PC-Compounds ::= { { id { id cid 70692144 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 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, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 85, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 91, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 99, 99, 100, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 109, 109, 109, 110, 110, 110, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 118, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 124, 124, 124, 127, 127, 127, 129, 129, 129, 130, 130, 130, 132, 132, 132, 133, 133, 133, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 152, 152, 152, 153, 153, 156, 156, 156, 157, 157, 157, 158, 158, 159, 159, 159, 160, 160, 160, 162, 162, 163, 163, 163, 164, 164, 164, 165, 165, 166, 166, 167, 167, 169, 169, 169, 170, 170, 171, 171, 174, 174, 174, 175, 175, 176, 176, 176, 178, 178, 178, 180, 180, 181, 181, 182, 182, 182, 183, 183, 184, 184, 185, 185, 185, 186, 187, 187, 187, 188, 191, 191, 192, 192, 194, 194, 194, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200, 201, 201, 201, 202, 202, 202, 204, 204, 204, 205, 205, 208, 208, 209, 209, 210, 211, 212, 212, 214, 214, 215, 215, 216, 216, 217 }, aid2 { 84, 85, 90, 91, 101, 257, 100, 102, 108, 123, 125, 128, 126, 131, 134, 146, 154, 155, 161, 165, 384, 168, 175, 397, 173, 179, 190, 401, 189, 190, 192, 402, 193, 196, 203, 206, 207, 212, 434, 213, 435, 213, 80, 83, 85, 84, 87, 227, 86, 91, 232, 90, 97, 236, 93, 100, 242, 102, 104, 251, 103, 255, 256, 108, 112, 269, 113, 123, 278, 115, 125, 283, 117, 134, 291, 111, 151, 296, 121, 131, 297, 119, 146, 304, 126, 137, 312, 128, 140, 313, 144, 161, 336, 155, 159, 345, 145, 172, 346, 154, 163, 347, 150, 177, 348, 151, 353, 354, 153, 355, 356, 160, 173, 357, 151, 361, 168, 185, 375, 169, 189, 378, 179, 187, 383, 172, 390, 391, 177, 392, 393, 172, 396, 177, 398, 191, 195, 399, 193, 194, 400, 195, 405, 406, 195, 407, 196, 198, 408, 197, 207, 420, 200, 203, 421, 204, 206, 422, 210, 211, 428, 209, 218, 431, 218, 436, 437, 218, 438, 81, 84, 219, 82, 220, 221, 83, 222, 223, 224, 225, 86, 88, 226, 89, 90, 228, 229, 230, 231, 92, 233, 234, 93, 94, 95, 96, 235, 98, 237, 99, 238, 239, 240, 241, 102, 243, 244, 101, 245, 101, 246, 103, 105, 247, 106, 108, 248, 107, 249, 250, 109, 110, 252, 111, 253, 254, 258, 259, 260, 261, 262, 263, 264, 265, 120, 126, 266, 114, 128, 267, 122, 129, 268, 116, 123, 270, 135, 136, 271, 124, 125, 272, 119, 130, 138, 273, 131, 274, 132, 275, 276, 127, 134, 277, 141, 279, 280, 133, 281, 282, 139, 284, 285, 286, 287, 288, 148, 289, 290, 145, 292, 293, 143, 294, 295, 298, 299, 300, 301, 302, 303, 142, 154, 305, 306, 307, 308, 150, 309, 310, 149, 155, 311, 314, 315, 316, 147, 319, 320, 153, 317, 318, 146, 152, 321, 322, 323, 156, 157, 324, 325, 326, 327, 158, 328, 329, 330, 331, 162, 332, 333, 334, 335, 337, 338, 339, 340, 341, 342, 166, 167, 165, 168, 343, 161, 164, 344, 170, 171, 175, 179, 349, 174, 350, 351, 178, 352, 180, 358, 181, 359, 173, 176, 360, 183, 362, 184, 363, 190, 364, 365, 368, 369, 182, 366, 367, 370, 371, 372, 186, 373, 186, 374, 191, 376, 377, 188, 379, 188, 380, 192, 193, 381, 382, 189, 385, 386, 387, 388, 389, 394, 395, 196, 403, 404, 199, 203, 409, 206, 412, 413, 202, 410, 411, 201, 213, 414, 205, 415, 416, 209, 417, 418, 207, 212, 419, 208, 211, 210, 214, 423, 424, 215, 425, 426, 427, 216, 429, 217, 430, 217, 432, 433 }, order { double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, single, single, double, double, single, single, double, double, single, single, double, double, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 80, above 36, top 81, bottom 84, below 219, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 38, top 88, bottom 85, below 226, parity counterclockwise, type tetrahedral }, tetrahedral { center 87, above 37, top 89, bottom 90, below 228, parity clockwise, type tetrahedral }, tetrahedral { center 93, above 40, top 96, bottom 91, below 235, parity counterclockwise, type tetrahedral }, tetrahedral { center 103, above 42, top 105, bottom 100, below 247, parity counterclockwise, type tetrahedral }, tetrahedral { center 104, above 41, top 106, bottom 108, below 248, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 43, top 120, bottom 126, below 266, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 44, top 114, bottom 128, below 267, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 113, top 129, bottom 122, below 268, parity counterclockwise, type tetrahedral }, tetrahedral { center 115, above 45, top 116, bottom 123, below 270, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 46, top 124, bottom 125, below 272, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 119, top 138, bottom 130, below 273, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 49, top 118, bottom 131, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 121, above 48, top 127, bottom 134, below 277, parity clockwise, type tetrahedral }, tetrahedral { center 137, above 50, top 142, bottom 154, below 305, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 51, top 149, bottom 155, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 144, above 52, top 152, bottom 146, below 321, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 53, top 165, bottom 168, below 343, parity clockwise, type tetrahedral }, tetrahedral { center 160, above 59, top 164, bottom 161, below 344, parity counterclockwise, type tetrahedral }, tetrahedral { center 163, above 55, top 175, bottom 179, below 349, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 19, top 159, bottom 178, below 352, parity clockwise, type tetrahedral }, tetrahedral { center 169, above 62, top 176, bottom 173, below 360, parity counterclockwise, type tetrahedral }, tetrahedral { center 185, above 61, top 192, bottom 193, below 381, parity clockwise, type tetrahedral }, tetrahedral { center 197, above 73, top 199, bottom 203, below 409, parity clockwise, type tetrahedral }, tetrahedral { center 200, above 74, top 201, bottom 213, below 414, parity clockwise, type tetrahedral }, tetrahedral { center 204, above 75, top 212, bottom 207, below 419, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438 }, conformers { { x { { 183267, 10, -4 }, { 162163, 10, -4 }, { 191927, 10, -4 }, { 1262, 10, -2 }, { 148626, 10, -4 }, { 116689, 10, -4 }, { 219247, 10, -4 }, { 206613, 10, -4 }, { 164606, 10, -4 }, { 137286, 10, -4 }, { 191927, 10, -4 }, { 179292, 10, -4 }, { 82645, 10, -4 }, { 109965, 10, -4 }, { 55324, 10, -4 }, { 151972, 10, -4 }, { 219247, 10, -4 }, { 4269, 10, -3 }, { 223933, 10, -4 }, { 206613, 10, -4 }, { 124651, 10, -4 }, { 7001, 10, -3 }, { 124651, 10, -4 }, { 25369, 10, -4 }, { 97331, 10, -4 }, { 3403, 10, -3 }, { 179292, 10, -4 }, { 179292, 10, -4 }, { 151972, 10, -4 }, { 7001, 10, -3 }, { 124651, 10, -4 }, { 97331, 10, -4 }, { 97331, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 156811, 10, -4 }, { 174606, 10, -4 }, { 13779, 10, -3 }, { 201927, 10, -4 }, { 111337, 10, -4 }, { 223933, 10, -4 }, { 97668, 10, -4 }, { 196613, 10, -4 }, { 174606, 10, -4 }, { 147286, 10, -4 }, { 119965, 10, -4 }, { 71216, 10, -4 }, { 92645, 10, -4 }, { 65324, 10, -4 }, { 169292, 10, -4 }, { 201927, 10, -4 }, { 38004, 10, -4 }, { 223933, 10, -4 }, { 205273, 10, -4 }, { 141972, 10, -4 }, { 118626, 10, -4 }, { 59626, 10, -4 }, { 119965, 10, -4 }, { 6001, 10, -3 }, { 76568, 10, -4 }, { 196613, 10, -4 }, { 87331, 10, -4 }, { 114651, 10, -4 }, { 222594, 10, -4 }, { 127286, 10, -4 }, { 213933, 10, -4 }, { 109965, 10, -4 }, { 6135, 10, -3 }, { 169292, 10, -4 }, { 5269, 10, -3 }, { 7001, 10, -3 }, { 141972, 10, -4 }, { 87331, 10, -4 }, { 6001, 10, -3 }, { 114651, 10, -4 }, { 26941, 10, -4 }, { 6135, 10, -3 }, { 4403, 10, -3 }, { 5269, 10, -3 }, { 165946, 10, -4 }, { 164901, 10, -4 }, { 155119, 10, -4 }, { 150119, 10, -4 }, { 174606, 10, -4 }, { 154732, 10, -4 }, { 145221, 10, -4 }, { 183267, 10, -4 }, { 143142, 10, -4 }, { 183267, 10, -4 }, { 191927, 10, -4 }, { 128279, 10, -4 }, 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10, -4 }, { 106751, 10, -4 }, { 106751, 10, -4 }, { 95551, 10, -4 }, { 95551, 10, -4 }, { 67825, 10, -4 }, { 74728, 10, -4 }, { 108533, 10, -4 }, { 112575, 10, -4 }, { 119477, 10, -4 }, { 121301, 10, -4 }, { 134703, 10, -4 }, { 141384, 10, -4 }, { 62451, 10, -4 }, { 150101, 10, -4 }, { 153442, 10, -4 }, { 124851, 10, -4 }, { 100551, 10, -4 }, { 71751, 10, -4 }, { 62451, 10, -4 }, { 86751, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 76, 76, 80, 86, 87, 92, 92, 93, 94, 95, 98, 99, 103, 104, 112, 113, 114, 115, 117, 118, 119, 121, 137, 140, 144, 158, 158, 159, 160, 162, 162, 163, 165, 166, 167, 169, 170, 171, 180, 181, 183, 184, 185, 197, 200, 204, 205, 205, 208, 208, 210, 214, 215, 216 }, aid2 { 210, 211, 84, 38, 37, 94, 95, 40, 98, 99, 101, 101, 42, 41, 43, 44, 129, 45, 46, 138, 49, 48, 50, 51, 52, 166, 167, 53, 59, 170, 171, 55, 19, 180, 181, 62, 183, 184, 186, 186, 188, 188, 61, 73, 74, 75, 208, 211, 210, 214, 215, 216, 217, 217 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 698, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 42 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 50 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 104 }, { 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 "2021.05.07" }, value binary '00000371F07FFE00000000000000000000000000000162C000003060 C180000000005801F400001E00100800000D3CE19E063FCEF3C99200A80335F77C00828020B122 2009D9A1BE6C988A76F6C299B394700866F613D8D807BCDFF28EA0000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1 S)-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[2-[[2-[[(1S)-2-[[(1S )-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino ]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1 -(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]ca rbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]pentyl]carbamoyl] -4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]amino ]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2 S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]propa noyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]a mino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl ]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5 -oxo-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2 S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carba mimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]a mino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3- hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-pheny lpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-meth yl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S )-2-amino-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino]-1-oxopropyl] -2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo ethyl]amino]-3-methyl-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-4 -methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-5-ca rbamimidamido-1-oxopentyl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[ (2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)- 1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-i ndol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amin o]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hyd roxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopen tan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carba mimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-ph enylpropan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[ [(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S )-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]pro panoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propan oyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]ami no]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamim idamidopentanoyl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2 S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carba mimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]a mino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3- hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-pheny lpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-meth yl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S) -2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin e-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylb utanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hy droxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopent anoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[( 2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carb amimidamido-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl] amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2- yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl -1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amin o]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan -2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan- 2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-ox idanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-[ [(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[ (2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]propa noyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoy lamino]-3-methyl-butanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-4-methyl-p entanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-carbamimidamido-pe ntanoyl]amino]-5-oxidanylidene-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-5-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1 S)-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[2-[[2-[[(1S)-2-[[(1S )-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino ]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-ket o-1-methylol-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]- 2-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]pentyl]carbamoyl]-4-guanid ino-butyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-keto-ethyl]amino]-4-[[(2 S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[( 2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]propanoyl]pro lyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl] amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propan oyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C139H220N44O35/c1-14-74(9)109(130(213)170-90(42-2 9-55-155-138(148)149)118(201)166-88(39-24-25-51-140)122(205)179-108(73(7)8)129 (212)181-110(75(10)15-2)131(214)174-96(60-80-34-20-17-21-35-80)125(208)182-111 (78(13)187)132(215)177-99(69-185)116(199)159-64-102(189)158-65-103(190)165-100 (70-186)126(209)167-89(41-28-54-154-137(146)147)120(203)175-97(134(217)218)62- 82-63-157-86-38-23-22-36-84(82)86)180-124(207)95(59-79-32-18-16-19-33-79)172-1 21(204)92(49-50-106(193)194)168-117(200)87(40-27-53-153-136(144)145)164-104(19 1)66-161-115(198)98(68-184)176-123(206)93(58-71(3)4)171-119(202)91(43-30-56-15 6-139(150)151)169-128(211)107(72(5)6)178-105(192)67-160-114(197)94(61-81-45-47 -83(188)48-46-81)173-127(210)101-44-31-57-183(101)133(216)77(12)163-112(195)76 (11)162-113(196)85(141)37-26-52-152-135(142)143/h16-23,32-36,38,45-48,63,71-78 ,85,87-101,107-111,157,184-188H,14-15,24-31,37,39-44,49-62,64-70,140-141H2,1-1 3H3,(H,158,189)(H,159,199)(H,160,197)(H,161,198)(H,162,196)(H,163,195)(H,164,1 91)(H,165,190)(H,166,201)(H,167,209)(H,168,200)(H,169,211)(H,170,213)(H,171,20 2)(H,172,204)(H,173,210)(H,174,214)(H,175,203)(H,176,206)(H,177,215)(H,178,192 )(H,179,205)(H,180,207)(H,181,212)(H,182,208)(H,193,194)(H,217,218)(H4,142,143 ,152)(H4,144,145,153)(H4,146,147,154)(H4,148,149,155)(H4,150,151,156)/t74-,75- ,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101- ,107-,108-,109-,110-,111-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UWSQLHRGKDYGIF-DMJOTEDISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -98, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3066.6821297" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C139H220N44O35" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3067.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(= O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)N C(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(CC4=CC=CC=C4 )NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C( CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(C) NC(=O)C(C)NC(=O)C(CCCNC(=N)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N [C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C CCNC(=N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(= O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C )C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O )NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 13, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3065.6787749" } }, count { heavy-atom 218, atom-chiral 26, atom-chiral-def 26, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }