PC-Compound ::= { id { id cid 16197309 }, 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 }, element { s, s, s, s, s, s, s, s, s, s, s, s, s, s, p, p, p, p, p, p, p, p, p, p, p, p, p, p, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value -1 }, { aid 7, value -1 }, { aid 9, value -1 }, { aid 11, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 25, 26, 26, 27, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 49, 50, 51, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 68, 69, 70, 70, 71, 72, 73, 74, 75, 76, 81, 84, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 96, 97, 98, 99, 100, 101, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 129, 129, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 158, 158, 159, 159, 160, 160, 161, 161, 162, 162, 163, 163, 164, 164, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 172, 173, 173, 173, 174, 174, 174, 175, 175, 175, 176, 176, 176, 177, 177, 178, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 188, 188, 189, 189, 189, 190, 191, 192, 192, 192, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 197, 198, 198, 199, 199, 200, 200, 201, 201, 202, 202, 203, 203, 204, 204, 205, 205, 206, 206, 207, 207, 207, 208, 209, 209, 210, 210, 211, 211, 212, 212, 213, 213, 213, 214, 214, 215, 215, 215, 216, 217, 217, 217, 218, 218, 219, 219, 220, 220, 221, 221, 222, 222, 223, 223, 224, 224, 225, 225, 226, 226, 227, 227, 234, 234, 234, 238, 238, 239, 240, 240, 243, 243, 244, 244, 245, 245, 247, 247, 249, 249, 250, 250, 251, 251, 252, 252, 253, 253, 254, 254, 255, 255, 256, 256, 257, 257, 258, 258, 259, 259, 269, 269, 272, 272, 273, 273, 277, 277, 279, 279, 281, 281 }, aid2 { 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 28, 28, 40, 54, 71, 77, 41, 55, 72, 78, 42, 56, 73, 79, 43, 57, 74, 80, 46, 63, 75, 82, 44, 58, 45, 59, 47, 60, 48, 61, 50, 62, 53, 64, 81, 83, 52, 66, 65, 76, 85, 95, 67, 69, 157, 179, 158, 180, 159, 181, 160, 182, 161, 183, 162, 185, 163, 186, 164, 184, 165, 187, 177, 190, 178, 191, 148, 149, 150, 151, 152, 153, 156, 154, 155, 193, 197, 166, 196, 208, 173, 192, 201, 202, 203, 204, 198, 199, 200, 205, 206, 209, 210, 195, 211, 212, 214, 216, 213, 217, 239, 401, 402, 403, 404, 405, 243, 417, 218, 420, 422, 228, 229, 230, 231, 232, 233, 235, 236, 237, 244, 423, 241, 242, 246, 248, 275, 278, 179, 219, 228, 180, 220, 229, 181, 221, 230, 182, 222, 231, 183, 223, 232, 184, 224, 233, 185, 225, 235, 186, 226, 236, 187, 227, 237, 190, 238, 241, 191, 240, 242, 197, 245, 246, 208, 247, 248, 216, 273, 275, 239, 277, 278, 228, 260, 229, 261, 230, 262, 231, 263, 232, 264, 233, 265, 235, 266, 236, 267, 237, 268, 241, 270, 242, 271, 246, 274, 248, 276, 260, 426, 427, 261, 428, 429, 262, 430, 431, 265, 432, 433, 263, 434, 435, 264, 436, 437, 266, 438, 439, 267, 440, 441, 268, 442, 443, 270, 444, 445, 271, 446, 447, 275, 280, 274, 449, 450, 276, 451, 452, 278, 282, 280, 453, 454, 282, 455, 456, 157, 167, 283, 158, 168, 284, 159, 169, 285, 164, 172, 286, 160, 170, 287, 161, 171, 288, 162, 174, 289, 163, 175, 290, 165, 176, 291, 198, 292, 200, 293, 199, 294, 202, 295, 201, 296, 204, 297, 203, 298, 206, 299, 205, 300, 177, 188, 301, 179, 302, 303, 180, 304, 305, 181, 306, 307, 182, 308, 309, 183, 312, 313, 184, 310, 311, 178, 189, 314, 185, 315, 316, 186, 317, 318, 187, 319, 320, 210, 321, 209, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 190, 332, 333, 191, 334, 335, 336, 337, 193, 194, 338, 212, 339, 197, 340, 341, 196, 207, 342, 211, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 208, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 214, 215, 374, 244, 375, 216, 376, 377, 378, 218, 243, 379, 234, 380, 249, 381, 250, 382, 251, 383, 252, 384, 253, 385, 254, 386, 255, 387, 256, 388, 257, 389, 239, 390, 391, 258, 393, 392, 259, 394, 395, 396, 397, 398, 269, 399, 272, 400, 260, 406, 261, 407, 262, 408, 263, 409, 264, 410, 265, 411, 266, 412, 267, 413, 268, 414, 270, 415, 271, 416, 274, 418, 276, 419, 279, 421, 281, 424, 280, 425, 282, 448 }, order { single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, double, double, double, double, double, double, double, single, single, double, double, 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, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 148, above 40, top 157, bottom 167, below 283, parity any, type tetrahedral }, tetrahedral { center 149, above 41, top 158, bottom 168, below 284, parity any, type tetrahedral }, tetrahedral { center 150, above 42, top 159, bottom 169, below 285, parity any, type tetrahedral }, tetrahedral { center 151, above 43, top 164, bottom 172, below 286, parity any, type tetrahedral }, tetrahedral { center 152, above 44, top 160, bottom 170, below 287, parity any, type tetrahedral }, tetrahedral { center 153, above 45, top 161, bottom 171, below 288, parity any, type tetrahedral }, tetrahedral { center 154, above 47, top 162, bottom 174, below 289, parity any, type tetrahedral }, tetrahedral { center 155, above 48, top 163, bottom 175, below 290, parity any, type tetrahedral }, tetrahedral { center 156, above 46, top 165, bottom 176, below 291, parity any, type tetrahedral }, tetrahedral { center 157, above 29, top 148, bottom 198, below 292, parity any, type tetrahedral }, tetrahedral { center 158, above 30, top 149, bottom 200, below 293, parity any, type tetrahedral }, tetrahedral { center 159, above 31, top 150, bottom 199, below 294, parity any, type tetrahedral }, tetrahedral { center 160, above 32, top 152, bottom 202, below 295, parity any, type tetrahedral }, tetrahedral { center 161, above 33, top 153, bottom 201, below 296, parity any, type tetrahedral }, tetrahedral { center 162, above 34, top 154, bottom 204, below 297, parity any, type tetrahedral }, tetrahedral { center 163, above 35, top 155, bottom 203, below 298, parity any, type tetrahedral }, tetrahedral { center 164, above 36, top 151, bottom 206, below 299, parity any, type tetrahedral }, tetrahedral { center 165, above 37, top 156, bottom 205, below 300, parity any, type tetrahedral }, tetrahedral { center 166, above 50, top 177, bottom 188, below 301, parity any, type tetrahedral }, tetrahedral { center 173, above 52, top 178, bottom 189, below 314, parity any, type tetrahedral }, tetrahedral { center 177, above 38, top 166, bottom 210, below 321, parity any, type tetrahedral }, tetrahedral { center 178, above 39, top 173, bottom 209, below 322, parity any, type tetrahedral }, tetrahedral { center 179, above 29, top 103, bottom 167, below 323, parity any, type tetrahedral }, tetrahedral { center 180, above 30, top 104, bottom 168, below 324, parity any, type tetrahedral }, tetrahedral { center 181, above 31, top 105, bottom 169, below 325, parity any, type tetrahedral }, tetrahedral { center 182, above 32, top 106, bottom 170, below 326, parity any, type tetrahedral }, tetrahedral { center 183, above 33, top 107, bottom 171, below 327, parity any, type tetrahedral }, tetrahedral { center 184, above 36, top 108, bottom 172, below 328, parity any, type tetrahedral }, tetrahedral { center 185, above 34, top 109, bottom 174, below 329, parity any, type tetrahedral }, tetrahedral { center 186, above 35, top 110, bottom 175, below 330, parity any, type tetrahedral }, tetrahedral { center 187, above 37, top 111, bottom 176, below 331, parity any, type tetrahedral }, tetrahedral { center 190, above 38, top 112, bottom 188, below 336, parity any, type tetrahedral }, tetrahedral { center 191, above 39, top 113, bottom 189, below 337, parity any, type tetrahedral }, tetrahedral { center 192, above 53, top 193, bottom 194, below 338, parity any, type tetrahedral }, tetrahedral { center 193, above 49, top 192, bottom 212, below 339, parity any, type tetrahedral }, tetrahedral { center 195, above 65, top 196, bottom 207, below 342, parity any, type tetrahedral }, tetrahedral { center 196, above 51, top 195, bottom 211, below 343, parity any, type tetrahedral }, tetrahedral { center 197, above 49, top 114, bottom 194, below 344, parity any, type tetrahedral }, tetrahedral { center 208, above 51, top 115, bottom 207, below 365, parity any, type tetrahedral }, tetrahedral { center 213, above 69, top 214, bottom 215, below 374, parity any, type tetrahedral }, tetrahedral { center 214, above 68, top 213, bottom 244, below 375, parity any, type tetrahedral }, tetrahedral { center 216, above 68, top 116, bottom 215, below 378, parity any, type tetrahedral }, tetrahedral { center 217, above 70, top 218, bottom 243, below 379, parity any, type tetrahedral }, tetrahedral { center 218, above 84, top 217, bottom 234, below 380, parity any, type tetrahedral }, tetrahedral { center 239, above 70, top 117, bottom 234, below 392, parity any, 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 }, conformers { { x { { 369524, 10, -4 }, { 353344, 10, -4 }, { 282789, 10, -4 }, { 269407, 10, -4 }, { 424503, 10, -4 }, { 4113, 10, -2 }, { 21021, 10, -3 }, { 196827, 10, -4 }, { 488391, 10, -4 }, { 479491, 10, -4 }, { 137631, 10, -4 }, { 124248, 10, -4 }, { 54407, 10, -3 }, { 541857, 10, -4 }, { 31391, 10, -3 }, { 387222, 10, -4 }, { 23952, 10, -3 }, { 463133, 10, -4 }, { 166941, 10, -4 }, { 361434, 10, -4 }, { 276098, 10, -4 }, { 420435, 10, -4 }, { 203519, 10, -4 }, { 489436, 10, -4 }, { 537604, 10, -4 }, { 130939, 10, -4 }, { 94362, 10, -4 }, { 549947, 10, -4 }, { 342823, 10, -4 }, { 407355, 10, -4 }, { 26436, 10, -3 }, { 393084, 10, -4 }, { 283142, 10, -4 }, { 453049, 10, -4 }, { 210562, 10, -4 }, { 492097, 10, -4 }, { 19178, 10, -3 }, { 514275, 10, -4 }, { 137983, 10, -4 }, { 323855, 10, -4 }, { 385142, 10, -4 }, { 249465, 10, -4 }, { 466223, 10, -4 }, { 367312, 10, -4 }, { 283529, 10, 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10, -4 }, { -29224, 10, -4 }, { -21643, 10, -4 }, { -9666, 10, -4 }, { -16947, 10, -4 }, { -57176, 10, -4 }, { -65428, 10, -4 }, { -72154, 10, -4 }, { -6717, 10, -4 }, { -2032, 10, -4 }, { 2336, 10, -4 }, { 679, 10, -4 }, { -52806, 10, -4 }, { -45226, 10, -4 }, { 20019, 10, -4 }, { 12092, 10, -4 }, { 47379, 10, -4 }, { 6111, 10, -3 }, { 56517, 10, -4 }, { 48937, 10, -4 }, { 62778, 10, -4 }, { -25554, 10, -4 }, { -42087, 10, -4 }, { 80327, 10, -4 }, { -42036, 10, -4 }, { -35644, 10, -4 }, { 55828, 10, -4 }, { 44112, 10, -4 }, { -3942, 10, -3 }, { 32649, 10, -4 }, { 20529, 10, -4 }, { -59226, 10, -4 }, { -32829, 10, -4 }, { -40014, 10, -4 }, { -18184, 10, -4 }, { 3558, 10, -3 }, { -3053, 10, -4 }, { -30299, 10, -4 }, { -25614, 10, -4 }, { 48464, 10, -4 }, { 50927, 10, -4 }, { 8617, 10, -4 }, { -82809, 10, -4 }, { 32404, 10, -4 }, { -299, 10, -4 }, { 18775, 10, -4 }, { -1113, 10, -3 }, { -4808, 10, -4 }, { 96527, 10, -4 }, { -57882, 10, -4 }, { -5149, 10, -3 }, { 66668, 10, -4 }, { 54951, 10, -4 }, { -51459, 10, -4 }, { 48056, 10, -4 }, { 31369, 10, -4 }, { -75072, 10, -4 }, { 51426, 10, -4 }, { 7786, 10, -4 }, { 1588, 10, -3 }, { 3611, 10, -4 }, { -98655, 10, -4 }, { -52115, 10, -4 }, { 63838, 10, -4 }, { -2839, 10, -3 }, { 60355, 10, -4 }, { -26636, 10, -4 }, { 75877, 10, -4 }, { 111527, 10, -4 }, { 111527, 10, -4 }, { -74355, 10, -4 }, { -76587, 10, -4 }, { -62129, 10, -4 }, { -64362, 10, -4 }, { -68402, 10, -4 }, { -75587, 10, -4 }, { 62289, 10, -4 }, { 70269, 10, -4 }, { 71424, 10, -4 }, { 79405, 10, -4 }, { 56327, 10, -4 }, { 59646, 10, -4 }, { 47842, 10, -4 }, { 55822, 10, -4 }, { -85712, 10, -4 }, { -87944, 10, -4 }, { 70132, 10, -4 }, { 67899, 10, -4 }, { 24259, 10, -4 }, { 3224, 10, -3 }, { -15796, 10, -4 }, { -9261, 10, -4 }, { -19474, 10, -4 }, { -109294, 10, -4 }, { -111527, 10, -4 }, { 100005, 10, -4 }, { 92819, 10, -4 }, { 677, 10, -4 }, { 8657, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 111, 111, 112, 112, 113, 113, 114, 114, 115, 115, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 129, 129, 130, 130, 142, 142, 145, 145, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 173, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 190, 191, 192, 193, 195, 196, 197, 208, 213, 214, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 238, 239, 240, 245, 247, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 269, 272, 273, 277, 279, 281 }, aid2 { 219, 228, 220, 229, 221, 230, 222, 231, 223, 232, 224, 233, 225, 235, 226, 236, 227, 237, 238, 241, 240, 242, 245, 246, 247, 248, 273, 275, 277, 278, 228, 260, 229, 261, 230, 262, 231, 263, 232, 264, 233, 265, 235, 266, 236, 267, 237, 268, 241, 270, 242, 271, 246, 274, 248, 276, 275, 280, 278, 282, 40, 41, 42, 43, 44, 45, 47, 48, 46, 198, 200, 199, 202, 201, 204, 203, 206, 205, 50, 52, 210, 209, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 53, 212, 65, 211, 114, 115, 69, 244, 116, 243, 84, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 117, 259, 269, 272, 260, 261, 262, 263, 264, 265, 266, 267, 268, 270, 271, 274, 276, 279, 281, 280, 282 } } } } } }, charge -7, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 127, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 88 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 24 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 86 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07FFE03F80000000000000000000000000122448912204081 020000000000000000001E00100820000814E18006010003400710A84022667480800001000200 0800001800108110020080000E4000071602030000B03002000000000000000000000000000000 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C135H181N45O74P14S14/c136-91-1-16-166(121(183)151-9 1)106-31-61(182)77(227-106)47-212-255(198,199)241-63-33-108(168-18-3-93(138)15 3-123(168)185)235-85(63)55-220-263(271,272)249-70-40-115(175-25-10-100(145)160 -130(175)192)229-79(70)49-214-257(202,203)243-65-35-110(170-20-5-95(140)155-12 5(170)187)237-87(65)57-222-265(275,276)251-72-42-117(177-27-12-102(147)162-132 (177)194)231-81(72)51-216-259(206,207)245-67-37-112(172-22-7-97(142)157-127(17 2)189)239-89(67)59-224-267(279,280)253-74-44-119(179-29-14-104(149)164-134(179 )196)233-83(74)53-218-261(210,211)247-69-39-114(174-24-9-99(144)159-129(174)19 1)240-90(69)60-225-268(281,282)254-75-45-120(180-30-15-105(150)165-135(180)197 )232-82(75)52-217-260(208,209)246-68-38-113(173-23-8-98(143)158-128(173)190)23 8-88(68)58-223-266(277,278)252-73-43-118(178-28-13-103(148)163-133(178)195)230 -80(73)50-215-258(204,205)244-66-36-111(171-21-6-96(141)156-126(171)188)236-86 (66)56-221-264(273,274)250-71-41-116(176-26-11-101(146)161-131(176)193)228-78( 71)48-213-256(200,201)242-64-34-109(169-19-4-94(139)154-124(169)186)234-84(64) 54-219-262(269,270)248-62-32-107(226-76(62)46-181)167-17-2-92(137)152-122(167) 184/h1-30,61-90,106-120,181-182H,31-60H2,(H,198,199)(H,200,201)(H,202,203)(H,2 04,205)(H,206,207)(H,208,209)(H,210,211)(H,269,270)(H,271,272)(H,273,274)(H,27 5,276)(H,277,278)(H,279,280)(H,281,282)(H2,136,151,183)(H2,137,152,184)(H2,138 ,153,185)(H2,139,154,186)(H2,140,155,187)(H2,141,156,188)(H2,142,157,189)(H2,1 43,158,190)(H2,144,159,191)(H2,145,160,192)(H2,146,161,193)(H2,147,162,194)(H2 ,148,163,195)(H2,149,164,196)(H2,150,165,197)/p-7" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "NCKHDBVGGNAPHE-UHFFFAOYSA-G" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -156, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4491368579, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C135H174N45O74P14S14-7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4493625828, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=S)(OC4CC(OC 4COP(=O)(O)OC5CC(OC5COP(=S)(OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=S)(OC8CC(OC8COP(= O)(O)OC9CC(OC9COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1COP(=O)(O)O C1CC(OC1COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O) N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S -])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N 1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=C C(=NC1=O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=S)(OC4CC(OC 4COP(=O)(O)OC5CC(OC5COP(=S)(OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=S)(OC8CC(OC8COP(= O)(O)OC9CC(OC9COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1COP(=O)(O)O C1CC(OC1COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O) N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S -])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N 1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=C C(=NC1=O)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 181, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4490365224, 10, -6 } } }, count { heavy-atom 282, atom-chiral 45, atom-chiral-def 0, atom-chiral-undef 45, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }