { 38716, 10, -4 }, { 47376, 10, -4 }, { 21395, 10, -4 }, { 24738, 10, -3 }, { 325793, 10, -4 }, { 273741, 10, -4 }, { 299056, 10, -4 }, { 228539, 10, -4 }, { 197996, 10, -4 }, { 217313, 10, -4 }, { 345356, 10, -4 }, { 171196, 10, -4 }, { 27765, 10, -3 }, { 199518, 10, -4 }, { 146658, 10, -4 }, { 184579, 10, -4 }, { 209811, 10, -4 }, { 119337, 10, -4 }, { 204141, 10, -4 }, { 210322, 10, -4 }, { 92017, 10, -4 }, { 64696, 10, -4 }, { 6001, 10, -3 }, { 47376, 10, -4 }, { 87331, 10, -4 }, { 4269, 10, -3 }, { 114651, 10, -4 }, { 25369, 10, -4 }, { 201299, 10, -4 }, { 141972, 10, -4 }, { 3403, 10, -3 }, { 228619, 10, -4 }, { 173978, 10, -4 }, { 25594, 10, -3 }, { 28326, 10, -3 }, { 146658, 10, -4 }, { 278574, 10, -4 }, { 169292, 10, -4 }, { 223933, 10, -4 }, { 196613, 10, -4 }, { 251254, 10, -4 }, { 119337, 10, -4 }, { 92017, 10, -4 }, { 23362, 10, -3 }, { 120677, 10, -4 }, { 26962, 10, -3 }, { 249914, 10, -4 }, { 64696, 10, -4 }, { 284401, 10, -4 }, { 66036, 10, -4 }, { 93356, 10, -4 }, { 103357, 10, -4 }, { 112017, 10, -4 }, { 267235, 10, -4 }, { 258574, 10, -4 }, { 48716, 10, -4 }, { 57376, 10, -4 }, { 238719, 10, -4 }, { 231288, 10, -4 }, { 2453, 10, -2 }, { 235355, 10, -4 }, { 316282, 10, -4 }, { 316282, 10, -4 }, { 264605, 10, -4 }, { 325793, 10, -4 }, { 256515, 10, -4 }, { 33167, 10, -3 }, { 290966, 10, -4 }, { 237674, 10, -4 }, { 26356, 10, -3 }, { 292012, 10, -4 }, { 308192, 10, -4 }, { 281831, 10, -4 }, { 328883, 10, -4 }, { 27165, 10, -3 }, { 301147, 10, -4 }, { 227493, 10, -4 }, { 338664, 10, -4 }, { 283921, 10, -4 }, { 270605, 10, -4 }, { 195917, 10, -4 }, { 235583, 10, -4 }, { 341754, 10, -4 }, { 185972, 10, -4 }, { 189336, 10, -4 }, { 181905, 10, -4 }, { 218358, 10, -4 }, { 302192, 10, -4 }, { 208177, 10, -4 }, { 278695, 10, -4 }, { 207132, 10, -4 }, { 244719, 10, -4 }, { 351536, 10, -4 }, { 202609, 10, -4 }, { 165318, 10, -4 }, { 200087, 10, -4 }, { 171196, 10, -4 }, { 180706, 10, -4 }, { 180706, 10, -4 }, { 354626, 10, -4 }, { 358227, 10, -4 }, { 252809, 10, -4 }, { 155318, 10, -4 }, { 168106, 10, -4 }, { 174797, 10, -4 }, { 20621, 10, -3 }, { 364408, 10, -4 }, { 368009, 10, -4 }, { 371099, 10, -4 }, { 137998, 10, -4 }, { 171707, 10, -4 }, { 20312, 10, -3 }, { 137998, 10, -4 }, { 129337, 10, -4 }, { 19127, 10, -3 }, { 129337, 10, -4 }, { 206721, 10, -4 }, { 201051, 10, -4 }, { 110677, 10, -4 }, { 196939, 10, -4 }, { 213412, 10, -4 }, { 110677, 10, -4 }, { 217013, 10, -4 }, { 207743, 10, -4 }, { 129337, 10, -4 }, { 102017, 10, -4 }, { 190248, 10, -4 }, { 213923, 10, -4 }, { 102017, 10, -4 }, { 83356, 10, -4 }, { 226795, 10, -4 }, { 83356, 10, -4 }, { 74696, 10, -4 }, { 180466, 10, -4 }, { 74696, 10, -4 }, { 97017, 10, -4 }, { 233486, 10, -4 }, { 74696, 10, -4 }, { 66036, 10, -4 }, { 56036, 10, -4 }, { 56036, 10, -4 }, { 47376, 10, -4 }, { 68671, 10, -4 }, { 47376, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 95991, 10, -4 }, { 95991, 10, -4 }, { 104651, 10, -4 }, { 104651, 10, -4 }, { 123312, 10, -4 }, { 3403, 10, -3 }, { 104651, 10, -4 }, { 113312, 10, -4 }, { 123312, 10, -4 }, { 131972, 10, -4 }, { 219959, 10, -4 }, { 219959, 10, -4 }, { 192639, 10, -4 }, { 211299, 10, -4 }, { 113312, 10, -4 }, { 121972, 10, -4 }, { 192639, 10, -4 }, { 131972, 10, -4 }, { 121972, 10, -4 }, { 211299, 10, -4 }, { 2746, 10, -2 }, { 2746, 10, -2 }, { 24728, 10, -3 }, { 183978, 10, -4 }, { 28326, 10, -3 }, { 150632, 10, -4 }, { 165318, 10, -4 }, { 238619, 10, -4 }, { 211299, 10, -4 }, { 202639, 10, -4 }, { 201299, 10, -4 }, { 183978, 10, -4 }, { 26594, 10, -3 }, { 131972, 10, -4 }, { 140632, 10, -4 }, { 165318, 10, -4 }, { 24728, 10, -3 }, { 287235, 10, -4 }, { 137998, 10, -4 }, { 156658, 10, -4 }, { 205273, 10, -4 }, { 295895, 10, -4 }, { 28326, 10, -3 }, { 291921, 10, -4 }, { 159292, 10, -4 }, { 205273, 10, -4 }, { 137998, 10, -4 }, { 150632, 10, -4 }, { 232594, 10, -4 }, { 213933, 10, -4 }, { 259914, 10, -4 }, { 287235, 10, -4 }, { 140632, 10, -4 }, { 149292, 10, -4 }, { 232594, 10, -4 }, { 177953, 10, -4 }, { 129337, 10, -4 }, { 213933, 10, -4 }, { 173978, 10, -4 }, { 129337, 10, -4 }, { 268574, 10, -4 }, { 149292, 10, -4 }, { 110677, 10, -4 }, { 241254, 10, -4 }, { 259914, 10, -4 }, { 238619, 10, -4 }, { 186613, 10, -4 }, { 241254, 10, -4 }, { 295895, 10, -4 }, { 110677, 10, -4 }, { 213933, 10, -4 }, { 222594, 10, -4 }, { 129337, 10, -4 }, { 177953, 10, -4 }, { 102017, 10, -4 }, { 241254, 10, -4 }, { 83356, 10, -4 }, { 268574, 10, -4 }, { 102017, 10, -4 }, { 83356, 10, -4 }, { 295895, 10, -4 }, { 304555, 10, -4 }, { 74696, 10, -4 }, { 74696, 10, -4 }, { 27771, 10, -3 }, { 304555, 10, -4 }, { 313215, 10, -4 }, { 74696, 10, -4 }, { 313215, 10, -4 }, { 102017, 10, -4 }, { 56036, 10, -4 }, { 279401, 10, -4 }, { 112017, 10, -4 }, { 56036, 10, -4 }, { 258574, 10, -4 }, { 47376, 10, -4 }, { 47376, 10, -4 }, { 57376, 10, -4 }, { 47376, 10, -4 }, { 38716, 10, -4 }, { 38716, 10, -4 }, { 30055, 10, -4 }, { 30055, 10, -4 }, { 243919, 10, -4 }, { 227644, 10, -4 }, { 225919, 10, -4 }, { 2453, 10, -2 }, { 251467, 10, -4 }, { 229459, 10, -4 }, { 236644, 10, -4 }, { 317252, 10, -4 }, { 310116, 10, -4 }, { 314993, 10, -4 }, { 265253, 10, -4 }, { 323271, 10, -4 }, { 331162, 10, -4 }, { 336278, 10, -4 }, { 336278, 10, -4 }, { 29663, 10, -3 }, { 2576, 10, -2 }, { 260842, 10, -4 }, { 29266, 10, -3 }, { 274389, 10, -4 }, { 298408, 10, -4 }, { 27761, 10, -3 }, { 274368, 10, -4 }, { 223523, 10, -4 }, { 302647, 10, -4 }, { 307332, 10, -4 }, { 233157, 10, -4 }, { 344729, 10, -4 }, { 287566, 10, -4 }, { 278906, 10, -4 }, { 280277, 10, -4 }, { 264645, 10, -4 }, { 267887, 10, -4 }, { 201906, 10, -4 }, { 23905, 10, -3 }, { 231124, 10, -4 }, { 341538, 10, -4 }, { 335615, 10, -4 }, { 187261, 10, -4 }, { 180075, 10, -4 }, { 184729, 10, -4 }, { 19298, 10, -3 }, { 176535, 10, -4 }, { 17826, 10, -3 }, { 308358, 10, -4 }, { 30284, 10, -3 }, { 296026, 10, -4 }, { 208825, 10, -4 }, { 284655, 10, -4 }, { 281413, 10, -4 }, { 222328, 10, -4 }, { 34344, 10, -3 }, { 35142, 10, -3 }, { 241252, 10, -4 }, { 249179, 10, -4 }, { 162503, 10, -4 }, { 196443, 10, -4 }, { 195071, 10, -4 }, { 203731, 10, -4 }, { 165827, 10, -4 }, { 173718, 10, -4 }, { 181996, 10, -4 }, { 186873, 10, -4 }, { 186873, 10, -4 }, { 181996, 10, -4 }, { 282666, 10, -4 }, { 271986, 10, -4 }, { 350478, 10, -4 }, { 356311, 10, -4 }, { 193454, 10, -4 }, { 178946, 10, -4 }, { 210027, 10, -4 }, { 211684, 10, -4 }, { 366323, 10, -4 }, { 372157, 10, -4 }, { 146658, 10, -4 }, { 143367, 10, -4 }, { 16789, 10, -3 }, { 166233, 10, -4 }, { 26696, 10, -3 }, { 186494, 10, -4 }, { 140118, 10, -4 }, { 144103, 10, -4 }, { 215875, 10, -4 }, { 127217, 10, -4 }, { 123231, 10, -4 }, { 202572, 10, -4 }, { 385029, 10, -4 }, { 196903, 10, -4 }, { 124707, 10, -4 }, { 116046, 10, -4 }, { 176482, 10, -4 }, { 199262, 10, -4 }, { 191681, 10, -4 }, { 116783, 10, -4 }, { 112798, 10, -4 }, { 199993, 10, -4 }, { 210949, 10, -4 }, { 21235, 10, -3 }, { 211891, 10, -4 }, { 203135, 10, -4 }, { 204257, 10, -4 }, { 187925, 10, -4 }, { 195506, 10, -4 }, { 95911, 10, -4 }, { 106401, 10, -4 }, { 88726, 10, -4 }, { 97386, 10, -4 }, { 224472, 10, -4 }, { 232052, 10, -4 }, { 85477, 10, -4 }, { 89462, 10, -4 }, { 74696, 10, -4 }, { 137998, 10, -4 }, { 68496, 10, -4 }, { 74696, 10, -4 }, { 80896, 10, -4 }, { 69136, 10, -4 }, { 60667, 10, -4 }, { 62936, 10, -4 }, { 70066, 10, -4 }, { 61405, 10, -4 }, { 175691, 10, -4 }, { 83917, 10, -4 }, { 62142, 10, -4 }, { 58157, 10, -4 }, { 245183, 10, -4 }, { 6538, 10, -3 }, { 63301, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 42006, 10, -4 }, { 52745, 10, -4 }, { 927, 10, -2 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 90622, 10, -4 }, { 89885, 10, -4 }, { 93871, 10, -4 }, { 4269, 10, -3 }, { 120021, 10, -4 }, { 117942, 10, -4 }, { 99282, 10, -4 }, { 113312, 10, -4 }, { 121191, 10, -4 }, { 117206, 10, -4 }, { 225328, 10, -4 }, { 226065, 10, -4 }, { 22208, 10, -3 }, { 192639, 10, -4 }, { 211299, 10, -4 }, { 198008, 10, -4 }, { 113312, 10, -4 }, { 127341, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 206668, 10, -4 }, { 279969, 10, -4 }, { 147341, 10, -4 }, { 2866, 10, -3 }, { 233989, 10, -4 }, { 27248, 10, -3 }, { 268494, 10, -4 }, { 24728, 10, -3 }, { 277891, 10, -4 }, { 145263, 10, -4 }, { 165318, 10, -4 }, { 217499, 10, -4 }, { 211299, 10, -4 }, { 205099, 10, -4 }, { 199539, 10, -4 }, { 197269, 10, -4 }, { 205739, 10, -4 }, { 198199, 10, -4 }, { 206668, 10, -4 }, { 204399, 10, -4 }, { 180878, 10, -4 }, { 178609, 10, -4 }, { 187078, 10, -4 }, { 179348, 10, -4 }, { 261309, 10, -4 }, { 126603, 10, -4 }, { 140632, 10, -4 }, { 28863, 10, -3 }, { 165318, 10, -4 }, { 2494, 10, -2 }, { 253385, 10, -4 }, { 281865, 10, -4 }, { 137998, 10, -4 }, { 205273, 10, -4 }, { 28946, 10, -3 }, { 28326, 10, -3 }, { 27706, 10, -3 }, { 288821, 10, -4 }, { 29729, 10, -3 }, { 295021, 10, -4 }, { 199167, 10, -4 }, { 203153, 10, -4 }, { 140118, 10, -4 }, { 144103, 10, -4 }, { 227224, 10, -4 }, { 144432, 10, -4 }, { 150632, 10, -4 }, { 156832, 10, -4 }, { 152027, 10, -4 }, { 213933, 10, -4 }, { 254545, 10, -4 }, { 285114, 10, -4 }, { 281129, 10, -4 }, { 130632, 10, -4 }, { 230473, 10, -4 }, { 226488, 10, -4 }, { 140632, 10, -4 }, { 154662, 10, -4 }, { 283944, 10, -4 }, { 172583, 10, -4 }, { 127217, 10, -4 }, { 123231, 10, -4 }, { 177078, 10, -4 }, { 179348, 10, -4 }, { 170878, 10, -4 }, { 174662, 10, -4 }, { 229303, 10, -4 }, { 201982, 10, -4 }, { 116046, 10, -4 }, { 256623, 10, -4 }, { 253808, 10, -4 }, { 257794, 10, -4 }, { 243374, 10, -4 }, { 24736, 10, -3 }, { 124707, 10, -4 }, { 116783, 10, -4 }, { 112798, 10, -4 }, { 207733, 10, -4 }, { 213933, 10, -4 }, { 220133, 10, -4 }, { 225694, 10, -4 }, { 227963, 10, -4 }, { 219494, 10, -4 }, { 131458, 10, -4 }, { 135443, 10, -4 }, { 156658, 10, -4 }, { 175832, 10, -4 }, { 171847, 10, -4 }, { 239133, 10, -4 }, { 235148, 10, -4 }, { 83356, 10, -4 }, { 97386, 10, -4 }, { 95911, 10, -4 }, { 99896, 10, -4 }, { 85477, 10, -4 }, { 89462, 10, -4 }, { 290526, 10, -4 }, { 304555, 10, -4 }, { 236719, 10, -4 }, { 22742, 10, -3 }, { 72576, 10, -4 }, { 6859, 10, -3 }, { 120677, 10, -4 }, { 157953, 10, -4 }, { 265012, 10, -4 }, { 278999, 10, -4 }, { 249914, 10, -4 }, { 304555, 10, -4 }, { 318585, 10, -4 }, { 76817, 10, -4 }, { 80802, 10, -4 }, { 186613, 10, -4 }, { 70066, 10, -4 }, { 61405, 10, -4 }, { 281923, 10, -4 }, { 62142, 10, -4 }, { 58157, 10, -4 }, { 66036, 10, -4 }, { 93356, 10, -4 }, { 87987, 10, -4 }, { 327245, 10, -4 }, { 97987, 10, -4 }, { 103357, 10, -4 }, { 117386, 10, -4 }, { 272604, 10, -4 }, { 267235, 10, -4 }, { 253205, 10, -4 }, { 52745, 10, -4 }, { 38716, 10, -4 }, { 33346, 10, -4 }, { 38716, 10, -4 }, { 24686, 10, -4 }, { 43346, 10, -4 }, { 48716, 10, -4 }, { 62745, 10, -4 }, { 21395, 10, -4 } }, y { { -122477, 10, -4 }, { -115667, 10, -4 }, { -127909, 10, -4 }, { -150056, 10, -4 }, { -1237, 10, -2 }, { -109343, 10, -4 }, { -73629, 10, -4 }, { -60306, 10, -4 }, { -103911, 10, -4 }, { -89899, 10, -4 }, { -7664, 10, -4 }, { 22016, 10, -4 }, { -111225, 10, -4 }, { 4431, 10, -3 }, { -29695, 10, -4 }, { 17336, 10, -4 }, { 42231, 10, -4 }, { -948, 10, -3 }, { -27664, 10, -4 }, { -27664, 10, -4 }, { -7664, 10, -4 }, { 26483, 10, -4 }, { -25537, 10, -4 }, { -8595, 10, -4 }, { 30996, 10, -4 }, { 17336, 10, -4 }, { 12814, 10, -4 }, { 39657, 10, -4 }, { 24404, 10, -4 }, { -7664, 10, -4 }, { 17336, 10, -4 }, { 62336, 10, -4 }, { 87336, 10, -4 }, { 62336, 10, -4 }, { 42336, 10, -4 }, { 132336, 10, -4 }, { 157336, 10, -4 }, { 157336, 10, -4 }, { 162336, 10, -4 }, { 132336, 10, -4 }, { 132336, 10, -4 }, { 62336, 10, -4 }, { 87336, 10, -4 }, { 107336, 10, -4 }, { 87336, 10, -4 }, { 157336, 10, -4 }, { 87336, 10, -4 }, { 62336, 10, -4 }, { 132336, 10, -4 }, { 62336, 10, -4 }, { 92336, 10, -4 }, { 132336, 10, -4 }, { 157336, 10, -4 }, { 107336, 10, -4 }, { 177336, 10, -4 }, { 147336, 10, -4 }, { 132336, 10, -4 }, { 177336, 10, -4 }, { -13649, 10, -3 }, { -140642, 10, -4 }, { -134233, 10, -4 }, { -141922, 10, -4 }, { -117477, 10, -4 }, { -7544, 10, -3 }, { -9352, 10, -3 }, { -136484, 10, -4 }, { 10426, 10, -4 }, { -179892, 10, -4 }, { -48716, 10, -4 }, { 7336, 10, -4 }, { 25289, 10, -4 }, { -24343, 10, -4 }, { 2336, 10, -4 }, { 21131, 10, -4 }, { 211, 10, -3 }, { 7336, 10, -4 }, { 2336, 10, -4 }, { 72336, 10, -4 }, { 32336, 10, -4 }, { 77336, 10, -4 }, { 92336, 10, -4 }, { 72336, 10, -4 }, { 92336, 10, -4 }, { 147336, 10, -4 }, { 77336, 10, -4 }, { 77336, 10, -4 }, { 142336, 10, -4 }, { 142336, 10, -4 }, { 147336, 10, -4 }, { 142336, 10, -4 }, { 147336, 10, -4 }, { 72336, 10, -4 }, { 72336, 10, -4 }, { 72336, 10, -4 }, { 77336, 10, -4 }, { 77336, 10, -4 }, { 142336, 10, -4 }, { 147336, 10, -4 }, { 118675, 10, -4 }, { 112336, 10, -4 }, { 47391, 10, -4 }, { 107336, 10, -4 }, { 142336, 10, -4 }, { 53972, 10, -4 }, { 112336, 10, -4 }, { 177336, 10, -4 }, { 112336, 10, -4 }, { 127336, 10, -4 }, { 107336, 10, -4 }, { 92336, 10, -4 }, { 112336, 10, -4 }, { 127336, 10, -4 }, { -13149, 10, -3 }, { -138181, 10, -4 }, { -146272, 10, -4 }, { -147317, 10, -4 }, { -143732, 10, -4 }, { -153732, 10, -4 }, { -138301, 10, -4 }, { -156822, 10, -4 }, { -132423, 10, -4 }, { -148732, 10, -4 }, { -136044, 10, -4 }, { -121545, 10, -4 }, { -148246, 10, -4 }, { -126098, 10, -4 }, { -137854, 10, -4 }, { -140111, 10, -4 }, { -131131, 10, -4 }, { -154124, 10, -4 }, { -122031, 10, -4 }, { -107532, 10, -4 }, { -129052, 10, -4 }, { -120221, 10, -4 }, { -164069, 10, -4 }, { -65658, 10, -4 }, { -101654, 10, -4 }, { -119542, 10, -4 }, { -64613, 10, -4 }, { -8044, 10, -3 }, { -73748, 10, -4 }, { -103465, 10, -4 }, { -112086, 10, -4 }, { -89452, 10, -4 }, { -169947, 10, -4 }, { -79507, 10, -4 }, { -105722, 10, -4 }, { -117462, 10, -4 }, { -58227, 10, -4 }, { 2336, 10, -4 }, { -9533, 10, -3 }, { -5754, 10, -4 }, { -2664, 10, -4 }, { 7336, 10, -4 }, { -107952, 10, -4 }, { -124894, 10, -4 }, { -99844, 10, -4 }, { 2336, 10, -4 }, { 19937, 10, -4 }, { 27368, 10, -4 }, { -41285, 10, -4 }, { -105873, 10, -4 }, { -122815, 10, -4 }, { -113304, 10, -4 }, { 2336, 10, -4 }, { 36879, 10, -4 }, { -31774, 10, -4 }, { -7664, 10, -4 }, { 7336, 10, -4 }, { 32721, 10, -4 }, { -12664, 10, -4 }, { -14832, 10, -4 }, { 30642, 10, -4 }, { 7336, 10, -4 }, { -12753, 10, -4 }, { -7401, 10, -4 }, { 17336, 10, -4 }, { 9541, 10, -4 }, { 38073, 10, -4 }, { -22664, 10, -4 }, { 2336, 10, -4 }, { -20184, 10, -4 }, { 19052, 10, -4 }, { 22336, 10, -4 }, { 2336, 10, -4 }, { 7462, 10, -4 }, { -7664, 10, -4 }, { -12664, 10, -4 }, { -18105, 10, -4 }, { 7336, 10, -4 }, { 30996, 10, -4 }, { 14894, 10, -4 }, { -22664, 10, -4 }, { -7664, 10, -4 }, { 7336, 10, -4 }, { 17336, 10, -4 }, { 2336, 10, -4 }, { 77336, 10, -4 }, { 22336, 10, -4 }, { 87336, 10, -4 }, { 72336, 10, -4 }, { 92336, 10, -4 }, { 87336, 10, -4 }, { 72336, 10, -4 }, { 62336, 10, -4 }, { 77336, 10, -4 }, { 57336, 10, -4 }, { 77336, 10, -4 }, { 87336, 10, -4 }, { 47336, 10, -4 }, { 62336, 10, -4 }, { 87336, 10, -4 }, { 72336, 10, -4 }, { 147336, 10, -4 }, { 157336, 10, -4 }, { 142336, 10, -4 }, { 162336, 10, -4 }, { 42336, 10, -4 }, { 57336, 10, -4 }, { 132336, 10, -4 }, { 92336, 10, -4 }, { 47336, 10, -4 }, { 142336, 10, -4 }, { 147336, 10, -4 }, { 157336, 10, -4 }, { 142336, 10, -4 }, { 147336, 10, -4 }, { 162336, 10, -4 }, { 72336, 10, -4 }, { 147336, 10, -4 }, { 147336, 10, -4 }, { 172336, 10, -4 }, { 157336, 10, -4 }, { 127336, 10, -4 }, { 127336, 10, -4 }, { 142336, 10, -4 }, { 102336, 10, -4 }, { 87336, 10, -4 }, { 157336, 10, -4 }, { 132336, 10, -4 }, { 77336, 10, -4 }, { 142336, 10, -4 }, { 142336, 10, -4 }, { 72336, 10, -4 }, { 72336, 10, -4 }, { 172336, 10, -4 }, { 157336, 10, -4 }, { 77336, 10, -4 }, { 62336, 10, -4 }, { 132336, 10, -4 }, { 62336, 10, -4 }, { 77336, 10, -4 }, { 57336, 10, -4 }, { 72336, 10, -4 }, { 87336, 10, -4 }, { 107336, 10, -4 }, { 92336, 10, -4 }, { 87336, 10, -4 }, { 77336, 10, -4 }, { 127336, 10, -4 }, { 77336, 10, -4 }, { 162336, 10, -4 }, { 147336, 10, -4 }, { 77336, 10, -4 }, { 102336, 10, -4 }, { 147336, 10, -4 }, { 72336, 10, -4 }, { 62336, 10, -4 }, { 127336, 10, -4 }, { 72336, 10, -4 }, { 92336, 10, -4 }, { 92336, 10, -4 }, { 157336, 10, -4 }, { 47336, 10, -4 }, { 62336, 10, -4 }, { 117336, 10, -4 }, { 87336, 10, -4 }, { 142336, 10, -4 }, { 102336, 10, -4 }, { 142336, 10, -4 }, { 57336, 10, -4 }, { 162336, 10, -4 }, { 132336, 10, -4 }, { 102336, 10, -4 }, { 87336, 10, -4 }, { 127336, 10, -4 }, { 147336, 10, -4 }, { 61404, 10, -4 }, { 107336, 10, -4 }, { 92336, 10, -4 }, { 117336, 10, -4 }, { 102336, 10, -4 }, { 172336, 10, -4 }, { 147336, 10, -4 }, { 45312, 10, -4 }, { 117336, 10, -4 }, { 157336, 10, -4 }, { 102336, 10, -4 }, { 142336, 10, -4 }, { 162336, 10, -4 }, { 117336, 10, -4 }, { 172336, 10, -4 }, { 157336, 10, -4 }, { 177336, 10, -4 }, { 162336, 10, -4 }, { 172336, 10, -4 }, { -128113, 10, -4 }, { -133165, 10, -4 }, { -141281, 10, -4 }, { -152472, 10, -4 }, { -14692, 10, -3 }, { -149233, 10, -4 }, { -153381, 10, -4 }, { -137608, 10, -4 }, { -153084, 10, -4 }, { -159797, 10, -4 }, { -132134, 10, -4 }, { -162486, 10, -4 }, { -159922, 10, -4 }, { -152881, 10, -4 }, { -144583, 10, -4 }, { -133522, 10, -4 }, { -146537, 10, -4 }, { -153818, 10, -4 }, { -119932, 10, -4 }, { -128067, 10, -4 }, { -148088, 10, -4 }, { -155833, 10, -4 }, { -148551, 10, -4 }, { -121122, 10, -4 }, { -128047, 10, -4 }, { -121599, 10, -4 }, { -110054, 10, -4 }, { -127763, 10, -4 }, { -115205, 10, -4 }, { -116576, 10, -4 }, { -125236, 10, -4 }, { -16236, 10, -3 }, { -169641, 10, -4 }, { -67263, 10, -4 }, { -96514, 10, -4 }, { -97348, 10, -4 }, { -113345, 10, -4 }, { -118679, 10, -4 }, { -58548, 10, -4 }, { -62697, 10, -4 }, { -84588, 10, -4 }, { -85456, 10, -4 }, { -70648, 10, -4 }, { -78764, 10, -4 }, { -112734, 10, -4 }, { -10592, 10, -3 }, { -111438, 10, -4 }, { -95618, 10, -4 }, { -171656, 10, -4 }, { -164374, 10, -4 }, { -89875, 10, -4 }, { -14238, 10, -3 }, { -135195, 10, -4 }, { -110862, 10, -4 }, { -110029, 10, -4 }, { 786, 10, -3 }, { -90314, 10, -4 }, { -98974, 10, -4 }, { -100346, 10, -4 }, { -8854, 10, -4 }, { -11418, 10, -4 }, { -8728, 10, -4 }, { -2016, 10, -4 }, { 6688, 10, -4 }, { 13401, 10, -4 }, { -183536, 10, -4 }, { -182414, 10, -4 }, { -103344, 10, -4 }, { -13079, 10, -3 }, { -47427, 10, -4 }, { 31976, 10, -4 }, { -4617, 10, -3 }, { -38374, 10, -4 }, { -99976, 10, -4 }, { -127422, 10, -4 }, { 13536, 10, -4 }, { -764, 10, -4 }, { 41764, 10, -4 }, { 33968, 10, -4 }, { -100267, 10, -4 }, { 19393, 10, -4 }, { -1349, 10, -3 }, { -6587, 10, -4 }, { -25632, 10, -4 }, { -6838, 10, -4 }, { -1374, 10, -3 }, { -1944, 10, -3 }, { -115833, 10, -4 }, { 26034, 10, -4 }, { -764, 10, -4 }, { 10436, 10, -4 }, { 50207, 10, -4 }, { -7005, 10, -4 }, { -9468, 10, -4 }, { 1626, 10, -3 }, { 23162, 10, -4 }, { 16524, 10, -4 }, { 1083, 10, -3 }, { 33924, 10, -4 }, { 4268, 10, -3 }, { 42222, 10, -4 }, { 3399, 10, -4 }, { -25933, 10, -4 }, { -2347, 10, -3 }, { 2126, 10, -3 }, { 2672, 10, -3 }, { -764, 10, -4 }, { 10436, 10, -4 }, { 1714, 10, -4 }, { 4177, 10, -4 }, { -1349, 10, -3 }, { -6587, 10, -4 }, { -6464, 10, -4 }, { -33864, 10, -4 }, { -22664, 10, -4 }, { -28864, 10, -4 }, { -22664, 10, -4 }, { -2295, 10, -4 }, { -4564, 10, -4 }, { -13033, 10, -4 }, { -764, 10, -4 }, { 10436, 10, -4 }, { -31433, 10, -4 }, { 25627, 10, -4 }, { 1626, 10, -3 }, { 23162, 10, -4 }, { 6918, 10, -4 }, { 69236, 10, -4 }, { 80436, 10, -4 }, { 8626, 10, -3 }, { 93162, 10, -4 }, { 97086, 10, -4 }, { 97086, 10, -4 }, { 35436, 10, -4 }, { 35436, 10, -4 }, { 80436, 10, -4 }, { 82587, 10, -4 }, { 82587, 10, -4 }, { 69236, 10, -4 }, { 63413, 10, -4 }, { 5651, 10, -3 }, { 98536, 10, -4 }, { 69236, 10, -4 }, { 80436, 10, -4 }, { 44236, 10, -4 }, { 68536, 10, -4 }, { 93162, 10, -4 }, { 8626, 10, -3 }, { 150436, 10, -4 }, { 15626, 10, -3 }, { 163162, 10, -4 }, { 148536, 10, -4 }, { 156136, 10, -4 }, { 135436, 10, -4 }, { 36136, 10, -4 }, { 60436, 10, -4 }, { 89236, 10, -4 }, { 98536, 10, -4 }, { 150436, 10, -4 }, { 150436, 10, -4 }, { 80436, 10, -4 }, { 74236, 10, -4 }, { 139236, 10, -4 }, { 163162, 10, -4 }, { 15626, 10, -3 }, { 148536, 10, -4 }, { 165436, 10, -4 }, { 69236, 10, -4 }, { 141136, 10, -4 }, { 172336, 10, -4 }, { 178536, 10, -4 }, { 172336, 10, -4 }, { 162706, 10, -4 }, { 154236, 10, -4 }, { 151967, 10, -4 }, { 121967, 10, -4 }, { 124236, 10, -4 }, { 132706, 10, -4 }, { 132706, 10, -4 }, { 124236, 10, -4 }, { 121967, 10, -4 }, { 139236, 10, -4 }, { 150436, 10, -4 }, { 105436, 10, -4 }, { 81136, 10, -4 }, { 139236, 10, -4 }, { 163536, 10, -4 }, { 12651, 10, -3 }, { 133413, 10, -4 }, { 80436, 10, -4 }, { 148536, 10, -4 }, { 78536, 10, -4 }, { 172336, 10, -4 }, { 178536, 10, -4 }, { 172336, 10, -4 }, { 151967, 10, -4 }, { 154236, 10, -4 }, { 162706, 10, -4 }, { 63413, 10, -4 }, { 5651, 10, -3 }, { 12651, 10, -3 }, { 133413, 10, -4 }, { 80436, 10, -4 }, { 62336, 10, -4 }, { 56136, 10, -4 }, { 62336, 10, -4 }, { 150436, 10, -4 }, { 63536, 10, -4 }, { 69236, 10, -4 }, { 93162, 10, -4 }, { 8626, 10, -3 }, { 36136, 10, -4 }, { 93162, 10, -4 }, { 8626, 10, -3 }, { 113536, 10, -4 }, { 89236, 10, -4 }, { 69236, 10, -4 }, { 80436, 10, -4 }, { 133162, 10, -4 }, { 12626, 10, -3 }, { 156967, 10, -4 }, { 165436, 10, -4 }, { 167706, 10, -4 }, { 69236, 10, -4 }, { 69236, 10, -4 }, { 80436, 10, -4 }, { 150436, 10, -4 }, { 80436, 10, -4 }, { 63413, 10, -4 }, { 5651, 10, -3 }, { 8651, 10, -3 }, { 93413, 10, -4 }, { 139236, 10, -4 }, { 15626, 10, -3 }, { 163162, 10, -4 }, { 47336, 10, -4 }, { 41136, 10, -4 }, { 47336, 10, -4 }, { 56967, 10, -4 }, { 65436, 10, -4 }, { 67706, 10, -4 }, { 11151, 10, -3 }, { 118413, 10, -4 }, { 168536, 10, -4 }, { 93162, 10, -4 }, { 8626, 10, -3 }, { 108162, 10, -4 }, { 10126, 10, -3 }, { 148536, 10, -4 }, { 150436, 10, -4 }, { 163413, 10, -4 }, { 15651, 10, -3 }, { 12651, 10, -3 }, { 133413, 10, -4 }, { 105436, 10, -4 }, { 81136, 10, -4 }, { 113307, 10, -4 }, { 118675, 10, -4 }, { 133162, 10, -4 }, { 12626, 10, -3 }, { 106136, 10, -4 }, { 113536, 10, -4 }, { 43242, 10, -4 }, { 67468, 10, -4 }, { 113536, 10, -4 }, { 113536, 10, -4 }, { 89236, 10, -4 }, { 11151, 10, -3 }, { 118413, 10, -4 }, { 98536, 10, -4 }, { 139236, 10, -4 }, { 150436, 10, -4 }, { 39648, 10, -4 }, { 15626, 10, -3 }, { 163162, 10, -4 }, { 106136, 10, -4 }, { 183536, 10, -4 }, { 174236, 10, -4 }, { 104236, 10, -4 }, { 115436, 10, -4 }, { 106136, 10, -4 }, { 130436, 10, -4 }, { 104236, 10, -4 }, { 113536, 10, -4 }, { 89236, 10, -4 }, { 175436, 10, -4 }, { 151136, 10, -4 }, { 144236, 10, -4 }, { 183536, 10, -4 }, { 159236, 10, -4 }, { 115436, 10, -4 }, { 106136, 10, -4 }, { 130436, 10, -4 }, { 183536, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 101, 101, 104, 104, 113, 117, 119, 123, 126, 132, 133, 136, 144, 148, 148, 150, 155, 156, 160, 162, 163, 165, 172, 173, 174, 178, 185, 195, 198, 204, 207, 207, 208, 210, 211, 214, 216, 218, 219, 221, 221, 224, 226, 229, 230, 237, 238, 239, 241, 242, 244, 252, 254, 256, 257, 259, 266, 272, 272, 280, 281, 284, 285, 289, 290, 294, 300, 300, 302, 303, 304, 305 }, aid2 { 281, 295, 288, 295, 124, 127, 61, 62, 134, 63, 66, 149, 65, 155, 156, 158, 162, 163, 71, 164, 164, 70, 72, 74, 73, 75, 76, 77, 78, 80, 210, 211, 82, 218, 219, 87, 84, 222, 222, 237, 238, 90, 89, 85, 88, 256, 257, 39, 92, 91, 95, 94, 96, 265, 265, 93, 97, 284, 285, 98, 288, 289, 290, 292, 292, 103, 302, 303, 304, 305, 306, 306 } } } } } }, 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 { 107, 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 65 }, { 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 138 }, { 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 '00000371F07FFE00000000000000000000000000000162C58B163060 C183000000000001D400001E00100800000D3CE19E063F9E97C99200A80335F77C0002802DB132 A009D981BE78888A7E3EC2D9339470002EF613D8D827BFDFA28E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4S)-5-[[(1S)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S)-1-[[(1S)- 1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S )-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-[[( 1S,2R)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxypheny l)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-guani dino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3 -methyl-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-h ydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl ]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethy l)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]- 2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanid ino-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-carbo xy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pyrrolidin-1-yl]-1-(hydroxymet hyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-et hyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)- 2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]a mino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carbox y-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-pe ntanoic 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)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S) -1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2 S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[ (2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carbox y-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl ]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]am ino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-diox obutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxop ropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidami do-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopro pan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]a mino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopenta n-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-ca rboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyr rolidinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy -1-oxopropan-2-yl]amino]-4-[[2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-6-am ino-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-p yrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]-2-pyrrol idinyl]-oxomethyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidin yl]-oxomethyl]amino]-1-oxoethyl]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)-5-[[(2S)-1-[[(2S)-1-[[(2S )-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[ [(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1 -[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2< I>S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-c arbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo pentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2 -yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4- methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan -2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol -5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-met hyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl ]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxop ropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-y l]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-c arboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]a mino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S )-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2- [[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphe nyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoyl]p yrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-c arbonyl]amino]acetyl]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)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)- 1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S )-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[( 2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy -2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl] amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]ami no]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopr opan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamid o-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxoprop an-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]am ino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan -2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-car boxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-y l]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopr opan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2 S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carb onyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-c arboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-ox opentanoic 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)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)- 1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2 S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[ [(2S,3R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(4-h ydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pe ntan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-carbamimidamido-1- oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]- 3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-y l]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pent an-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-im idazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-5-carbamimidamido-1-oxidanylid ene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl- 1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(4-hyd roxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanyli dene-propan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-1 ,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]am ino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanyl-1,5-bis(ox idanylidene)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene- propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxida nylidene)butan-2-yl]amino]-4-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-aza nyl-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrroli din-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidin-2-yl]carb onylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]pyrrolidin-2-y l]carbonylamino]ethanoylamino]-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)-5-[[(1S)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S)-1-[[(1S)- 1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S )-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-[[( 1S,2R)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxypheny l)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-keto-butyl]carbamoyl]-4-guan idino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]- 3-methyl-butyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(4- hydroxybenzyl)-2-keto-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]car bamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-e thyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amin o]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3- keto-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3 -carboxy-propyl]carbamoyl]pyrrolidino]-2-keto-1-methylol-ethyl]amino]-2-keto-1 -methyl-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-4-[[2-[[(2S)-1-[(2S )-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4- hydroxyphenyl)propanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]prolyl ]amino]-4-carboxy-butanoyl]amino]propanoyl]prolyl]amino]acetyl]amino]-5-keto-v aleric 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/C194H294N54O58/c1-17-99(12)154(243-182(297)143-36 -25-73-246(143)187(302)115(196)80-104-37-47-110(252)48-38-104)184(299)227-125( 28-18-19-67-195)188(303)247-74-26-34-141(247)180(295)224-122(59-64-149(263)264 )158(273)217-102(15)186(301)245-72-24-33-140(245)179(294)213-90-147(260)218-12 0(58-63-148(261)262)163(278)238-136(88-152(269)270)168(283)216-101(14)157(272) 241-139(92-250)189(304)248-75-27-35-142(248)181(296)225-124(61-66-151(267)268) 165(280)223-123(60-65-150(265)266)166(281)228-127(77-95(4)5)170(285)236-134(86 -145(198)258)175(290)221-116(29-20-68-209-191(200)201)160(275)232-131(82-106-4 1-51-112(254)52-42-106)173(288)233-130(81-105-39-49-111(253)50-40-105)167(282) 215-100(13)156(271)240-138(91-249)178(293)231-126(76-94(2)3)169(284)220-117(30 -21-69-210-192(202)203)161(276)235-133(85-109-89-208-93-214-109)174(289)234-13 2(83-107-43-53-113(255)54-44-107)172(287)229-128(78-96(6)7)171(286)237-135(87- 146(199)259)176(291)230-129(79-97(8)9)177(292)242-153(98(10)11)183(298)244-155 (103(16)251)185(300)226-119(32-23-71-212-194(206)207)159(274)222-121(57-62-144 (197)257)164(279)219-118(31-22-70-211-193(204)205)162(277)239-137(190(305)306) 84-108-45-55-114(256)56-46-108/h37-56,89,93-103,115-143,153-155,249-256H,17-36 ,57-88,90-92,195-196H2,1-16H3,(H2,197,257)(H2,198,258)(H2,199,259)(H,208,214)( H,213,294)(H,215,282)(H,216,283)(H,217,273)(H,218,260)(H,219,279)(H,220,284)(H ,221,290)(H,222,274)(H,223,280)(H,224,295)(H,225,296)(H,226,300)(H,227,299)(H, 228,281)(H,229,287)(H,230,291)(H,231,293)(H,232,275)(H,233,288)(H,234,289)(H,2 35,276)(H,236,285)(H,237,286)(H,238,278)(H,239,277)(H,240,271)(H,241,272)(H,24 2,292)(H,243,297)(H,244,298)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269 ,270)(H,305,306)(H4,200,201,209)(H4,202,203,210)(H4,204,205,211)(H4,206,207,21 2)/t99-,100-,101-,102-,103+,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-,153-,154-,155-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SSJGXNSABQPEKM-SBUIBGKBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -132, 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 "4310.1783132" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C194H294N54O58" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "4311" }, { 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(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC (C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C( =O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(= O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O )NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CN=CN6)C(=O)NC(CC7=CC=C(C =C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C) O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8 )O)C(=O)O)NC(=O)C9CCCN9C(=O)C(CC1=CC=C(C=C1)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 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N [C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCC(=O)O)C( =O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H] (CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O) N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C (=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O )N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@ @H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(= O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H ](CC8=CC=C(C=C8)O)C(=O)O)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC1=CC=C(C=C1)O)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 { 183, 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 "4308.1716035" } }, count { heavy-atom 306, atom-chiral 37, atom-chiral-def 37, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }