PC-Compound ::= { id { id cid 16133262 }, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 34, 35, 35, 36, 37, 38, 38, 39, 40, 41, 42, 43, 44, 44, 45, 46, 47, 48, 48, 49, 50, 50, 50, 51, 51, 51, 52, 52, 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, 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, 80, 80, 80, 81, 81, 81, 82, 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, 93, 93, 93, 94, 94, 94, 95, 95, 96, 96, 96, 98, 98, 98, 99, 99, 99, 101, 101, 101, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 110, 111, 111, 111, 112, 112, 112, 113, 113, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 120, 120, 122, 122, 122, 123, 123, 124, 124, 124, 125, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 130, 131, 131, 131, 132, 133, 133, 133, 134, 134, 135, 137, 137, 138, 138, 138, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 146, 146, 146, 147, 148, 148, 149, 149, 149, 150, 152, 152, 153, 153, 153, 154, 154, 155, 156, 156, 157, 157, 159, 159, 161, 161, 161, 162, 162, 163, 163, 163, 165, 165, 165, 166, 166, 166, 167, 167, 167, 169, 169, 169, 173, 173, 173, 174, 175, 175, 176, 176, 176, 177, 178, 178, 178, 179, 179, 179, 180, 180, 180, 181, 182, 182, 183, 183, 183, 184, 184, 186, 186, 186, 187, 187, 188, 189, 189, 189, 190, 190, 190, 191, 191, 191, 193, 193, 193, 194, 194, 194, 195, 195, 196, 196, 196, 198, 199, 199, 199, 200, 200, 201, 203, 203, 203, 204, 204, 205, 205, 206, 206, 206, 208, 208, 208, 211, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 214, 216, 216, 217, 217, 218, 218, 219, 219, 219, 221, 222, 222, 222, 223, 223, 224, 224, 225, 225, 225, 227, 227, 227, 228, 228, 229, 229, 229, 230, 230, 231, 231, 233, 233, 234, 234, 236 }, aid2 { 3, 118, 4, 120, 149, 153, 6, 162, 195, 97, 100, 102, 103, 109, 110, 119, 121, 125, 130, 136, 147, 156, 362, 151, 155, 158, 366, 158, 160, 164, 168, 170, 171, 172, 174, 182, 409, 181, 185, 192, 197, 428, 197, 198, 202, 432, 202, 207, 209, 210, 215, 220, 448, 221, 226, 232, 235, 456, 235, 88, 91, 97, 89, 94, 100, 96, 109, 257, 98, 110, 260, 102, 108, 264, 103, 112, 268, 113, 125, 287, 114, 130, 290, 119, 124, 291, 121, 138, 299, 132, 135, 305, 126, 147, 306, 136, 146, 324, 134, 155, 326, 137, 332, 333, 151, 161, 341, 152, 172, 347, 154, 174, 348, 157, 168, 349, 160, 173, 356, 164, 166, 357, 159, 181, 359, 169, 171, 365, 170, 180, 370, 175, 198, 379, 177, 201, 380, 185, 189, 389, 192, 194, 399, 184, 209, 400, 188, 201, 203, 207, 410, 200, 221, 419, 210, 219, 426, 223, 226, 435, 215, 438, 439, 218, 442, 443, 228, 449, 450, 232, 454, 455, 90, 102, 237, 93, 103, 238, 92, 239, 240, 92, 241, 242, 243, 244, 95, 245, 246, 95, 247, 248, 249, 250, 97, 99, 251, 100, 101, 252, 104, 106, 253, 105, 107, 254, 111, 255, 256, 115, 258, 259, 261, 262, 263, 265, 266, 267, 118, 119, 269, 113, 114, 270, 271, 272, 120, 121, 273, 116, 274, 117, 275, 276, 277, 278, 123, 279, 280, 122, 281, 282, 283, 284, 285, 286, 127, 288, 289, 129, 132, 128, 136, 292, 126, 131, 293, 137, 294, 295, 133, 296, 297, 135, 139, 134, 140, 141, 298, 300, 143, 144, 301, 142, 302, 145, 303, 304, 151, 307, 308, 148, 309, 313, 314, 315, 310, 311, 312, 158, 316, 317, 321, 322, 323, 318, 319, 320, 150, 325, 156, 160, 327, 152, 150, 328, 154, 329, 330, 331, 162, 334, 159, 335, 336, 164, 337, 157, 165, 338, 163, 339, 170, 340, 167, 171, 342, 343, 344, 177, 345, 346, 350, 351, 352, 168, 176, 353, 179, 354, 355, 172, 182, 358, 183, 185, 360, 175, 178, 361, 187, 363, 364, 188, 190, 191, 367, 197, 368, 369, 186, 192, 371, 184, 372, 373, 202, 374, 375, 196, 376, 193, 377, 378, 204, 205, 381, 199, 207, 382, 386, 387, 388, 383, 384, 385, 206, 390, 391, 195, 210, 392, 393, 394, 215, 395, 396, 200, 211, 212, 397, 208, 398, 401, 209, 213, 402, 216, 403, 217, 404, 218, 405, 406, 214, 407, 408, 411, 412, 416, 413, 414, 415, 224, 417, 418, 222, 420, 421, 220, 422, 220, 423, 424, 425, 225, 226, 427, 223, 228, 429, 430, 227, 431, 230, 231, 229, 433, 434, 232, 436, 437, 440, 441, 235, 444, 445, 233, 446, 234, 447, 236, 451, 236, 452, 453 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, single, single, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, single, single, double, double, double, double, double, single, single, double, double, double, 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, 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, double, 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, 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, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 88, above 50, top 90, bottom 102, below 237, parity any, type tetrahedral }, tetrahedral { center 89, above 51, top 93, bottom 103, below 238, parity any, type tetrahedral }, tetrahedral { center 96, above 52, top 97, bottom 99, below 251, parity any, type tetrahedral }, tetrahedral { center 98, above 53, top 100, bottom 101, below 252, parity any, type tetrahedral }, tetrahedral { center 99, above 96, top 104, bottom 106, below 253, parity any, type tetrahedral }, tetrahedral { center 101, above 98, top 105, bottom 107, below 254, parity any, type tetrahedral }, tetrahedral { center 108, above 54, top 118, bottom 119, below 269, parity any, type tetrahedral }, tetrahedral { center 112, above 55, top 120, bottom 121, below 273, parity any, type tetrahedral }, tetrahedral { center 113, above 56, top 109, bottom 116, below 274, parity any, type tetrahedral }, tetrahedral { center 114, above 57, top 110, bottom 117, below 275, parity any, type tetrahedral }, tetrahedral { center 124, above 58, top 128, bottom 136, below 292, parity any, type tetrahedral }, tetrahedral { center 126, above 61, top 125, bottom 131, below 293, parity any, type tetrahedral }, tetrahedral { center 134, above 63, top 130, bottom 142, below 302, parity any, type tetrahedral }, tetrahedral { center 146, above 62, top 156, bottom 160, below 327, parity any, type tetrahedral }, tetrahedral { center 152, above 66, top 147, bottom 162, below 334, parity any, type tetrahedral }, tetrahedral { center 154, above 67, top 149, bottom 164, below 337, parity any, type tetrahedral }, tetrahedral { center 156, above 19, top 146, bottom 165, below 338, parity any, type tetrahedral }, tetrahedral { center 157, above 68, top 155, bottom 163, below 339, parity any, type tetrahedral }, tetrahedral { center 159, above 71, top 153, bottom 170, below 340, parity any, type tetrahedral }, tetrahedral { center 161, above 65, top 167, bottom 171, below 342, parity any, type tetrahedral }, tetrahedral { center 166, above 70, top 168, bottom 176, below 353, parity any, type tetrahedral }, tetrahedral { center 169, above 72, top 172, bottom 182, below 358, parity any, type tetrahedral }, tetrahedral { center 173, above 69, top 183, bottom 185, below 360, parity any, type tetrahedral }, tetrahedral { center 175, above 74, top 174, bottom 178, below 361, parity any, type tetrahedral }, tetrahedral { center 180, above 73, top 186, bottom 192, below 371, parity any, type tetrahedral }, tetrahedral { center 184, above 78, top 181, bottom 196, below 376, parity any, type tetrahedral }, tetrahedral { center 189, above 76, top 199, bottom 207, below 382, parity any, type tetrahedral }, tetrahedral { center 194, above 77, top 195, bottom 210, below 392, parity any, type tetrahedral }, tetrahedral { center 200, above 81, top 198, bottom 208, below 398, parity any, type tetrahedral }, tetrahedral { center 203, above 80, top 209, bottom 213, below 402, parity any, type tetrahedral }, tetrahedral { center 219, above 82, top 225, bottom 226, below 427, parity any, type tetrahedral }, tetrahedral { center 223, above 83, top 221, bottom 227, below 431, 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 { { 192061, 10, -4 }, { 2038, 10, -2 }, { 184827, 10, -4 }, { 221001, 10, -4 }, { 287489, 10, -4 }, { 29728, 10, -3 }, { 243522, 10, -4 }, { 92876, 10, -4 }, { 226449, 10, -4 }, { 13176, 10, -3 }, { 257626, 10, -4 }, { 62871, 10, -4 }, { 196407, 10, -4 }, { 168793, 10, -4 }, { 268608, 10, -4 }, { 53867, 10, -4 }, { 193056, 10, -4 }, { 276346, 10, -4 }, { 188253, 10, -4 }, { 192042, 10, -4 }, { 67318, 10, -4 }, { 38834, 10, -4 }, { 49981, 10, -4 }, { 194842, 10, -4 }, { 149616, 10, -4 }, { 101051, 10, -4 }, { 274182, 10, -4 }, { 214172, 10, -4 }, { 246495, 10, -4 }, { 205166, 10, -4 }, { 238841, 10, -4 }, { 23508, 10, -3 }, { 19991, 10, -3 }, { 312041, 10, -4 }, { 178834, 10, -4 }, { 180822, 10, -4 }, { 258725, 10, -4 }, { 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}, { -58256, 10, -4 }, { -101416, 10, -4 }, { -107578, 10, -4 }, { -54396, 10, -4 }, { 90377, 10, -4 }, { -6833, 10, -3 }, { -98788, 10, -4 }, { 84687, 10, -4 }, { -72155, 10, -4 }, { 112079, 10, -4 }, { 113825, 10, -4 }, { -120033, 10, -4 }, { -112604, 10, -4 }, { 103664, 10, -4 }, { 100423, 10, -4 }, { -59098, 10, -4 }, { -67757, 10, -4 }, { -37701, 10, -4 }, { -37891, 10, -4 }, { -52031, 10, -4 }, { -60797, 10, -4 }, { -60606, 10, -4 }, { -46658, 10, -4 }, { -82112, 10, -4 }, { -71018, 10, -4 }, { 8294, 10, -3 }, { 907, 10, -2 }, { 93942, 10, -4 }, { 128248, 10, -4 }, { 129993, 10, -4 }, { -12593, 10, -3 }, { -133358, 10, -4 }, { -15077, 10, -4 }, { -1629, 10, -4 }, { -97887, 10, -4 }, { 110709, 10, -4 }, { 107467, 10, -4 }, { 49577, 10, -4 }, { -15369, 10, -4 }, { 65, 10, -2 }, { 9535, 10, -4 }, { 35039, 10, -4 }, { 62276, 10, -4 }, { 50455, 10, -4 }, { -126398, 10, -4 }, { -116199, 10, -4 }, { 97744, 10, -4 }, { 100986, 10, -4 }, { -140311, 10, -4 }, { -131936, 10, -4 }, { -7169, 10, -4 }, { -10204, 10, -4 }, { -86943, 10, -4 }, { -60221, 10, -4 }, { 143758, 10, -4 }, { 111146, 10, -4 }, { 117458, 10, -4 }, { -82003, 10, -4 }, { -55281, 10, -4 }, { -66172, 10, -4 }, { 70618, 10, -4 }, { 6538, 10, -3 }, { -10066, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, wavy, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 60, 60, 75, 75, 79, 79, 88, 89, 96, 98, 99, 101, 108, 112, 113, 114, 123, 123, 124, 126, 129, 129, 134, 135, 139, 145, 146, 148, 152, 154, 156, 157, 159, 161, 166, 169, 173, 175, 177, 180, 184, 187, 187, 189, 194, 200, 203, 204, 205, 216, 217, 219, 223, 224, 224, 230, 231, 233, 234 }, aid2 { 132, 135, 177, 201, 188, 201, 90, 93, 97, 100, 106, 107, 118, 120, 116, 117, 129, 132, 128, 131, 135, 139, 142, 145, 148, 150, 160, 150, 162, 149, 19, 163, 153, 167, 176, 182, 183, 178, 188, 186, 196, 204, 205, 199, 195, 208, 213, 216, 217, 220, 220, 225, 227, 230, 231, 233, 234, 236, 236 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 8, 10, 3 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 53 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 42 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 45 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07FFE00700000000000000000000000000162C58B003060C0 00000000005801FC00001E04100800000D3CE5DE06BFDEF7C99200A80335F77C0082802DB132A0 09D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA000000000020000400000000004 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C149H220N38O43S6/c1-14-75(11)118-148(229)186-49-27- 36-106(186)142(223)177-100-64-231-232-66-102-137(218)162-85(33-21-24-46-150)12 2(203)174-101-65-233-236-69-105(176-136(217)99(63-188)173-123(204)88(42-44-111 (194)195)159-110(193)62-157-121(100)202)141(222)182-116(73(7)8)145(226)171-93( 54-80-60-156-84-32-20-19-31-83(80)84)134(215)184-119(76(12)15-2)149(230)187-50 -28-37-107(187)143(224)178-103(139(220)164-90(51-71(3)4)133(214)185-120(77(13) 189)147(228)172-98(59-114(200)201)135(216)181-115(72(5)6)144(225)170-92(52-78- 29-17-16-18-30-78)128(209)168-96(57-109(154)192)131(212)175-102)67-234-235-68- 104(179-146(227)117(74(9)10)180-125(206)86(34-22-25-47-151)160-130(211)95(56-1 08(153)191)167-124(205)89(163-138(101)219)43-45-112(196)197)140(221)165-91(53- 79-38-40-82(190)41-39-79)127(208)166-94(55-81-61-155-70-158-81)129(210)169-97( 58-113(198)199)132(213)161-87(126(207)183-118)35-23-26-48-152/h16-20,29-32,38- 41,60-61,70-77,85-107,115-120,156,188-190H,14-15,21-28,33-37,42-59,62-69,150-1 52H2,1-13H3,(H2,153,191)(H2,154,192)(H,155,158)(H,157,202)(H,159,193)(H,160,21 1)(H,161,213)(H,162,218)(H,163,219)(H,164,220)(H,165,221)(H,166,208)(H,167,205 )(H,168,209)(H,169,210)(H,170,225)(H,171,226)(H,172,228)(H,173,204)(H,174,203) (H,175,212)(H,176,217)(H,177,223)(H,178,224)(H,179,227)(H,180,206)(H,181,216)( H,182,222)(H,183,207)(H,184,215)(H,185,214)(H,194,195)(H,196,197)(H,198,199)(H ,200,201)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VIOAXUAOZSJILF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -11, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3422455429, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C149H220N38O43S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 34239599, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O )NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC( C(=O)N1)CCCCN)CC(=O)O)CC7=CN=CN7)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O )C(NC5=O)CCC(=O)O)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC( C(=O)NC(C(=O)N4)CC(=O)N)CC9=CC=CC=C9)C(C)C)CC(=O)O)C(C)O)CC(C)C)C(C)CC)CC1=CNC 2=CC=CC=C21)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CCCCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O )NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC( C(=O)N1)CCCCN)CC(=O)O)CC7=CN=CN7)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O )C(NC5=O)CCC(=O)O)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC( C(=O)NC(C(=O)N4)CC(=O)N)CC9=CC=CC=C9)C(C)C)CC(=O)O)C(C)O)CC(C)C)C(C)CC)CC1=CNC 2=CC=CC=C21)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CCCCN" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 143, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3421452074, 10, -6 } } }, count { heavy-atom 236, atom-chiral 32, atom-chiral-def 0, atom-chiral-undef 32, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }