PC-Compound ::= { id { id cid 16133397 }, 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 }, 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, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 45, 46, 46, 46, 47, 47, 47, 48, 48, 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, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 92, 92, 92, 93, 93, 93, 96, 96, 96, 97, 97, 97, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 106, 107, 107, 107, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 112, 112, 112, 113, 113, 115, 115, 116, 116, 116, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 123, 124, 124, 125, 126, 126, 126, 127, 127, 127, 129, 129, 129, 130, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 139, 139, 140, 140, 140, 141, 143, 144, 144, 144, 145, 145, 146, 146, 147, 147, 148, 148, 150, 150, 150, 151, 152, 152, 153, 153, 155, 155, 155, 157, 157, 157, 160, 160, 160, 161, 162, 162, 163, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 169, 169, 170, 170, 170, 172, 173, 173, 173, 174, 174, 174, 175, 175, 175, 178, 178, 178, 179, 179, 179, 180, 180, 181, 181, 181, 183, 184, 184, 185, 185, 186, 186, 186, 188, 188, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 194, 194, 194, 197, 197, 197, 199, 199, 200, 200, 201, 201, 201, 202, 202, 202, 203, 203, 203, 204, 204, 204, 205, 205, 205, 207, 207, 207, 208, 208, 208, 209, 209, 210, 210, 213, 213, 213, 214, 214, 214, 215, 215, 215, 216, 216, 218, 218, 218, 220, 220 }, aid2 { 3, 113, 4, 115, 140, 144, 6, 153, 188, 94, 95, 98, 99, 105, 106, 114, 117, 123, 125, 128, 141, 142, 147, 340, 149, 151, 154, 156, 158, 159, 161, 169, 383, 168, 171, 172, 176, 177, 182, 400, 189, 408, 182, 183, 187, 195, 196, 198, 206, 212, 429, 211, 219, 84, 87, 94, 85, 90, 95, 92, 106, 243, 93, 105, 244, 98, 104, 251, 99, 107, 252, 108, 125, 270, 111, 123, 271, 114, 118, 273, 117, 130, 282, 124, 141, 295, 128, 137, 299, 131, 151, 311, 142, 150, 319, 145, 159, 325, 146, 161, 326, 149, 164, 329, 148, 172, 331, 154, 163, 335, 152, 168, 336, 156, 157, 337, 158, 173, 345, 167, 171, 353, 162, 183, 354, 176, 190, 374, 186, 187, 375, 180, 195, 382, 177, 385, 386, 185, 206, 387, 191, 198, 392, 196, 203, 399, 193, 217, 407, 205, 211, 413, 216, 425, 426, 217, 430, 431, 217, 432, 219, 433, 434, 220, 435, 436, 86, 98, 221, 89, 99, 222, 88, 223, 224, 88, 225, 226, 227, 228, 91, 229, 230, 91, 231, 232, 233, 234, 94, 96, 235, 95, 97, 236, 100, 102, 237, 101, 103, 238, 109, 239, 240, 110, 241, 242, 245, 246, 247, 248, 249, 250, 113, 114, 253, 108, 111, 115, 117, 254, 112, 255, 256, 257, 258, 259, 260, 261, 116, 262, 119, 120, 263, 264, 265, 266, 267, 122, 268, 269, 121, 128, 272, 274, 275, 279, 276, 277, 278, 126, 129, 280, 132, 133, 124, 127, 281, 131, 134, 283, 284, 135, 136, 285, 286, 287, 288, 142, 289, 290, 291, 292, 138, 293, 139, 294, 296, 297, 298, 303, 304, 305, 300, 301, 302, 147, 149, 306, 143, 307, 143, 308, 146, 309, 310, 145, 312, 148, 313, 314, 153, 315, 154, 316, 317, 318, 158, 320, 155, 156, 321, 152, 160, 322, 323, 324, 165, 327, 328, 159, 169, 330, 177, 332, 333, 162, 166, 334, 170, 171, 338, 175, 176, 339, 182, 341, 342, 178, 179, 343, 168, 174, 344, 346, 347, 184, 348, 349, 180, 187, 189, 350, 181, 351, 352, 355, 356, 357, 361, 362, 363, 358, 359, 360, 364, 365, 193, 366, 367, 185, 199, 200, 192, 368, 188, 196, 369, 370, 371, 372, 373, 198, 202, 376, 194, 195, 377, 197, 378, 379, 380, 381, 201, 204, 384, 207, 388, 389, 209, 390, 210, 391, 213, 393, 394, 395, 396, 397, 208, 211, 398, 401, 402, 403, 206, 215, 404, 216, 405, 406, 214, 409, 410, 212, 411, 212, 412, 414, 415, 416, 218, 417, 418, 219, 419, 420, 421, 422, 220, 423, 424, 427, 428 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, single, single, double, double, double, double, double, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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 } }, stereo { tetrahedral { center 84, above 46, top 86, bottom 98, below 221, parity any, type tetrahedral }, tetrahedral { center 85, above 47, top 89, bottom 99, below 222, parity any, type tetrahedral }, tetrahedral { center 92, above 48, top 94, bottom 96, below 235, parity any, type tetrahedral }, tetrahedral { center 93, above 49, top 95, bottom 97, below 236, parity any, type tetrahedral }, tetrahedral { center 96, above 92, top 100, bottom 102, below 237, parity any, type tetrahedral }, tetrahedral { center 97, above 93, top 101, bottom 103, below 238, parity any, type tetrahedral }, tetrahedral { center 104, above 50, top 113, bottom 114, below 253, parity any, type tetrahedral }, tetrahedral { center 107, above 51, top 115, bottom 117, below 254, parity any, type tetrahedral }, tetrahedral { center 108, above 52, top 105, bottom 112, below 255, parity any, type tetrahedral }, tetrahedral { center 111, above 53, top 106, bottom 116, below 262, parity any, type tetrahedral }, tetrahedral { center 118, above 54, top 121, bottom 128, below 272, parity any, type tetrahedral }, tetrahedral { center 121, above 118, top 126, bottom 129, below 280, parity any, type tetrahedral }, tetrahedral { center 124, above 56, top 123, bottom 127, below 281, parity any, type tetrahedral }, tetrahedral { center 137, above 57, top 147, bottom 149, below 306, parity any, type tetrahedral }, tetrahedral { center 145, above 60, top 141, bottom 153, below 315, parity any, type tetrahedral }, tetrahedral { center 146, above 61, top 140, bottom 154, below 316, parity any, type tetrahedral }, tetrahedral { center 148, above 63, top 144, bottom 158, below 320, parity any, type tetrahedral }, tetrahedral { center 150, above 59, top 155, bottom 156, below 321, parity any, type tetrahedral }, tetrahedral { center 152, above 65, top 151, bottom 160, below 322, parity any, type tetrahedral }, tetrahedral { center 157, above 66, top 159, bottom 169, below 330, parity any, type tetrahedral }, tetrahedral { center 162, above 69, top 161, bottom 166, below 334, parity any, type tetrahedral }, tetrahedral { center 163, above 64, top 170, bottom 171, below 338, parity any, type tetrahedral }, tetrahedral { center 164, above 62, top 175, bottom 176, below 339, parity any, type tetrahedral }, tetrahedral { center 167, above 68, top 168, bottom 174, below 344, parity any, type tetrahedral }, tetrahedral { center 173, above 67, top 187, bottom 189, below 350, parity any, type tetrahedral }, tetrahedral { center 185, above 74, top 183, bottom 192, below 368, parity any, type tetrahedral }, tetrahedral { center 186, above 71, top 188, bottom 196, below 369, parity any, type tetrahedral }, tetrahedral { center 190, above 70, top 198, bottom 202, below 376, parity any, type tetrahedral }, tetrahedral { center 191, above 75, top 194, bottom 195, below 377, parity any, type tetrahedral }, tetrahedral { center 194, above 191, top 201, bottom 204, below 384, parity any, type tetrahedral }, tetrahedral { center 203, above 76, top 208, bottom 211, below 398, parity any, type tetrahedral }, tetrahedral { center 205, above 78, top 206, bottom 215, below 404, 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 }, conformers { { x { { 12, 10, 0 }, { 25, 10, -1 }, { 8, 10, 0 }, { 28571, 10, -4 }, { 8, 10, 0 }, { 4, 10, 0 }, { 142857, 10, -4 }, { 44444, 10, -4 }, { 133333, 10, -4 }, { 55385, 10, -4 }, { 36364, 10, -4 }, { 138182, 10, -4 }, { 136, 10, -1 }, { 104, 10, -1 }, { 138182, 10, -4 }, { 11429, 10, -4 }, { 14, 10, 0 }, { 12, 10, 0 }, { 85714, 10, -4 }, { 151111, 10, -4 }, { 1, 10, 0 }, { 2, 10, 0 }, { 97778, 10, -4 }, { 94546, 10, -4 }, { 8, 10, -1 }, { 9, 10, 0 }, { 116923, 10, -4 }, { 94546, 10, -4 }, { 102857, 10, -4 }, { 94546, 10, -4 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 1 }, { 105, 10, -1 }, { 36364, 10, -4 }, { 115, 10, -1 }, { 72, 10, -1 }, { 1, 10, 0 }, { 8889, 10, -4 }, { 5, 10, 0 }, { 7273, 10, -4 }, { 62857, 10, -4 }, { 48, 10, -1 }, { 65454, 10, -4 }, { 55, 10, -1 }, { 154286, 10, -4 }, { 50909, 10, -4 }, { 152727, 10, -4 }, { 5, 10, 0 }, { 151111, 10, -4 }, { 44444, 10, -4 }, { 3, 10, 0 }, { 152727, 10, -4 }, { 152, 10, -1 }, { 95, 10, -1 }, { 146667, 10, -4 }, { 153333, 10, -4 }, { 16, 10, -1 }, { 104, 10, -1 }, { 8, 10, 0 }, { 129231, 10, -4 }, { 6667, 10, -4 }, { 7273, 10, -4 }, { 115556, 10, -4 }, { 125714, 10, -4 }, { 9, 10, 0 }, { 7273, 10, -4 }, { 109091, 10, -4 }, { 88, 10, -1 }, { 8, 10, -1 }, { 13333, 10, -4 }, { 5714, 10, -4 }, { 14, 10, 0 }, { 74286, 10, -4 }, { 8889, 10, -4 }, { 7, 10, 0 }, { 112, 10, -1 }, { 8, 10, 0 }, { 8, 10, 0 }, { 2, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 4, 10, 0 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-3 }, { -379763, 10, -4 }, { -107462, 10, -4 }, { -12, 10, 0 }, { -2635, 10, -2 }, { -350627, 10, -4 }, { -35198, 10, -3 }, { -329373, 10, -4 }, { -174093, 10, -4 }, { -298295, 10, -4 }, { -292681, 10, -4 }, { -578, 10, -1 }, { -178, 10, -1 }, { -127346, 10, -4 }, { -148482, 10, -4 }, { -508257, 10, -4 }, { -507568, 10, -4 }, { -1815, 10, -2 }, { -362314, 10, -4 }, { -373423, 10, -4 }, { -353686, 10, -4 }, { -162594, 10, -4 }, { -166482, 10, -4 }, { -185579, 10, -4 }, { -203745, 10, -4 }, { -328351, 10, -4 }, { -310424, 10, -4 }, { -193416, 10, -4 }, { -173565, 10, -4 }, { -3615, 10, -2 }, { -358, 10, -1 }, { -184341, 10, -4 }, { -203589, 10, -4 }, { -558, 10, -1 }, { -6235, 10, -2 }, { -6215, 10, -2 }, { -618, 10, -1 }, { -258, 10, -1 }, { -26, 10, 0 }, { -24, 10, 0 }, { -2435, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic }, aid1 { 84, 85, 92, 93, 96, 97, 104, 107, 108, 111, 118, 121, 122, 122, 124, 132, 133, 137, 138, 139, 145, 146, 148, 150, 152, 157, 162, 163, 164, 167, 173, 184, 184, 185, 186, 190, 191, 194, 199, 200, 203, 205, 209, 210 }, aid2 { 86, 89, 94, 95, 102, 103, 113, 115, 112, 116, 128, 129, 132, 133, 127, 138, 139, 147, 143, 143, 153, 140, 144, 155, 160, 169, 166, 170, 175, 174, 189, 199, 200, 192, 188, 202, 195, 204, 209, 210, 208, 215, 212, 212 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 736, 10, 1 } }, { 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 48 }, { 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 41 }, { 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 38 }, { 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 '00000371F07FFE00700000000000000000000000000162C00000306000 000000000000014000001E04100800000D2CE5D806B30E83C00200A80221D23800020000A02000 0988818E08888A763E82D93394700026F613989807BDDFA28E2000000000000000400000000000 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/C137H216N38O39S6/c1-17-68(11)105-130(208)147-54-99( 183)151-89-60-216-215-59-88-112(190)146-53-98(182)150-80(42-43-101(185)186)115 (193)159-86(57-177)121(199)163-92-63-219-217-61-90(162-122(200)87(58-178)160-1 23(89)201)124(202)154-77(33-24-26-44-138)113(191)157-84(52-97(141)181)118(196) 152-78(34-25-27-45-139)116(194)168-104(67(9)10)132(210)166-91(125(203)155-81(5 0-75-38-40-76(179)41-39-75)117(195)153-79(35-28-46-144-137(142)143)114(192)156 -83(51-96(140)180)111(189)145-55-100(184)167-102(65(5)6)133(211)173-108(71(14) 20-4)136(214)175-48-29-36-94(175)128(206)164-88)62-218-220-64-93(127(205)171-1 06(69(12)18-2)134(212)161-85(56-176)120(198)149-72(15)109(187)148-73(16)110(18 8)170-105)165-129(207)95-37-30-47-174(95)135(213)107(70(13)19-3)172-119(197)82 (49-74-31-22-21-23-32-74)158-131(209)103(66(7)8)169-126(92)204/h21-23,31-32,38 -41,65-73,77-95,102-108,176-179H,17-20,24-30,33-37,42-64,138-139H2,1-16H3,(H2, 140,180)(H2,141,181)(H,145,189)(H,146,190)(H,147,208)(H,148,187)(H,149,198)(H, 150,182)(H,151,183)(H,152,196)(H,153,195)(H,154,202)(H,155,203)(H,156,192)(H,1 57,191)(H,158,209)(H,159,193)(H,160,201)(H,161,212)(H,162,200)(H,163,199)(H,16 4,206)(H,165,207)(H,166,210)(H,167,184)(H,168,194)(H,169,204)(H,170,188)(H,171 ,205)(H,172,197)(H,173,211)(H,185,186)(H4,142,143,144)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "MCPAVUVFXDDCOR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -69, 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 { 321044447, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C137H216N38O39S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 321180214, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4 CSSCC(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)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC 6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C (=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCC CN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4 CSSCC(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)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC 6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C (=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCC CN)NC(=O)C(NC2=O)CO)CO)CCC(=O)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 { 135, 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 { 3209441115, 10, -6 } } }, count { heavy-atom 220, 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 1001 } }