PC-Compounds ::= { { id { id cid 70689984 }, 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 }, element { s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 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, 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, 66, 67, 67, 67, 68, 68, 68, 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, 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, 115, 115, 115, 116, 116, 116, 116, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 123, 123, 123, 124, 124, 124, 126, 126, 126, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 139, 139, 140, 140, 140, 141, 141, 142, 142, 142, 144, 144, 144, 145, 145, 146, 146, 146, 147, 147, 150, 150, 150, 152, 152, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 157, 157, 158, 158, 158, 159, 159, 160, 161, 161, 162, 163, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 167, 167, 167, 168, 168, 169, 169, 169, 173, 173, 173, 175, 175, 175, 176, 176, 176, 178, 178, 179, 179, 180, 180, 180, 182, 182, 182, 183, 183, 184, 184, 186, 186, 186, 188, 188, 189, 189, 190, 190, 190, 191, 191, 191, 192, 193, 193, 193, 194, 194, 194, 197, 197, 198, 198, 198, 199, 199, 200, 200, 201, 201, 201, 203, 204, 207, 207, 208, 208, 209, 209, 210, 210, 211 }, aid2 { 166, 372, 168, 373, 84, 85, 90, 91, 101, 251, 100, 102, 108, 114, 125, 127, 129, 137, 138, 145, 343, 147, 346, 148, 149, 151, 160, 170, 171, 172, 174, 177, 185, 402, 185, 187, 195, 202, 205, 415, 207, 416, 205, 206, 80, 83, 85, 84, 87, 221, 86, 91, 226, 90, 97, 230, 93, 100, 236, 102, 104, 243, 103, 249, 250, 108, 112, 261, 111, 128, 268, 114, 118, 270, 117, 127, 279, 125, 130, 285, 121, 137, 289, 122, 143, 304, 129, 140, 305, 128, 308, 309, 138, 142, 311, 128, 312, 139, 148, 313, 144, 160, 327, 149, 163, 331, 151, 158, 332, 143, 335, 336, 143, 342, 161, 172, 349, 164, 170, 357, 159, 181, 358, 165, 177, 361, 167, 174, 364, 171, 182, 367, 179, 196, 378, 181, 379, 380, 181, 386, 191, 195, 393, 186, 202, 394, 187, 201, 395, 198, 206, 403, 203, 204, 404, 196, 408, 409, 200, 212, 411, 196, 412, 212, 417, 418, 212, 419, 81, 84, 213, 82, 214, 215, 83, 216, 217, 218, 219, 86, 88, 220, 89, 90, 222, 223, 224, 225, 92, 227, 228, 93, 94, 95, 96, 229, 98, 231, 99, 232, 233, 234, 235, 102, 237, 238, 101, 239, 101, 240, 103, 105, 241, 106, 108, 242, 107, 244, 245, 109, 110, 246, 111, 247, 248, 252, 253, 254, 255, 256, 257, 258, 259, 113, 114, 260, 115, 262, 263, 122, 264, 265, 117, 120, 126, 266, 125, 267, 119, 129, 269, 123, 271, 272, 131, 273, 274, 124, 127, 275, 276, 277, 132, 133, 278, 134, 135, 280, 281, 282, 283, 136, 138, 284, 286, 287, 288, 296, 297, 298, 299, 300, 301, 290, 291, 292, 293, 294, 295, 141, 302, 303, 139, 146, 306, 147, 149, 307, 152, 153, 145, 151, 310, 148, 150, 314, 155, 315, 316, 317, 318, 319, 320, 154, 321, 322, 156, 323, 157, 324, 159, 325, 326, 328, 329, 330, 162, 333, 162, 334, 166, 171, 337, 338, 339, 161, 168, 340, 341, 170, 344, 345, 169, 174, 347, 172, 173, 348, 350, 351, 175, 177, 352, 353, 354, 176, 355, 356, 178, 359, 360, 180, 362, 363, 179, 365, 366, 183, 184, 368, 369, 185, 370, 371, 187, 374, 375, 188, 376, 189, 377, 190, 195, 381, 192, 382, 192, 383, 194, 384, 385, 193, 205, 387, 390, 197, 388, 389, 200, 391, 392, 199, 204, 202, 207, 396, 203, 208, 397, 398, 206, 399, 400, 209, 401, 405, 406, 210, 407, 211, 410, 211, 413, 414 }, order { single, single, single, single, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, single, single, single, single, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 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, 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, 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, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 80, above 37, top 81, bottom 84, below 213, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 39, top 88, bottom 85, below 220, parity counterclockwise, type tetrahedral }, tetrahedral { center 87, above 38, top 89, bottom 90, below 222, parity clockwise, type tetrahedral }, tetrahedral { center 93, above 41, top 96, bottom 91, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 103, above 43, top 105, bottom 100, below 241, parity counterclockwise, type tetrahedral }, tetrahedral { center 104, above 42, top 106, bottom 108, below 242, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 44, top 113, bottom 114, below 260, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 117, top 126, bottom 120, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 117, above 47, top 116, bottom 125, below 267, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 46, top 119, bottom 129, below 269, parity clockwise, type tetrahedral }, tetrahedral { center 121, above 49, top 124, bottom 127, below 275, parity clockwise, type tetrahedral }, tetrahedral { center 130, above 48, top 136, bottom 138, below 284, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 55, top 146, bottom 137, below 306, parity counterclockwise, type tetrahedral }, tetrahedral { center 140, above 51, top 147, bottom 149, below 307, parity clockwise, type tetrahedral }, tetrahedral { center 142, above 53, top 145, bottom 151, below 310, parity clockwise, type tetrahedral }, tetrahedral { center 144, above 56, top 150, bottom 148, below 314, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 17, top 142, bottom 155, below 315, parity clockwise, type tetrahedral }, tetrahedral { center 158, above 58, top 166, bottom 171, below 337, parity clockwise, type tetrahedral }, tetrahedral { center 161, above 61, top 168, bottom 160, below 340, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 62, top 169, bottom 174, below 347, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 64, top 173, bottom 172, below 348, parity counterclockwise, type tetrahedral }, tetrahedral { center 167, above 65, top 175, bottom 177, below 352, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 71, top 190, bottom 195, below 381, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 70, top 193, bottom 205, below 387, parity clockwise, type tetrahedral }, tetrahedral { center 198, above 73, top 207, bottom 202, below 396, 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 }, conformers { { x { { 179292, 10, -4 }, { 82645, 10, -4 }, { 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 }, { 191927, 10, -4 }, { 164606, 10, -4 }, { 151972, 10, -4 }, { 137286, 10, -4 }, { 219247, 10, -4 }, { 223933, 10, -4 }, { 124651, 10, -4 }, { 109965, 10, -4 }, { 124651, 10, -4 }, { 206613, 10, -4 }, { 82645, 10, -4 }, { 97331, 10, -4 }, { 179292, 10, -4 }, { 55324, 10, -4 }, { 7001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 151972, 10, -4 }, { 7001, 10, -3 }, { 97331, 10, -4 }, { 3403, 10, -3 }, { 97331, 10, -4 }, { 4269, 10, -3 }, { 124651, 10, -4 }, { 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 }, { 201927, 10, -4 }, { 147286, 10, -4 }, { 205273, 10, -4 }, { 141972, 10, -4 }, { 59626, 10, -4 }, { 223933, 10, -4 }, { 76568, 10, -4 }, { 119965, 10, -4 }, { 92645, 10, -4 }, { 114651, 10, -4 }, { 196613, 10, -4 }, { 222594, 10, -4 }, { 213933, 10, -4 }, { 65324, 10, -4 }, { 87331, 10, -4 }, { 118626, 10, -4 }, { 38004, 10, -4 }, { 6001, 10, -3 }, { 169292, 10, -4 }, { 6135, 10, -3 }, { 127286, 10, -4 }, { 109965, 10, -4 }, { 6001, 10, -3 }, { 87331, 10, -4 }, { 141972, 10, -4 }, { 114651, 10, -4 }, { 26941, 10, -4 }, { 5269, 10, -3 }, { 6135, 10, -3 }, { 7001, 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 }, { 174606, 10, -4 }, { 120848, 10, -4 }, { 174606, 10, -4 }, { 165946, 10, -4 }, { 122927, 10, -4 }, { 210587, 10, -4 }, { 165946, 10, -4 }, { 157286, 10, -4 }, { 109258, 10, -4 }, { 157286, 10, -4 }, { 219247, 10, -4 }, { 99747, 10, -4 }, { 215273, 10, -4 }, { 92316, 10, -4 }, { 215273, 10, -4 }, { 82805, 10, -4 }, { 206613, 10, -4 }, { 223933, 10, -4 }, { 206613, 10, -4 }, { 80726, 10, -4 }, { 187953, 10, -4 }, { 187953, 10, -4 }, { 179292, 10, -4 }, { 196613, 10, -4 }, { 183267, 10, -4 }, { 183267, 10, -4 }, { 160632, 10, -4 }, { 160632, 10, -4 }, { 191927, 10, -4 }, { 155946, 10, -4 }, { 196613, 10, -4 }, { 151972, 10, -4 }, { 155946, 10, -4 }, { 191927, 10, -4 }, { 174606, 10, -4 }, { 164606, 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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-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 74, 74, 80, 86, 87, 92, 92, 93, 94, 95, 98, 99, 103, 104, 112, 116, 117, 118, 121, 130, 139, 140, 141, 141, 142, 144, 145, 152, 153, 156, 157, 158, 161, 164, 165, 167, 178, 178, 183, 184, 186, 188, 189, 191, 197, 197, 198, 199, 199, 203, 208, 209, 210 }, aid2 { 203, 204, 84, 39, 38, 94, 95, 41, 98, 99, 101, 101, 43, 42, 44, 126, 47, 46, 49, 48, 55, 51, 152, 153, 53, 56, 17, 156, 157, 162, 162, 58, 61, 62, 64, 65, 183, 184, 188, 189, 71, 192, 192, 70, 199, 204, 73, 203, 208, 209, 210, 211, 211 } } } } } }, 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 { 685, 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 99 }, { 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 '00000371F07FFE00600000000000000000000000000162C000003060 C180000000005801F400001E04100800000D3CE5DE06BFCEF3C99204A80335F77C00828020B122 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-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1- [[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-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]-2-oxo- 1-(sulfanylmethyl)ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamo yl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carb amoyl]-4-guanidino-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-eth yl]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-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[( 2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[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-ox opropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-mercapto-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-mercapto-1-oxopropan-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-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S) -1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S< /I>)-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]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-h ydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxop entan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-ox opentan-2-yl]amino]-1-oxo-3-sulfanylpropan-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-[[(2R)-1-[[(2S)-5-carbamimidamido -1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[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]-2-ox oethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]ami no]-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]-1-oxo- 3-sulfanylpropan-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-[[(2R)-1-[[(2S)-5-carbam imidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[ 2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-ox idanylidene-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]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxida nylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methy l-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino ]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxid anylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]a mino]-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-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1 S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-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-e thyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)e thyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl ]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-guanidin o-butyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-5-ket o-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/C133H207N43O34S2/c1-13-69(8)104(125(206)167-90(54 -75-30-18-15-19-31-75)119(200)175-105(73(12)179)126(207)171-94(64-211)111(192) 152-58-97(181)151-59-98(182)159-93(63-178)120(201)160-84(37-25-49-148-132(141) 142)115(196)168-91(128(209)210)56-77-57-150-81-34-21-20-32-79(77)81)174-124(20 5)103(68(6)7)173-107(188)71(10)156-112(193)83(36-24-48-147-131(139)140)161-121 (202)95(65-212)170-118(199)89(53-74-28-16-14-17-29-74)165-116(197)86(44-45-101 (185)186)162-113(194)82(35-23-47-146-130(137)138)158-99(183)60-154-110(191)92( 62-177)169-117(198)87(52-66(2)3)164-114(195)85(38-26-50-149-133(143)144)163-12 3(204)102(67(4)5)172-100(184)61-153-109(190)88(55-76-40-42-78(180)43-41-76)166 -122(203)96-39-27-51-176(96)127(208)72(11)157-106(187)70(9)155-108(189)80(134) 33-22-46-145-129(135)136/h14-21,28-32,34,40-43,57,66-73,80,82-96,102-105,150,1 77-180,211-212H,13,22-27,33,35-39,44-56,58-65,134H2,1-12H3,(H,151,181)(H,152,1 92)(H,153,190)(H,154,191)(H,155,189)(H,156,193)(H,157,187)(H,158,183)(H,159,18 2)(H,160,201)(H,161,202)(H,162,194)(H,163,204)(H,164,195)(H,165,197)(H,166,203 )(H,167,206)(H,168,196)(H,169,198)(H,170,199)(H,171,207)(H,172,184)(H,173,188) (H,174,205)(H,175,200)(H,185,186)(H,209,210)(H4,135,136,145)(H4,137,138,146)(H 4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t69-,70-,71-,72-,73+,80-,82-,83 -,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,103-,104-,105-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GXANPWQNTKOXCL-RDSBLSFSSA-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 "3015.5265580" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C133H207N43O34S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3016.5" }, { 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(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O )NCC(=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(C(C)C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)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](CC1=CC=CC=C1)C(=O)N[C@@H]([C @@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=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](C(C)C)NC(=O)[C@H](C)NC(=O) [C@H](CCCNC(=N)N)NC(=O)[C@H](CS)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](CC CNC(=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]6CCC N6C(=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 { 126, 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 "3014.5232032" } }, count { heavy-atom 212, atom-chiral 25, atom-chiral-def 25, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }