PC-Compounds ::= { { id { id cid 46882315 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457 }, element { s, s, s, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 3, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 38, 39, 40, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 48, 48, 49, 50, 51, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 98, 98, 98, 99, 99, 100, 100, 100, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 108, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 116, 116, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 122, 123, 123, 125, 125, 126, 126, 126, 127, 127, 128, 128, 128, 130, 130, 130, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 141, 142, 142, 142, 143, 143, 144, 144, 145, 145, 145, 148, 148, 148, 149, 149, 149, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 156, 156, 156, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 164, 164, 164, 166, 166, 166, 168, 168, 168, 169, 169, 171, 171, 172, 172, 172, 173, 174, 174, 176, 176, 176, 177, 177, 178, 178, 178, 179, 179, 179, 180, 180, 182, 182, 184, 185, 185, 186, 186, 187, 188, 188, 188, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 196, 196, 196, 199, 199, 199, 200, 200, 200, 201, 201, 201, 202, 203, 203, 203, 204, 204, 205, 205, 205, 206, 206, 207, 207, 209, 209, 209, 212, 212, 212, 213, 214, 214, 215, 215, 216, 216, 217, 217, 218, 218, 219, 219, 219, 220, 222, 222, 222, 223, 223, 224, 224, 225, 225, 227, 227, 229, 229, 229, 233, 233, 235, 235, 235, 237, 237, 237 }, aid2 { 2, 116, 142, 4, 131, 164, 6, 182, 185, 107, 108, 117, 121, 122, 124, 129, 139, 140, 141, 146, 154, 155, 157, 167, 364, 163, 165, 167, 170, 173, 177, 378, 175, 181, 183, 184, 187, 189, 195, 198, 202, 208, 427, 208, 210, 211, 213, 221, 443, 220, 221, 226, 446, 227, 447, 230, 233, 451, 231, 232, 238, 239, 103, 106, 108, 107, 110, 248, 111, 115, 121, 109, 122, 261, 117, 119, 266, 124, 137, 277, 123, 141, 280, 129, 132, 282, 125, 139, 283, 127, 147, 295, 140, 145, 304, 146, 152, 316, 144, 157, 319, 143, 163, 321, 155, 158, 324, 150, 173, 329, 147, 333, 334, 147, 339, 165, 176, 347, 170, 179, 351, 169, 184, 357, 171, 187, 359, 174, 197, 367, 175, 369, 370, 183, 188, 373, 181, 199, 374, 180, 202, 375, 186, 198, 382, 189, 196, 383, 192, 195, 389, 190, 213, 394, 197, 406, 407, 204, 220, 410, 197, 411, 211, 219, 416, 210, 222, 419, 207, 228, 420, 214, 234, 422, 218, 231, 429, 215, 236, 430, 225, 238, 436, 229, 232, 437, 230, 237, 438, 228, 444, 445, 228, 448, 234, 449, 450, 234, 452, 236, 453, 454, 236, 455, 239, 456, 457, 104, 107, 240, 105, 241, 242, 106, 243, 244, 245, 246, 109, 116, 247, 114, 117, 249, 112, 124, 250, 113, 251, 252, 115, 253, 254, 118, 255, 256, 257, 258, 259, 260, 127, 262, 263, 120, 129, 264, 128, 130, 265, 125, 123, 126, 267, 131, 268, 133, 134, 269, 270, 271, 136, 272, 273, 274, 275, 276, 278, 279, 135, 140, 281, 284, 285, 286, 287, 288, 289, 138, 290, 291, 292, 293, 294, 146, 296, 297, 148, 149, 298, 143, 150, 144, 299, 300, 151, 301, 155, 302, 153, 154, 303, 305, 306, 307, 308, 309, 310, 311, 312, 167, 313, 314, 157, 162, 315, 161, 317, 318, 156, 160, 165, 320, 159, 170, 322, 168, 172, 323, 166, 325, 326, 175, 327, 328, 330, 331, 332, 169, 171, 335, 336, 174, 337, 338, 178, 340, 341, 177, 342, 181, 343, 344, 345, 346, 180, 348, 349, 182, 183, 350, 352, 353, 354, 355, 356, 185, 189, 358, 360, 361, 362, 363, 186, 365, 366, 193, 368, 190, 191, 195, 371, 194, 372, 201, 376, 377, 198, 200, 379, 208, 380, 381, 206, 384, 385, 203, 210, 386, 211, 387, 388, 205, 390, 391, 207, 392, 393, 204, 209, 395, 396, 212, 397, 214, 398, 399, 216, 217, 400, 401, 215, 402, 403, 221, 404, 405, 218, 408, 409, 412, 413, 223, 414, 224, 415, 417, 418, 227, 230, 421, 225, 232, 423, 424, 226, 425, 226, 426, 233, 428, 431, 432, 231, 235, 433, 434, 435, 239, 439, 440, 238, 441, 442 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, single, single, single, single, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 103, above 53, top 104, bottom 107, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 109, above 56, top 116, bottom 108, below 247, parity counterclockwise, type tetrahedral }, tetrahedral { center 110, above 54, top 114, bottom 117, below 249, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 55, top 112, bottom 124, below 250, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 57, top 120, bottom 129, below 264, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 119, top 130, bottom 128, below 265, parity counterclockwise, type tetrahedral }, tetrahedral { center 123, above 59, top 126, bottom 122, below 267, parity counterclockwise, type tetrahedral }, tetrahedral { center 125, above 61, top 131, bottom 121, below 268, parity counterclockwise, type tetrahedral }, tetrahedral { center 132, above 60, top 135, bottom 140, below 281, parity clockwise, type tetrahedral }, tetrahedral { center 143, above 66, top 151, bottom 139, below 301, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 65, top 142, bottom 155, below 302, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 63, top 153, bottom 154, below 303, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 64, top 162, bottom 157, below 315, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 154, top 165, bottom 160, below 320, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 67, top 159, bottom 170, below 322, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 158, top 172, bottom 168, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 169, above 73, top 177, bottom 163, below 342, parity counterclockwise, type tetrahedral }, tetrahedral { center 171, above 74, top 164, bottom 181, below 343, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 71, top 182, bottom 183, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 179, above 72, top 185, bottom 189, below 358, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 80, top 193, bottom 184, below 368, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 77, top 191, bottom 195, below 371, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 83, top 194, bottom 187, below 372, parity counterclockwise, type tetrahedral }, tetrahedral { center 192, above 82, top 200, bottom 198, below 379, parity counterclockwise, type tetrahedral }, tetrahedral { center 196, above 81, top 203, bottom 210, below 386, parity clockwise, type tetrahedral }, tetrahedral { center 204, above 85, top 212, bottom 202, below 397, parity counterclockwise, type tetrahedral }, tetrahedral { center 219, above 87, top 227, bottom 230, below 421, parity clockwise, type tetrahedral }, tetrahedral { center 225, above 93, top 233, bottom 220, below 428, parity counterclockwise, type tetrahedral }, tetrahedral { center 229, above 94, top 235, bottom 231, below 433, 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, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457 }, conformers { { x { { 56611, 10, -4 }, { 60929, 10, -4 }, { 70355, 10, -4 }, { 69704, 10, -4 }, { 95862, 10, -4 }, { 104365, 10, -4 }, { 66395, 10, -4 }, { 47794, 10, -4 }, { 70728, 10, -4 }, { 62417, 10, -4 }, { 46937, 10, -4 }, { 25357, 10, -4 }, { 74839, 10, -4 }, { 79446, 10, -4 }, { 78522, 10, -4 }, { 47054, 10, -4 }, { 22167, 10, -4 }, { 81591, 10, -4 }, { 86258, 10, -4 }, { 56134, 10, -4 }, { 73806, 10, -4 }, { 82315, 10, -4 }, { 83219, 10, -4 }, { 91119, 10, -4 }, { 120594, 10, -4 }, { 4814, 10, -3 }, { 86636, 10, -4 }, { 8366, 10, -3 }, { 69061, 10, -4 }, { 84941, 10, -4 }, { 8438, 10, -3 }, { 88868, 10, -4 }, { 103962, 10, -4 }, { 85727, 10, -4 }, { 85536, 10, -4 }, { 5014, 10, -3 }, { 99929, 10, -4 }, { 84563, 10, -4 }, { 121001, 10, -4 }, { 64701, 10, -4 }, 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41291, 10, -4 }, { -46934, 10, -4 }, { -42423, 10, -4 }, { -22876, 10, -4 }, { -1575, 10, -3 }, { 1081, 10, -3 }, { 529, 10, -4 }, { -22722, 10, -4 }, { -29736, 10, -4 }, { 32375, 10, -4 }, { -22754, 10, -4 }, { -27427, 10, -4 }, { -17631, 10, -4 }, { 43182, 10, -4 }, { -19299, 10, -4 }, { 3334, 10, -3 }, { 26563, 10, -4 }, { -1944, 10, -3 }, { -7698, 10, -4 }, { -24609, 10, -4 }, { 24728, 10, -4 }, { 16126, 10, -4 }, { -5862, 10, -3 }, { -35417, 10, -4 }, { 40644, 10, -4 }, { -14601, 10, -4 }, { -6417, 10, -4 }, { -27929, 10, -4 }, { -30913, 10, -4 }, { 1387, 10, -4 }, { 10518, 10, -4 }, { -14199, 10, -4 }, { 15986, 10, -4 }, { 6527, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-up }, aid1 { 103, 109, 110, 111, 119, 120, 123, 125, 132, 143, 144, 145, 152, 156, 158, 159, 169, 171, 176, 179, 186, 188, 190, 192, 196, 204, 206, 206, 216, 217, 219, 223, 224, 225, 229 }, aid2 { 240, 247, 114, 250, 264, 130, 126, 268, 135, 151, 302, 153, 162, 160, 322, 172, 177, 343, 350, 358, 193, 191, 194, 200, 203, 212, 216, 217, 223, 224, 227, 226, 226, 233, 235 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 836, 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 57 }, { 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 55 }, { 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 48 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003000 00000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020 000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000 000000000000000000'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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxo-ethyl)- 19-(3-amino-3-oxo-propyl)-39,96-bis(carboxymethyl)-10,21,27,30,66-pentakis(3-g uanidinopropyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-16-i sobutyl-5a-isopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-a,2,3a,6a,8,11,1 4,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,9 4,97-tetratriacontaoxo-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,2 3,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-trit riacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]ace tic 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-1 9-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-c arbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78 -[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17, 20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97- tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9, 12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92, 95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan -33-yl]acetic 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 "2-[(1R,5aS,7S,10S,13 S,16S,19S,21S,24R,27S,30S,33S ,36S,39S,42R,48S,54S,57R,60S< /I>,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-carbamimidamidopropyl)-39,96-bis (carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-m ethyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,2 8,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriac ontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17 a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29, 32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriaconta zahexacyclo[55.50.4.424,63.442,81.03,7.0 44,48]nonadecahectan-33-yl]acetic 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-1 9-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-c arbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78 -[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17, 20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97- tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9, 12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92, 95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan -33-yl]acetic 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-azanyl-2-oxidanylid ene-ethyl)-19-(3-azanyl-3-oxidanylidene-propyl)-13,60-bis[(2S)-butan-2-yl]-10, 21,27,30,66-pentakis(3-carbamimidamidopropyl)-36,87,93-tris(hydroxymethyl)-39, 96-bis(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-meth ylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67 ,70,73,76,79,82,85,88,91,94,97-tetratriacontakis(oxidanylidene)-5a-propan-2-yl -9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44 ,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55 .50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]ethanoic 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-keto-ethyl) -19-(3-amino-3-keto-propyl)-39,96-bis(carboxymethyl)-10,21,27,30,66-pentakis(3 -guanidinopropyl)-78-(4-hydroxybenzyl)-16-isobutyl-5a-isopropyl-a,2,3a,6a,8,11 ,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91 ,94,97-tetratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-meth ylpropyl]-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35 ,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahex acyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic 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/C137H218N50O46S6/c1-10-63(7)104-129(230)175-74(39 -61(3)4)117(218)167-69(30-31-91(138)192)106(207)68(19-12-32-150-133(140)141)10 8(209)178-84-56-235-236-57-85-124(225)168-70(20-13-33-151-134(142)143)109(210) 157-48-96(197)164-76(41-92(139)193)110(211)158-49-95(196)163-75(40-66-26-28-67 (191)29-27-66)118(219)179-83-55-234-238-59-87(181-120(221)79(44-102(205)206)17 4-122(223)82(54-190)176-119(220)78(43-101(203)204)173-115(216)72(22-15-35-153- 136(146)147)169-114(215)71(170-123(84)224)21-14-34-152-135(144)145)131(232)186 -37-17-24-89(186)126(227)161-47-94(195)162-65(9)107(208)177-86(125(226)185-105 (64(8)11-2)130(231)180-85)58-237-239-60-88(132(233)187-38-18-25-90(187)127(228 )171-73(116(217)184-104)23-16-36-154-137(148)149)182-128(229)103(62(5)6)183-99 (200)46-155-93(194)45-156-111(212)77(42-100(201)202)172-121(222)81(53-189)166- 98(199)50-159-112(213)80(52-188)165-97(198)51-160-113(83)214/h26-29,61-65,68-9 0,103-105,188-191H,10-25,30-60H2,1-9H3,(H2,138,192)(H2,139,193)(H,155,194)(H,1 56,212)(H,157,210)(H,158,211)(H,159,213)(H,160,214)(H,161,227)(H,162,195)(H,16 3,196)(H,164,197)(H,165,198)(H,166,199)(H,167,218)(H,168,225)(H,169,215)(H,170 ,224)(H,171,228)(H,172,222)(H,173,216)(H,174,223)(H,175,230)(H,176,220)(H,177, 208)(H,178,209)(H,179,219)(H,180,231)(H,181,221)(H,182,229)(H,183,200)(H,184,2 17)(H,185,226)(H,201,202)(H,203,204)(H,205,206)(H4,140,141,150)(H4,142,143,151 )(H4,144,145,152)(H4,146,147,153)(H4,148,149,154)/t63-,64-,65-,68-,69-,70-,71- ,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,1 03-,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 "LBMJHLMIQGPEIP-JJKFDFICSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -158, 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 "3492.4614115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C137H218N50O46S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3493.9" }, { 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)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O )NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC( C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C (=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCNC( =N)N)C(C)C)CC(=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N) N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=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]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C @H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C @H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC [C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C( =O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)C CC(=O)N)CC(C)C)[C@@H](C)CC)CCCNC(=N)N)C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)C NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(= O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=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 { 17, 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 "3491.4580567" } }, count { heavy-atom 239, atom-chiral 29, atom-chiral-def 29, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }