PC-Compounds ::= { { id { id cid 25200029 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516 }, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 34, 35, 36, 36, 37, 38, 39, 40, 41, 42, 42, 43, 43, 44, 45, 46, 47, 48, 49, 49, 50, 51, 52, 53, 54, 55, 56, 56, 57, 57, 58, 59, 60, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 114, 114, 114, 116, 116, 116, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 123, 123, 124, 124, 124, 125, 125, 125, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 136, 137, 137, 138, 138, 138, 140, 141, 141, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 149, 150, 150, 151, 151, 152, 152, 156, 156, 156, 157, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 164, 165, 166, 166, 168, 168, 170, 170, 170, 171, 171, 172, 172, 175, 176, 176, 177, 177, 177, 178, 178, 179, 179, 179, 180, 181, 181, 181, 182, 182, 183, 183, 184, 184, 185, 186, 186, 187, 187, 187, 188, 188, 188, 189, 189, 189, 190, 190, 190, 191, 191, 192, 192, 192, 193, 193, 193, 196, 196, 197, 197, 199, 199, 200, 200, 201, 201, 201, 202, 202, 202, 203, 203, 204, 204, 204, 205, 205, 205, 206, 207, 207, 209, 209, 210, 210, 211, 211, 211, 212, 212, 212, 214, 214, 214, 215, 215, 215, 218, 218, 218, 219, 219, 219, 221, 222, 222, 223, 223, 224, 225, 225, 226, 226, 226, 227, 227, 229, 229, 229, 230, 230, 230, 231, 231, 232, 232, 234, 234, 234, 236, 236, 236, 238, 238, 238, 240, 241, 241, 241, 242, 242, 244, 244, 244, 245, 246, 246, 248, 248, 248, 249, 249, 249, 250, 250, 250, 251, 251, 251, 253, 253, 253, 255, 255, 255, 256, 256, 256, 257, 258, 258, 260, 260, 260, 263, 263, 263, 264, 264, 264, 265, 265, 266, 266, 266, 267, 267 }, aid2 { 2, 141, 162, 4, 158, 190, 6, 191, 230, 115, 117, 122, 126, 136, 139, 140, 142, 150, 347, 149, 152, 356, 153, 155, 359, 154, 155, 157, 165, 169, 172, 395, 173, 174, 175, 180, 185, 194, 195, 198, 207, 442, 208, 217, 450, 213, 216, 220, 221, 224, 228, 465, 231, 467, 228, 233, 235, 237, 240, 243, 492, 243, 245, 247, 252, 254, 257, 259, 510, 261, 511, 259, 261, 262, 265, 512, 110, 112, 115, 114, 122, 280, 117, 119, 281, 123, 136, 298, 126, 133, 305, 131, 135, 140, 137, 149, 320, 139, 145, 323, 142, 147, 325, 143, 157, 331, 148, 167, 338, 153, 159, 341, 151, 165, 342, 154, 163, 350, 161, 175, 362, 166, 180, 364, 169, 177, 365, 168, 185, 366, 167, 368, 369, 174, 179, 372, 167, 373, 173, 188, 374, 178, 198, 391, 193, 195, 404, 184, 221, 410, 186, 216, 411, 194, 214, 414, 203, 224, 431, 208, 226, 436, 220, 229, 439, 213, 440, 441, 225, 233, 451, 223, 239, 452, 222, 453, 454, 227, 240, 460, 232, 245, 464, 235, 241, 466, 237, 244, 469, 239, 474, 475, 242, 257, 484, 239, 485, 247, 249, 486, 246, 254, 489, 252, 256, 493, 258, 262, 497, 267, 268, 513, 268, 514, 515, 268, 516, 111, 117, 269, 113, 270, 271, 113, 272, 273, 274, 275, 115, 116, 276, 118, 120, 277, 124, 278, 279, 121, 126, 282, 283, 284, 285, 127, 128, 286, 123, 125, 287, 288, 289, 290, 129, 130, 291, 292, 293, 294, 295, 296, 297, 299, 300, 301, 302, 303, 304, 132, 139, 306, 134, 307, 308, 141, 142, 309, 135, 310, 311, 312, 313, 137, 138, 314, 144, 315, 316, 143, 317, 318, 146, 319, 148, 321, 322, 150, 153, 324, 155, 326, 327, 152, 154, 328, 329, 330, 151, 156, 332, 158, 333, 160, 334, 335, 336, 337, 161, 339, 340, 164, 169, 343, 344, 345, 346, 348, 349, 166, 351, 352, 170, 173, 353, 171, 354, 355, 168, 174, 357, 172, 358, 176, 360, 361, 182, 183, 181, 363, 178, 196, 197, 191, 194, 367, 189, 370, 187, 195, 371, 184, 375, 376, 377, 199, 378, 200, 379, 192, 380, 186, 204, 381, 202, 382, 383, 207, 208, 384, 213, 385, 386, 203, 387, 388, 389, 390, 201, 392, 393, 198, 205, 394, 209, 396, 210, 397, 206, 398, 206, 399, 218, 219, 400, 211, 401, 402, 220, 403, 215, 405, 406, 212, 407, 408, 409, 412, 413, 217, 415, 217, 416, 222, 417, 418, 223, 419, 420, 216, 421, 422, 228, 423, 424, 425, 426, 427, 428, 429, 430, 227, 432, 433, 434, 435, 225, 231, 437, 234, 235, 438, 443, 444, 236, 237, 445, 232, 446, 447, 238, 448, 233, 449, 455, 456, 457, 243, 458, 459, 461, 462, 463, 242, 247, 248, 468, 250, 470, 251, 252, 471, 246, 472, 473, 476, 477, 478, 253, 254, 479, 259, 480, 481, 261, 482, 483, 255, 487, 488, 263, 264, 490, 260, 262, 491, 258, 265, 494, 266, 495, 496, 498, 499, 500, 501, 502, 503, 504, 505, 267, 506, 507, 508, 509 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, single, single, double, single, single, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, single, single, double, single, single, double, double, double, double, double, single, single, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 110, above 62, top 111, bottom 117, below 269, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 63, top 115, bottom 116, below 276, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 114, top 118, bottom 120, below 277, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 64, top 126, bottom 121, below 282, parity counterclockwise, type tetrahedral }, tetrahedral { center 123, above 65, top 125, bottom 122, below 287, parity counterclockwise, type tetrahedral }, tetrahedral { center 131, above 67, top 139, bottom 132, below 306, parity counterclockwise, type tetrahedral }, tetrahedral { center 133, above 66, top 142, bottom 141, below 309, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 68, top 136, bottom 138, below 314, parity clockwise, type tetrahedral }, tetrahedral { center 143, above 71, top 146, bottom 140, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 69, top 153, bottom 150, below 324, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 70, top 154, bottom 152, below 328, parity counterclockwise, type tetrahedral }, tetrahedral { center 150, above 15, top 156, bottom 145, below 332, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 74, top 158, bottom 149, below 333, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 17, top 160, bottom 147, below 334, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 73, top 169, bottom 164, below 343, parity counterclockwise, type tetrahedral }, tetrahedral { center 163, above 75, top 173, bottom 170, below 353, parity counterclockwise, type tetrahedral }, tetrahedral { center 166, above 77, top 174, bottom 162, below 357, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 79, top 165, bottom 172, below 358, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 25, top 181, bottom 168, below 363, parity counterclockwise, type tetrahedral }, tetrahedral { center 177, above 78, top 191, bottom 194, below 367, parity clockwise, type tetrahedral }, tetrahedral { center 178, above 84, top 189, bottom 175, below 370, parity counterclockwise, type tetrahedral }, tetrahedral { center 179, above 81, top 187, bottom 195, below 371, parity clockwise, type tetrahedral }, tetrahedral { center 184, above 86, top 180, bottom 192, below 380, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 87, top 185, bottom 204, below 381, parity clockwise, type tetrahedral }, tetrahedral { center 188, above 83, top 207, bottom 208, below 384, parity clockwise, type tetrahedral }, tetrahedral { center 193, above 85, top 198, bottom 205, below 394, parity clockwise, type tetrahedral }, tetrahedral { center 203, above 89, top 190, bottom 220, below 403, parity clockwise, type tetrahedral }, tetrahedral { center 225, above 93, top 224, bottom 231, below 437, parity clockwise, type tetrahedral }, tetrahedral { center 226, above 90, top 235, bottom 234, below 438, parity counterclockwise, type tetrahedral }, tetrahedral { center 229, above 91, top 237, bottom 236, below 445, parity counterclockwise, type tetrahedral }, tetrahedral { center 231, above 43, top 238, bottom 225, below 448, parity counterclockwise, type tetrahedral }, tetrahedral { center 232, above 97, top 233, bottom 230, below 449, parity counterclockwise, type tetrahedral }, tetrahedral { center 241, above 98, top 248, bottom 247, below 468, parity counterclockwise, type tetrahedral }, tetrahedral { center 242, above 101, top 240, bottom 250, below 470, parity clockwise, type tetrahedral }, tetrahedral { center 244, above 99, top 251, bottom 252, below 471, parity clockwise, type tetrahedral }, tetrahedral { center 249, above 103, top 254, bottom 253, below 479, parity counterclockwise, type tetrahedral }, tetrahedral { center 256, above 105, top 262, bottom 260, below 491, parity counterclockwise, type tetrahedral }, tetrahedral { center 258, above 106, top 265, bottom 257, below 494, 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, 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497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516 }, conformers { { x { { 9, 10, 0 }, { 45, 10, -1 }, { 121765, 10, -4 }, { 106875, 10, -4 }, { 153, 10, -1 }, { 1425, 10, -2 }, { 975, 10, -2 }, { 106364, 10, -4 }, { 102, 10, -1 }, { 10125, 10, -3 }, { 11, 10, 0 }, { 61875, 10, -4 }, { 73636, 10, -4 }, { 141429, 10, -4 }, { 42, 10, -1 }, { 106364, 10, -4 }, { 126, 10, -1 }, { 78, 10, -1 }, { 45, 10, -1 }, { 162, 10, -1 }, { 57857, 10, -4 }, { 7, 10, 0 }, { 84375, 10, -4 }, { 27, 10, -1 }, { 125, 10, -1 }, { 155455, 10, -4 }, { 5625, 10, -3 }, { 78, 10, -1 }, { 9, 10, -1 }, { 102, 10, -1 }, { 135, 10, -1 }, { 73636, 10, -4 }, { 675, 10, -2 }, { 151875, 10, -4 }, { 163125, 10, -4 }, { 138, 10, -1 }, { 68824, 10, -4 }, { 63, 10, -1 }, { 6429, 10, -4 }, { 6923, 10, -4 }, { 1125, 10, -2 }, { 9, 10, 0 }, { 122727, 10, -4 }, { 106364, 10, -4 }, { 1575, 10, -2 }, { 163125, 10, -4 }, { 5625, 10, -4 }, { 6, 10, -1 }, { 19286, 10, -4 }, { 32143, 10, 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179, 182, 183, 184, 186, 188, 193, 196, 197, 199, 200, 203, 209, 210, 225, 226, 229, 231, 232, 241, 242, 244, 249, 256, 258 }, aid2 { 111, 115, 120, 121, 125, 132, 141, 138, 146, 153, 154, 15, 158, 17, 164, 170, 162, 165, 182, 183, 25, 196, 197, 191, 189, 187, 199, 200, 192, 204, 207, 205, 209, 210, 206, 206, 190, 217, 217, 224, 234, 236, 43, 230, 248, 250, 251, 253, 260, 265 } } } } } }, 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 { 943, 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 65 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 58 }, { 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 50 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003060 00000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020 000988818E08888A763E82D93394700026F613989807BFDFA28E20000000000000004000000000 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 "3-[(aR,1S,3aS,4R,6aR,7R,9aS,10R,12aR,13S,16R,19S,22R,28R,3 1S,34S,37R,40S,46S,52R,55R,58R,61R,67R,70R,73R,76R,79S,82R,88S,91R,94S,97R)-34 -(4-aminobutyl)-40-(2-amino-2-oxo-ethyl)-58-benzyl-10,13,22,46-tetrakis(carbox ymethyl)-16,37,76-tris(3-guanidinopropyl)-4,55,70,97-tetrakis[(1S)-1-hydroxyet hyl]-3a,19-bis(hydroxymethyl)-a-[(4-hydroxyphenyl)methyl]-12a,28-diisobutyl-79 ,91-diisopropyl-6a,9a-dimethyl-82-[(1R)-1-methylpropyl]-1a,2,4a,5,7a,8,10a,11, 13a,14,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,8 9,92,95,98-heptatriacontaoxo-19a,20a,23a,24a,27a,28a-hexathia-2a,3,5a,6,8a,9,1 1a,12,14a,15,17a,18,21,24,27,30,33,36,39,42,45,48,54,57,60,63,66,69,72,75,78,8 1,84,90,93,96,99-heptatriacontazahexacyclo[59.56.4.47,73.431,94.048,52.084,88] nonacosahectan-67-yl]propanoic 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 "3-[(aR,1S,3aS,4R,6aR,7R,9aS,10R,12aR,13S,16R,19S,22R,28R,3 1S,34S,37R,40S,46S,52R,55R,58R,61R,67R,70R,73R,76R,79S,82R,88S,91R,94S,97R)-34 -(4-aminobutyl)-40-(2-amino-2-oxoethyl)-82-[(2R)-butan-2-yl]-16,37,76-tris(3-c arbamimidamidopropyl)-10,13,22,46-tetrakis(carboxymethyl)-4,55,70,97-tetrakis[ (1S)-1-hydroxyethyl]-3a,19-bis(hydroxymethyl)-a-[(4-hydroxyphenyl)methyl]-6a,9 a-dimethyl-12a,28-bis(2-methylpropyl)-1a,2,4a,5,7a,8,10a,11,13a,14,16a,17,20,2 3,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,89,92,95,98-heptatr iacontaoxo-58-(phenylmethyl)-79,91-di(propan-2-yl)-19a,20a,23a,24a,27a,28a-hex athia-2a,3,5a,6,8a,9,11a,12,14a,15,17a,18,21,24,27,30,33,36,39,42,45,48,54,57, 60,63,66,69,72,75,78,81,84,90,93,96,99-heptatriacontazahexacyclo[59.56.4.47,73 .431,94.048,52.084,88]nonacosahectan-67-yl]propanoic 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 "3-[(aR,1S,3aS,4R ,6aR,7R,9aS,10R,12aR,1 3S,16R,19S,22R,28R,31S,34S,37 R,40S,46S,52R,55R,58R,61R,67< I>R,70R,73R,76R,79S,82R,88S,91R,94S,97R)-34-(4-aminobutyl)-40-(2-amino-2-oxoethyl)-58-ben zyl-82-[(2R)-butan-2-yl]-16,37,76-tris(3-carbamimidamidopropyl)-10,13,2 2,46-tetrakis(carboxymethyl)-4,55,70,97-tetrakis[(1S)-1-hydroxyethyl]-3 a,19-bis(hydroxymethyl)-a-[(4-hydroxyphenyl)methyl]-6a,9< I>a-dimethyl-12a,28-bis(2-methylpropyl)-1a,2,4a,5,7a,8,10a,11,13a,14,16a,17,20,23,26,29,32,35,38,41,44, 47,53,56,59,62,65,68,71,74,77,80,83,89,92,95,98-heptatriacontaoxo-79,91-di(pro pan-2-yl)-19a,20a,23a,24a,27a,28a-he xathia-2a,3,5a,6,8a,9,11a,12,14a,15,17a< /I>,18,21,24,27,30,33,36,39,42,45,48,54,57,60,63,66,69,72,75,78,81,84,90,93,96 ,99-heptatriacontazahexacyclo[59.56.4.47,73.431,94.048,52.084,88]nonacosahectan-67-yl]propanoic 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 "3-[(aR,1S,3aS,4R,6aR,7R,9aS,10R,12aR,13S,16R,19S,22R,28R,3 1S,34S,37R,40S,46S,52R,55R,58R,61R,67R,70R,73R,76R,79S,82R,88S,91R,94S,97R)-34 -(4-aminobutyl)-40-(2-amino-2-oxoethyl)-58-benzyl-82-[(2R)-butan-2-yl]-16,37,7 6-tris(3-carbamimidamidopropyl)-10,13,22,46-tetrakis(carboxymethyl)-4,55,70,97 -tetrakis[(1S)-1-hydroxyethyl]-3a,19-bis(hydroxymethyl)-a-[(4-hydroxyphenyl)me thyl]-6a,9a-dimethyl-12a,28-bis(2-methylpropyl)-1a,2,4a,5,7a,8,10a,11,13a,14,1 6a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,89,92,95, 98-heptatriacontaoxo-79,91-di(propan-2-yl)-19a,20a,23a,24a,27a,28a-hexathia-2a ,3,5a,6,8a,9,11a,12,14a,15,17a,18,21,24,27,30,33,36,39,42,45,48,54,57,60,63,66 ,69,72,75,78,81,84,90,93,96,99-heptatriacontazahexacyclo[59.56.4.47,73.431,94. 048,52.084,88]nonacosahectan-67-yl]propanoic 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 "3-[(aR,1S,3aS,4R,6aR,7R,9aS,10R,12aR,13S,16R,19S,22R,28R,3 1S,34S,37R,40S,46S,52R,55R,58R,61R,67R,70R,73R,76R,79S,82R,88S,91R,94S,97R)-34 -(4-azanylbutyl)-40-(2-azanyl-2-oxidanylidene-ethyl)-82-[(2R)-butan-2-yl]-16,3 7,76-tris(3-carbamimidamidopropyl)-3a,19-bis(hydroxymethyl)-10,13,22,46-tetrak is(2-hydroxy-2-oxoethyl)-a-[(4-hydroxyphenyl)methyl]-6a,9a-dimethyl-12a,28-bis (2-methylpropyl)-4,55,70,97-tetrakis[(1S)-1-oxidanylethyl]-1a,2,4a,5,7a,8,10a, 11,13a,14,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,8 3,89,92,95,98-heptatriacontakis(oxidanylidene)-58-(phenylmethyl)-79,91-di(prop an-2-yl)-19a,20a,23a,24a,27a,28a-hexathia-2a,3,5a,6,8a,9,11a,12,14a,15,17a,18, 21,24,27,30,33,36,39,42,45,48,54,57,60,63,66,69,72,75,78,81,84,90,93,96,99-hep tatriacontazahexacyclo[59.56.4.47,73.431,94.048,52.084,88]nonacosahectan-67-yl ]propanoic 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 "3-[(aR,1S,3aS,4R,6aR,7R,9aS,10R,12aR,13S,16R,19S,22R,28R,3 1S,34S,37R,40S,46S,52R,55R,58R,61R,67R,70R,73R,76R,79S,82R,88S,91R,94S,97R)-34 -(4-aminobutyl)-40-(2-amino-2-keto-ethyl)-58-benzyl-10,13,22,46-tetrakis(carbo xymethyl)-16,37,76-tris(3-guanidinopropyl)-a-(4-hydroxybenzyl)-4,55,70,97-tetr akis[(1S)-1-hydroxyethyl]-12a,28-diisobutyl-79,91-diisopropyl-1a,2,4a,5,7a,8,1 0a,11,13a,14,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,8 0,83,89,92,95,98-heptatriacontaketo-6a,9a-dimethyl-3a,19-dimethylol-82-[(1R)-1 -methylpropyl]-19a,20a,23a,24a,27a,28a-hexathia-2a,3,5a,6,8a,9,11a,12,14a,15,1 7a,18,21,24,27,30,33,36,39,42,45,48,54,57,60,63,66,69,72,75,78,81,84,90,93,96, 99-heptatriacontazahexacyclo[59.56.4.47,73.431,94.048,52.084,88]nonacosahectan -67-yl]propionic 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/C159H248N48O55S6/c1-17-73(10)119-156(262)207-47-2 7-35-106(207)147(253)200-117(71(6)7)149(255)196-104-68-268-265-65-101-142(248) 183-83(30-21-22-42-160)130(236)181-84(31-23-43-168-157(162)163)131(237)186-92( 52-107(161)215)127(233)172-59-110(218)179-96(56-116(228)229)155(261)206-46-26- 34-105(206)148(254)205-123(79(16)213)152(258)190-90(50-80-28-19-18-20-29-80)13 7(243)194-99-63-263-264-64-100(180-111(219)60-171-126(232)88(48-69(2)3)185-125 (231)75(12)175-124(230)74(11)176-140(246)97(61-208)193-136(242)91(51-81-36-38- 82(214)39-37-81)191-151(257)120(76(13)210)204-146(104)252)145(251)203-122(78(1 5)212)154(260)198-103(67-267-266-66-102(143(249)184-86(33-25-45-170-159(166)16 7)133(239)199-118(72(8)9)150(256)201-119)197-153(259)121(77(14)211)202-134(240 )87(40-41-112(220)221)177-108(216)57-174-129(99)235)144(250)189-95(55-115(226) 227)139(245)188-94(54-114(224)225)138(244)182-85(32-24-44-169-158(164)165)132( 238)192-98(62-209)141(247)187-93(53-113(222)223)128(234)173-58-109(217)178-89( 49-70(4)5)135(241)195-101/h18-20,28-29,36-39,69-79,83-106,117-123,208-214H,17, 21-27,30-35,40-68,160H2,1-16H3,(H2,161,215)(H,171,232)(H,172,233)(H,173,234)(H ,174,235)(H,175,230)(H,176,246)(H,177,216)(H,178,217)(H,179,218)(H,180,219)(H, 181,236)(H,182,244)(H,183,248)(H,184,249)(H,185,231)(H,186,237)(H,187,247)(H,1 88,245)(H,189,250)(H,190,258)(H,191,257)(H,192,238)(H,193,242)(H,194,243)(H,19 5,241)(H,196,255)(H,197,259)(H,198,260)(H,199,239)(H,200,253)(H,201,256)(H,202 ,240)(H,203,251)(H,204,252)(H,205,254)(H,220,221)(H,222,223)(H,224,225)(H,226, 227)(H,228,229)(H4,162,163,168)(H4,164,165,169)(H4,166,167,170)/t73-,74-,75+,7 6+,77+,78+,79+,83+,84-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94+,95-,96+,97+,98+ ,99+,100-,101-,102+,103+,104-,105-,106+,117-,118+,119-,120-,121-,122-,123-/m1/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CFRTULIKXDWFLG-ODUDISMNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -142, 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 "3902.6442461" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C159H248N48O55S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3904.4" }, { 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)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC( C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC6CSSCC(C(=O)NC(C(=O) NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)CNC6=O )CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4 )CC(C)C)CC(=O)O)CO)CCCNC(=N)N)CC(=O)O)CC(=O)O)C(C)O)NC(=O)CNC(=O)C(NC(=O)C(NC( =O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)O)CC7=CC=C(C=C7)O)CO)C)C)CC(C)C)CC8=CC= CC=C8)C(C)O)CC(=O)O)CC(=O)N)CCCNC(=N)N)CCCCN)C(C)C" }, { 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)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@@H ]3CSSC[C@@H]4C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N5CC C[C@@H]5C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H]6CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@ @H](CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCNC(=N)N)NC(=O)[C@H](N C(=O)[C@H](NC(=O)CNC6=O)CCC(=O)O)[C@H](C)O)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](C(=O)NCC(=O)N[C@@H](C(=O)N4)CC(C)C)CC(=O)O)CO)CCCN C(=N)N)CC(=O)O)CC(=O)O)[C@H](C)O)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC3=O)[C@H](C)O)CC7=CC=C(C=C7)O)CO)C)C)CC( C)C)CC8=CC=CC=C8)[C@H](C)O)CC(=O)O)CC(=O)N)CCCNC(=N)N)CCCCN)C(C)C" }, { 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 { 179, 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 "3901.6408912" } }, count { heavy-atom 268, atom-chiral 38, atom-chiral-def 38, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }