PC-Compounds ::= { { id { id cid 70687964 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 20, 21, 22, 23, 24, 25, 25, 26, 26, 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, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 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, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 87, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 101, 101, 102, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 111, 111, 111, 112, 112, 112, 113, 113, 114, 114, 114, 115, 115, 115, 117, 117, 117, 118, 118, 118, 118, 119, 119, 120, 120, 120, 121, 121, 121, 121, 122, 122, 122, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 128, 128, 128, 131, 131, 131, 132, 132, 132, 133, 133, 133, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 147, 147, 147, 148, 148, 148, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 155, 155, 155, 156, 156, 156, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 162, 162, 164, 164, 164, 165, 165, 166, 166, 168, 168, 168, 170, 170, 171, 171, 173, 173, 173, 174, 174, 174, 175, 175, 176, 176, 177, 177, 177, 178, 178, 178, 179, 179, 179, 180, 180, 180, 181, 181, 182, 182, 185, 185, 186, 186, 187, 188, 188, 189, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 197, 197, 199, 199, 199, 200, 200, 200, 201, 201, 201, 203, 203, 203, 204, 204, 204, 205, 205, 205, 207, 207, 207, 210, 210, 211, 211, 212, 212, 213, 213, 214, 215, 217, 217, 218, 218, 219, 219, 220 }, aid2 { 86, 87, 92, 93, 103, 260, 102, 104, 110, 116, 129, 130, 135, 136, 145, 146, 149, 154, 161, 165, 385, 166, 386, 167, 169, 172, 183, 190, 402, 192, 403, 190, 191, 196, 202, 206, 208, 211, 438, 216, 440, 216, 82, 85, 87, 86, 89, 230, 88, 93, 235, 92, 99, 239, 95, 102, 245, 104, 106, 254, 105, 258, 259, 110, 114, 270, 113, 134, 275, 116, 120, 279, 119, 129, 290, 122, 145, 298, 123, 149, 299, 132, 135, 306, 130, 139, 307, 127, 163, 329, 140, 146, 333, 136, 155, 334, 144, 161, 343, 134, 344, 345, 154, 158, 348, 134, 349, 159, 172, 355, 157, 184, 357, 167, 180, 369, 169, 179, 370, 168, 183, 373, 163, 377, 378, 163, 381, 191, 193, 393, 184, 396, 397, 188, 198, 398, 184, 401, 196, 199, 406, 197, 209, 409, 198, 411, 412, 198, 416, 200, 208, 420, 202, 203, 421, 204, 206, 424, 214, 215, 430, 209, 431, 432, 212, 221, 434, 209, 436, 221, 441, 442, 221, 443, 83, 86, 222, 84, 223, 224, 85, 225, 226, 227, 228, 88, 90, 229, 91, 92, 231, 232, 233, 234, 94, 236, 237, 95, 96, 97, 98, 238, 100, 240, 101, 241, 242, 243, 244, 104, 246, 247, 103, 248, 103, 249, 105, 107, 250, 108, 110, 251, 109, 252, 253, 111, 112, 255, 113, 256, 257, 261, 262, 263, 264, 265, 266, 267, 268, 115, 116, 269, 117, 271, 272, 127, 273, 274, 119, 125, 131, 276, 130, 277, 124, 136, 278, 123, 133, 138, 280, 126, 129, 281, 135, 282, 128, 283, 284, 141, 285, 286, 142, 143, 287, 288, 289, 147, 148, 291, 292, 293, 294, 137, 146, 295, 152, 296, 297, 150, 300, 301, 302, 303, 304, 151, 154, 305, 145, 156, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 149, 153, 318, 319, 320, 321, 322, 323, 324, 157, 325, 326, 160, 327, 328, 330, 331, 332, 162, 335, 336, 166, 167, 337, 338, 339, 340, 341, 342, 165, 169, 346, 161, 164, 347, 170, 171, 175, 176, 174, 350, 351, 177, 352, 353, 354, 172, 173, 356, 181, 358, 182, 359, 178, 360, 361, 190, 362, 363, 185, 364, 186, 365, 366, 367, 368, 188, 371, 372, 191, 192, 374, 183, 375, 376, 187, 379, 187, 380, 189, 382, 189, 383, 384, 387, 388, 389, 390, 391, 194, 196, 392, 195, 394, 395, 197, 399, 400, 404, 405, 202, 407, 408, 201, 206, 410, 205, 413, 414, 208, 211, 415, 207, 216, 417, 212, 418, 419, 210, 422, 423, 213, 215, 427, 428, 425, 426, 214, 217, 218, 429, 219, 433, 220, 435, 220, 437, 439 }, order { double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, single, single, double, double, double, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 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, 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, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 82, above 36, top 83, bottom 86, below 222, parity clockwise, type tetrahedral }, tetrahedral { center 88, above 38, top 90, bottom 87, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 89, above 37, top 91, bottom 92, below 231, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 40, top 98, bottom 93, below 238, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 42, top 107, bottom 102, below 250, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 41, top 108, bottom 110, below 251, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 43, top 115, bottom 116, below 269, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 119, top 131, bottom 125, below 276, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 46, top 118, bottom 130, below 277, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 45, top 124, bottom 136, below 278, parity clockwise, type tetrahedral }, tetrahedral { center 121, above 123, top 138, bottom 133, below 280, parity counterclockwise, type tetrahedral }, tetrahedral { center 122, above 47, top 126, bottom 129, below 281, parity clockwise, type tetrahedral }, tetrahedral { center 123, above 48, top 121, bottom 135, below 282, parity clockwise, type tetrahedral }, tetrahedral { center 132, above 49, top 137, bottom 146, below 295, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 50, top 151, bottom 154, below 305, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 52, top 156, bottom 145, below 308, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 54, top 153, bottom 149, below 318, parity counterclockwise, type tetrahedral }, tetrahedral { center 155, above 53, top 166, bottom 167, below 337, parity clockwise, type tetrahedral }, tetrahedral { center 158, above 56, top 165, bottom 169, below 346, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 58, top 164, bottom 161, below 347, parity counterclockwise, type tetrahedral }, tetrahedral { center 165, above 19, top 158, bottom 177, below 352, parity clockwise, type tetrahedral }, tetrahedral { center 168, above 62, top 173, bottom 172, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 179, above 61, top 192, bottom 191, below 374, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 65, top 194, bottom 196, below 392, parity clockwise, type tetrahedral }, tetrahedral { center 200, above 73, top 201, bottom 206, below 410, parity clockwise, type tetrahedral }, tetrahedral { center 203, above 74, top 211, bottom 208, below 415, parity counterclockwise, type tetrahedral }, tetrahedral { center 204, above 75, top 207, bottom 216, below 417, 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 }, 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 }, { 179292, 10, -4 }, { 164606, 10, -4 }, { 191927, 10, -4 }, { 82645, 10, -4 }, { 151972, 10, -4 }, { 137286, 10, -4 }, { 109965, 10, -4 }, { 55324, 10, -4 }, { 219247, 10, -4 }, { 4269, 10, -3 }, { 223933, 10, -4 }, { 124651, 10, -4 }, { 124651, 10, -4 }, { 206613, 10, -4 }, { 7001, 10, -3 }, { 97331, 10, -4 }, { 25369, 10, -4 }, { 179292, 10, -4 }, { 3403, 10, -3 }, { 179292, 10, -4 }, { 151972, 10, -4 }, { 124651, 10, -4 }, { 7001, 10, -3 }, { 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 }, { 71216, 10, -4 }, { 169292, 10, -4 }, { 174606, 10, -4 }, { 147286, 10, -4 }, { 65324, 10, -4 }, { 92645, 10, -4 }, { 201927, 10, -4 }, { 205273, 10, -4 }, { 119965, 10, -4 }, { 141972, 10, -4 }, { 38004, 10, -4 }, { 59626, 10, -4 }, { 223933, 10, -4 }, { 76568, 10, -4 }, { 6001, 10, -3 }, { 118626, 10, -4 }, { 114651, 10, -4 }, { 196613, 10, -4 }, { 87331, 10, -4 }, { 222594, 10, -4 }, { 213933, 10, -4 }, { 169292, 10, -4 }, { 127286, 10, -4 }, { 6135, 10, -3 }, { 109965, 10, -4 }, { 141972, 10, -4 }, { 143312, 10, -4 }, { 5269, 10, -3 }, { 7001, 10, -3 }, { 87331, 10, -4 }, { 114651, 10, -4 }, { 6001, 10, -3 }, { 26941, 10, -4 }, { 151972, 10, -4 }, { 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-4 }, { 53923, 10, -4 }, { 219, 10, -2 }, { -145815, 10, -4 }, { -135602, 10, -4 }, { 1031, 10, -2 }, { -369, 10, -2 }, { 919, 10, -2 }, { -149416, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { 1162, 10, -2 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -481, 10, -2 }, { -481, 10, -2 }, { 569, 10, -2 }, { 581, 10, -2 }, { 338, 10, -2 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -2025, 10, -3 }, { -2025, 10, -3 }, { 338, 10, -2 }, { 581, 10, -2 }, { 120369, 10, -4 }, { 1181, 10, -2 }, { 109631, 10, -4 }, { -481, 10, -2 }, { 1031, 10, -2 }, { -54174, 10, -4 }, { -61077, 10, -4 }, { -369, 10, -2 }, { 919, 10, -2 }, { -3525, 10, -3 }, { -3525, 10, -3 }, { -719, 10, -2 }, { -812, 10, -2 }, { 662, 10, -2 }, { 419, 10, -2 }, { -569, 10, -2 }, { 419, 10, -2 }, { 662, 10, -2 }, { 581, 10, -2 }, { 1212, 10, -2 }, { -662, 10, -2 }, { -75826, 10, -4 }, { -68923, 10, -4 }, { 581, 10, -2 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { 1031, 10, -2 }, { 919, 10, -2 }, { 108923, 10, -4 }, { 115826, 10, -4 }, { 719, 10, -2 }, { 812, 10, -2 }, { -719, 10, -2 }, { 116077, 10, -4 }, { 109174, 10, -4 }, { 719, 10, -2 }, { -281, 10, -2 }, { 738, 10, -2 }, { 123923, 10, -4 }, { 130826, 10, -4 }, { 1031, 10, -2 }, { 9025, 10, -3 }, { 9025, 10, -3 }, { 1269, 10, -2 }, { 919, 10, -2 }, { -962, 10, -2 }, { -869, 10, -2 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { 1031, 10, -2 }, { -962, 10, -2 }, { 1031, 10, -2 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { 1031, 10, -2 }, { 919, 10, -2 }, { 108923, 10, -4 }, { 115826, 10, -4 }, { 919, 10, -2 }, { 64174, 10, -4 }, { 71077, 10, -4 }, { 108923, 10, -4 }, { 115826, 10, -4 }, { 104882, 10, -4 }, { 11765, 10, -3 }, { 1512, 10, -2 }, { 1419, 10, -2 }, { 131052, 10, -4 }, { 588, 10, -2 }, { 137733, 10, -4 }, { 1512, 10, -2 }, { 14645, 10, -3 }, { 1212, 10, -2 }, { 149791, 10, -4 }, { 969, 10, -2 }, { 681, 10, -2 }, { 588, 10, -2 }, { 831, 10, -2 } }, 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-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 76, 76, 82, 88, 89, 94, 94, 95, 96, 97, 100, 101, 105, 106, 114, 118, 119, 120, 121, 122, 123, 132, 139, 140, 144, 155, 158, 159, 160, 160, 162, 162, 165, 168, 170, 171, 175, 176, 179, 181, 182, 185, 186, 193, 200, 203, 204, 210, 210, 213, 213, 214, 217, 218, 219 }, aid2 { 214, 215, 86, 38, 37, 96, 97, 40, 100, 101, 103, 103, 42, 41, 43, 131, 46, 45, 138, 47, 48, 49, 50, 52, 54, 53, 56, 58, 170, 171, 175, 176, 19, 62, 181, 182, 185, 186, 61, 187, 187, 189, 189, 65, 73, 74, 75, 213, 215, 214, 217, 218, 219, 220, 220 } } } } } }, 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 { 714, 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 52 }, { 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 105 }, { 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)-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-guanidino-pentanoyl]amin o]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]am ino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guani dino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S) -1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[ (1S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]am ino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-b utyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2 -oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methy l-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2- oxo-ethyl]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)-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-oxope ntyl]amino]-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3 -(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]am ino]-5-carbamimidamido-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydrox y-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5- [[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1- [[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-5 -carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan- 2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2- yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1 -oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-ox obutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1- oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-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]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphen yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopent anoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5 -carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[ [(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S, 3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2 S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido -1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2- yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl ]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-o xo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxob utan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-ox opentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-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]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphe nyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopen tanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]- 5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidam ido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-car bamimidamido-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H- indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]ami no]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino ]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1 -oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino] -1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan -2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-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]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyph enyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-5-carbamimidamido -pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoy lamino]-5-carbamimidamido-pentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-car bamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[( 2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(1H-i ndol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-penta n-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-et hyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propa n-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-p henyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl- 1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidany lidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidan ylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-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-guanidino-pentanoyl]amin o]propanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]a cetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pe ntanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]a mino]-5-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[ [(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1- carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-me thylol-ethyl]amino]-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1- methylol-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-2-me thyl-butyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]- 4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]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/C140H222N46O35/c1-15-73(9)108(130(216)173-89(41-2 8-54-157-138(148)149)117(203)165-76(12)112(198)182-107(72(7)8)129(215)184-109( 74(10)16-2)131(217)177-96(60-80-34-21-18-22-35-80)124(210)185-110(78(14)190)13 2(218)180-100(69-189)126(212)169-87(39-26-52-155-136(144)145)114(200)161-65-10 3(193)168-99(68-188)125(211)170-90(42-29-55-158-139(150)151)120(206)178-97(134 (220)221)62-82-63-160-86-38-24-23-36-84(82)86)183-123(209)95(59-79-32-19-17-20 -33-79)175-121(207)92(49-50-105(195)196)171-118(204)88(40-27-53-156-137(146)14 7)167-102(192)64-163-116(202)98(67-187)179-122(208)93(58-70(3)4)174-119(205)91 (43-30-56-159-140(152)153)172-128(214)106(71(5)6)181-104(194)66-162-115(201)94 (61-81-45-47-83(191)48-46-81)176-127(213)101-44-31-57-186(101)133(219)77(13)16 6-111(197)75(11)164-113(199)85(141)37-25-51-154-135(142)143/h17-24,32-36,38,45 -48,63,70-78,85,87-101,106-110,160,187-191H,15-16,25-31,37,39-44,49-62,64-69,1 41H2,1-14H3,(H,161,200)(H,162,201)(H,163,202)(H,164,199)(H,165,203)(H,166,197) (H,167,192)(H,168,193)(H,169,212)(H,170,211)(H,171,204)(H,172,214)(H,173,216)( H,174,205)(H,175,207)(H,176,213)(H,177,217)(H,178,206)(H,179,208)(H,180,218)(H ,181,194)(H,182,198)(H,183,209)(H,184,215)(H,185,210)(H,195,196)(H,220,221)(H4 ,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)( H4,152,153,159)/t73-,74-,75-,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,9 5-,96-,97-,98-,99-,100-,101-,106-,107-,108-,109-,110-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YBEPHEJUYGVTTC-OYBDWANESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -77, 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 "3108.7039278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C140H222N46O35" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3109.5" }, { 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(C)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)NC(CCCNC(=N)N)C(=O) NCC(=O)NC(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](C)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)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C (=O)N[C@@H](CCCNC(=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](CC 5=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 { 134, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3107.7005730" } }, count { heavy-atom 221, atom-chiral 27, atom-chiral-def 27, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }