PC-Compound ::= { id { id cid 16132995 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 33, 34, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 45, 46, 47, 47, 48, 49, 49, 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, 79, 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, 92, 92, 92, 93, 93, 93, 94, 94, 95, 95, 95, 97, 97, 97, 98, 98, 98, 100, 100, 100, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 119, 119, 121, 121, 121, 122, 122, 123, 123, 123, 124, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 129, 130, 130, 130, 131, 132, 132, 133, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 144, 144, 144, 145, 146, 146, 147, 147, 147, 148, 150, 150, 151, 151, 151, 152, 152, 153, 154, 154, 155, 155, 157, 157, 159, 159, 159, 160, 160, 161, 161, 161, 163, 163, 163, 164, 164, 164, 165, 165, 165, 167, 167, 167, 171, 171, 171, 172, 173, 173, 174, 174, 174, 175, 176, 176, 176, 177, 177, 177, 178, 178, 178, 179, 180, 180, 181, 181, 183, 183, 184, 184, 184, 185, 185, 186, 186, 186, 187, 188, 188, 188, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 195, 195, 195, 197, 198, 198, 200, 200, 200, 201, 202, 202, 202, 203, 203, 204, 204, 205, 205, 205, 207, 207, 207, 208, 208, 208, 210, 210, 210, 211, 211, 211, 213, 213, 213, 214, 214, 215, 215, 216, 216, 217, 217, 217, 219, 220, 220, 220, 221, 221, 222, 222, 223, 223, 223, 225, 225, 225, 226, 226, 227, 227, 228, 228, 229, 229, 229, 230, 230, 231, 231, 233 }, aid2 { 3, 117, 4, 119, 147, 151, 6, 160, 194, 96, 99, 101, 102, 108, 109, 118, 120, 124, 129, 134, 145, 154, 358, 149, 153, 156, 362, 156, 158, 162, 166, 168, 169, 170, 172, 180, 411, 179, 183, 412, 182, 189, 196, 427, 196, 197, 199, 206, 209, 212, 218, 446, 219, 224, 232, 234, 454, 234, 87, 90, 96, 88, 93, 99, 95, 108, 255, 97, 109, 258, 101, 107, 262, 102, 111, 266, 112, 124, 285, 113, 129, 288, 118, 123, 289, 120, 138, 296, 131, 133, 301, 125, 145, 308, 134, 144, 320, 132, 153, 322, 135, 328, 329, 149, 159, 337, 150, 170, 343, 152, 172, 344, 155, 166, 348, 158, 171, 352, 162, 164, 353, 157, 179, 355, 167, 169, 361, 168, 178, 366, 173, 197, 375, 175, 201, 377, 182, 186, 380, 181, 206, 394, 189, 193, 396, 187, 201, 199, 200, 408, 198, 219, 415, 209, 217, 425, 221, 224, 433, 212, 434, 435, 216, 440, 441, 226, 449, 450, 232, 452, 453, 89, 101, 235, 92, 102, 236, 91, 237, 238, 91, 239, 240, 241, 242, 94, 243, 244, 94, 245, 246, 247, 248, 96, 98, 249, 99, 100, 250, 103, 105, 251, 104, 106, 252, 110, 253, 254, 114, 256, 257, 259, 260, 261, 263, 264, 265, 117, 118, 267, 112, 113, 268, 269, 270, 119, 120, 271, 115, 272, 116, 273, 274, 275, 276, 122, 277, 278, 121, 279, 280, 281, 282, 283, 284, 126, 286, 287, 128, 131, 127, 134, 290, 125, 130, 291, 135, 292, 293, 136, 137, 294, 133, 139, 132, 140, 141, 295, 297, 142, 298, 143, 299, 300, 302, 303, 304, 305, 306, 307, 149, 309, 310, 146, 311, 312, 316, 317, 313, 314, 315, 156, 318, 319, 148, 321, 154, 158, 323, 150, 148, 324, 152, 325, 326, 327, 160, 330, 157, 331, 332, 162, 333, 155, 163, 334, 161, 335, 168, 336, 165, 169, 338, 339, 340, 175, 341, 342, 345, 346, 347, 166, 174, 349, 177, 350, 351, 170, 180, 354, 182, 183, 356, 173, 176, 357, 185, 359, 360, 187, 190, 191, 363, 196, 364, 365, 184, 189, 367, 181, 368, 369, 195, 370, 371, 372, 192, 373, 374, 203, 204, 188, 199, 376, 378, 202, 207, 379, 381, 382, 383, 384, 385, 386, 205, 387, 388, 194, 209, 389, 390, 391, 212, 392, 393, 198, 208, 395, 206, 210, 397, 400, 213, 398, 399, 214, 401, 215, 402, 216, 403, 404, 405, 406, 407, 211, 409, 410, 222, 413, 414, 220, 416, 417, 418, 419, 420, 218, 421, 218, 422, 423, 424, 223, 224, 426, 221, 226, 428, 429, 225, 430, 227, 228, 229, 431, 432, 232, 436, 437, 438, 439, 230, 442, 231, 443, 234, 444, 445, 233, 447, 233, 448, 451 }, 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, single, single, double, double, single, single, double, 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, 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, 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, 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, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 87, above 49, top 89, bottom 101, below 235, parity any, type tetrahedral }, tetrahedral { center 88, above 50, top 92, bottom 102, below 236, parity any, type tetrahedral }, tetrahedral { center 95, above 51, top 96, bottom 98, below 249, parity any, type tetrahedral }, tetrahedral { center 97, above 52, top 99, bottom 100, below 250, parity any, type tetrahedral }, tetrahedral { center 98, above 95, top 103, bottom 105, below 251, parity any, type tetrahedral }, tetrahedral { center 100, above 97, top 104, bottom 106, below 252, parity any, type tetrahedral }, tetrahedral { center 107, above 53, top 117, bottom 118, below 267, parity any, type tetrahedral }, tetrahedral { center 111, above 54, top 119, bottom 120, below 271, parity any, type tetrahedral }, tetrahedral { center 112, above 55, top 108, bottom 115, below 272, parity any, type tetrahedral }, tetrahedral { center 113, above 56, top 109, bottom 116, below 273, parity any, type tetrahedral }, tetrahedral { center 123, above 57, top 127, bottom 134, below 290, parity any, type tetrahedral }, tetrahedral { center 125, above 60, top 124, bottom 130, below 291, parity any, type tetrahedral }, tetrahedral { center 132, above 62, top 129, bottom 142, below 298, parity any, type tetrahedral }, tetrahedral { center 144, above 61, top 154, bottom 158, below 323, parity any, type tetrahedral }, tetrahedral { center 150, above 65, top 145, bottom 160, below 330, parity any, type tetrahedral }, tetrahedral { center 152, above 66, top 147, bottom 162, below 333, parity any, type tetrahedral }, tetrahedral { center 154, above 19, top 144, bottom 163, below 334, parity any, type tetrahedral }, tetrahedral { center 155, above 67, top 153, bottom 161, below 335, parity any, type tetrahedral }, tetrahedral { center 157, above 70, top 151, bottom 168, below 336, parity any, type tetrahedral }, tetrahedral { center 159, above 64, top 165, bottom 169, below 338, parity any, type tetrahedral }, tetrahedral { center 164, above 69, top 166, bottom 174, below 349, parity any, type tetrahedral }, tetrahedral { center 167, above 71, top 170, bottom 180, below 354, parity any, type tetrahedral }, tetrahedral { center 171, above 68, top 182, bottom 183, below 356, parity any, type tetrahedral }, tetrahedral { center 173, above 73, top 172, bottom 176, below 357, parity any, type tetrahedral }, tetrahedral { center 178, above 72, top 184, bottom 189, below 367, parity any, type tetrahedral }, tetrahedral { center 181, above 76, top 179, bottom 195, below 370, parity any, type tetrahedral }, tetrahedral { center 186, above 75, top 188, bottom 199, below 376, parity any, type tetrahedral }, tetrahedral { center 188, above 186, top 202, bottom 207, below 379, parity any, type tetrahedral }, tetrahedral { center 193, above 77, top 194, bottom 209, below 389, parity any, type tetrahedral }, tetrahedral { center 198, above 80, top 197, bottom 208, below 395, parity any, type tetrahedral }, tetrahedral { center 200, above 79, top 206, bottom 210, below 397, parity any, type tetrahedral }, tetrahedral { center 217, above 81, top 223, bottom 224, below 426, parity any, type tetrahedral }, tetrahedral { center 221, above 82, top 219, bottom 225, below 430, 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 }, 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 }, { 194573, 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 }, { 191398, 10, -4 }, { 19991, 10, -3 }, { 312041, 10, -4 }, { 178834, 10, -4 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-98788, 10, -4 }, { 90377, 10, -4 }, { -6833, 10, -3 }, { -72155, 10, -4 }, { -38514, 10, -4 }, { -36618, 10, -4 }, { 84687, 10, -4 }, { 112079, 10, -4 }, { 113825, 10, -4 }, { -120033, 10, -4 }, { -112604, 10, -4 }, { -52031, 10, -4 }, { -60797, 10, -4 }, { -60606, 10, -4 }, { -67757, 10, -4 }, { 103664, 10, -4 }, { 100423, 10, -4 }, { -59098, 10, -4 }, { -1186, 10, -3 }, { -82112, 10, -4 }, { -71018, 10, -4 }, { 8294, 10, -3 }, { 907, 10, -2 }, { 93942, 10, -4 }, { -39024, 10, -4 }, { -46711, 10, -4 }, { -50929, 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 }, { 65, 10, -2 }, { 9535, 10, -4 }, { 35039, 10, -4 }, { -126398, 10, -4 }, { -116199, 10, -4 }, { 62276, 10, -4 }, { 50455, 10, -4 }, { 97744, 10, -4 }, { 100986, 10, -4 }, { -140311, 10, -4 }, { -131936, 10, -4 }, { -86943, 10, -4 }, { -60221, 10, -4 }, { -7169, 10, -4 }, { -10204, 10, -4 }, { 143758, 10, -4 }, { -82003, 10, -4 }, { -55281, 10, -4 }, { 111146, 10, -4 }, { 117458, 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, wavy, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 59, 59, 74, 74, 78, 78, 87, 88, 95, 97, 98, 100, 107, 111, 112, 113, 122, 122, 123, 125, 128, 128, 132, 133, 139, 143, 144, 146, 150, 152, 154, 155, 157, 159, 164, 167, 171, 173, 175, 178, 181, 185, 185, 186, 188, 193, 198, 200, 203, 204, 214, 215, 217, 221, 222, 222, 227, 228, 230, 231 }, aid2 { 131, 133, 175, 201, 187, 201, 89, 92, 96, 99, 105, 106, 117, 119, 115, 116, 128, 131, 127, 130, 133, 139, 142, 143, 146, 148, 158, 148, 160, 147, 19, 161, 151, 165, 174, 180, 183, 176, 187, 184, 195, 203, 204, 199, 207, 194, 208, 210, 214, 215, 218, 218, 223, 225, 227, 228, 230, 231, 233, 233 } } } } } }, 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 { 788, 10, 1 } }, { 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 52 }, { 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 44 }, { 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/C148H220N38O42S6/c1-14-74(10)116-145(225)168-91(52- 78-30-18-17-19-31-78)127(207)166-95(57-108(153)192)130(210)173-101-66-230-229- 64-99-120(200)156-61-109(193)158-88(43-45-110(194)195)122(202)170-97(62-187)13 3(213)174-103-68-233-231-65-100(172-121(201)85(161-135(101)215)34-22-25-47-149 )136(216)162-89(44-46-111(196)197)123(203)165-94(56-107(152)191)129(209)159-86 (35-23-26-48-150)124(204)178-114(72(6)7)143(223)177-102(137(217)163-90(53-79-3 9-41-82(190)42-40-79)126(206)164-93(55-81-60-154-70-157-81)128(208)167-96(58-1 12(198)199)131(211)160-87(36-24-27-49-151)125(205)182-117(75(11)15-2)147(227)1 85-50-28-37-105(185)140(220)175-99)67-232-234-69-104(139(219)180-115(73(8)9)14 4(224)184-119(77(13)189)146(226)171-98(63-188)134(214)181-116)176-141(221)106- 38-29-51-186(106)148(228)118(76(12)16-3)183-132(212)92(169-142(222)113(71(4)5) 179-138(103)218)54-80-59-155-84-33-21-20-32-83(80)84/h17-21,30-33,39-42,59-60, 70-77,85-106,113-119,155,187-190H,14-16,22-29,34-38,43-58,61-69,149-151H2,1-13 H3,(H2,152,191)(H2,153,192)(H,154,157)(H,156,200)(H,158,193)(H,159,209)(H,160, 211)(H,161,215)(H,162,216)(H,163,217)(H,164,206)(H,165,203)(H,166,207)(H,167,2 08)(H,168,225)(H,169,222)(H,170,202)(H,171,226)(H,172,201)(H,173,210)(H,174,21 3)(H,175,220)(H,176,221)(H,177,223)(H,178,204)(H,179,218)(H,180,219)(H,181,214 )(H,182,205)(H,183,212)(H,184,224)(H,194,195)(H,196,197)(H,198,199)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "TXIBPSYDVYCZHR-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 { -106, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3394460514, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C148H220N38O42S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 33959498, 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)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC (C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C (=O)NC(C(=O)N1)CO)C(C)O)C(C)C)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C) CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8 C(=O)N3)C(C)CC)CCCCN)CC(=O)O)CC9=CN=CN9)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CC C(=O)O)NC(=O)C(NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1" }, { 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)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC (C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C (=O)NC(C(=O)N1)CO)C(C)O)C(C)C)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C) CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8 C(=O)N3)C(C)CC)CCCCN)CC(=O)O)CC9=CN=CN9)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CC C(=O)O)NC(=O)C(NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1" }, { 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 { 141, 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 { 3393457159, 10, -6 } } }, count { heavy-atom 234, atom-chiral 33, atom-chiral-def 0, atom-chiral-undef 33, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }