PC-Compound ::= { id { id cid 16132681 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 32, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 42, 42, 43, 44, 45, 45, 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, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 87, 87, 87, 88, 88, 88, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 95, 95, 95, 97, 97, 97, 98, 98, 98, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 104, 104, 104, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 111, 111, 111, 112, 113, 113, 113, 114, 114, 115, 115, 116, 116, 116, 118, 119, 119, 120, 120, 121, 121, 122, 122, 122, 123, 123, 123, 124, 126, 127, 127, 127, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 133, 133, 133, 134, 134, 134, 135, 136, 137, 137, 138, 138, 138, 139, 140, 140, 141, 141, 142, 142, 144, 144, 146, 146, 146, 147, 147, 147, 148, 148, 149, 149, 150, 150, 150, 152, 152, 152, 154, 155, 155, 156, 156, 156, 157, 157, 157, 158, 158, 158, 162, 162, 162, 163, 163, 163, 164, 164, 164, 167, 167, 167, 168, 168, 168, 169, 169, 170, 170, 171, 171, 171, 173, 173, 173, 174, 174, 174, 175, 175, 175, 176, 177, 177, 178, 179, 179, 180, 180, 180, 181, 181, 182, 182, 185, 185, 185, 186, 186, 186, 187, 187, 188, 188, 189, 189, 190, 190, 190, 191, 191, 191, 194, 194, 194, 195, 195, 195, 197, 197, 197, 198, 198, 198, 199, 200, 200, 201, 201, 202, 202, 204, 204, 204, 205, 205, 205, 208, 208, 208, 209, 209, 210, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 213, 215, 215 }, aid2 { 3, 109, 4, 115, 138, 146, 6, 148, 180, 89, 94, 96, 99, 103, 110, 112, 117, 118, 125, 135, 136, 144, 328, 143, 145, 151, 153, 154, 159, 160, 161, 165, 166, 169, 369, 172, 176, 178, 183, 393, 187, 395, 183, 184, 192, 193, 196, 199, 206, 413, 207, 214, 83, 85, 89, 88, 92, 96, 87, 103, 236, 94, 101, 240, 95, 112, 244, 99, 107, 252, 105, 118, 261, 110, 113, 263, 124, 126, 277, 117, 133, 278, 119, 135, 279, 120, 136, 280, 125, 134, 291, 140, 153, 309, 141, 154, 312, 143, 150, 313, 142, 159, 316, 145, 162, 318, 151, 156, 321, 155, 161, 329, 152, 166, 331, 149, 176, 332, 158, 178, 339, 165, 175, 345, 160, 353, 354, 172, 186, 359, 170, 203, 364, 181, 184, 368, 179, 199, 372, 182, 196, 376, 191, 193, 383, 192, 195, 386, 200, 207, 394, 203, 408, 409, 203, 412, 209, 414, 415, 214, 418, 419, 215, 420, 421, 84, 94, 216, 86, 217, 218, 86, 219, 220, 221, 222, 89, 90, 223, 91, 99, 224, 97, 100, 225, 93, 226, 227, 93, 228, 229, 230, 231, 96, 98, 232, 104, 233, 234, 102, 106, 235, 237, 238, 239, 109, 110, 241, 111, 242, 243, 105, 245, 246, 247, 108, 248, 249, 250, 251, 115, 117, 253, 114, 254, 255, 256, 257, 258, 259, 260, 119, 116, 125, 262, 121, 124, 264, 265, 122, 127, 266, 120, 267, 268, 123, 269, 126, 128, 129, 270, 271, 130, 131, 272, 273, 132, 274, 275, 276, 137, 281, 282, 283, 284, 288, 289, 290, 285, 286, 287, 139, 292, 143, 293, 294, 144, 145, 295, 140, 141, 139, 296, 142, 297, 298, 299, 147, 300, 148, 301, 151, 302, 303, 304, 149, 305, 306, 160, 307, 308, 310, 311, 165, 314, 157, 161, 315, 153, 163, 317, 155, 169, 319, 166, 167, 320, 168, 322, 323, 159, 164, 324, 171, 172, 325, 170, 326, 327, 173, 174, 330, 177, 333, 334, 183, 335, 336, 337, 338, 340, 341, 342, 343, 344, 349, 350, 351, 346, 347, 348, 184, 187, 352, 182, 188, 189, 179, 185, 355, 181, 356, 357, 192, 358, 360, 361, 190, 362, 363, 193, 197, 365, 366, 367, 201, 370, 202, 371, 198, 373, 374, 194, 196, 375, 204, 377, 378, 205, 207, 379, 380, 381, 382, 209, 384, 385, 200, 208, 387, 206, 388, 206, 389, 211, 212, 390, 210, 391, 392, 214, 396, 397, 398, 399, 213, 400, 401, 405, 406, 407, 402, 403, 404, 215, 410, 411, 416, 417 }, 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, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, single, single, 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, 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, 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, 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, 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, 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 } }, stereo { tetrahedral { center 83, above 45, top 84, bottom 94, below 216, parity any, type tetrahedral }, tetrahedral { center 87, above 47, top 89, bottom 90, below 223, parity any, type tetrahedral }, tetrahedral { center 88, above 46, top 91, bottom 99, below 224, parity any, type tetrahedral }, tetrahedral { center 90, above 87, top 97, bottom 100, below 225, parity any, type tetrahedral }, tetrahedral { center 95, above 49, top 96, bottom 98, below 232, parity any, type tetrahedral }, tetrahedral { center 98, above 95, top 102, bottom 106, below 235, parity any, type tetrahedral }, tetrahedral { center 101, above 48, top 109, bottom 110, below 241, parity any, type tetrahedral }, tetrahedral { center 105, above 51, top 103, bottom 108, below 248, parity any, type tetrahedral }, tetrahedral { center 107, above 50, top 115, bottom 117, below 253, parity any, type tetrahedral }, tetrahedral { center 113, above 52, top 116, bottom 125, below 262, parity any, type tetrahedral }, tetrahedral { center 116, above 113, top 122, bottom 127, below 266, parity any, type tetrahedral }, tetrahedral { center 120, above 56, top 118, bottom 123, below 269, parity any, type tetrahedral }, tetrahedral { center 134, above 57, top 144, bottom 145, below 295, parity any, type tetrahedral }, tetrahedral { center 140, above 58, top 135, bottom 147, below 300, parity any, type tetrahedral }, tetrahedral { center 141, above 59, top 136, bottom 148, below 301, parity any, type tetrahedral }, tetrahedral { center 142, above 61, top 138, bottom 151, below 302, parity any, type tetrahedral }, tetrahedral { center 149, above 66, top 146, bottom 165, below 314, parity any, type tetrahedral }, tetrahedral { center 150, above 60, top 157, bottom 161, below 315, parity any, type tetrahedral }, tetrahedral { center 152, above 65, top 153, bottom 163, below 317, parity any, type tetrahedral }, tetrahedral { center 155, above 64, top 154, bottom 169, below 319, parity any, type tetrahedral }, tetrahedral { center 156, above 63, top 166, bottom 167, below 320, parity any, type tetrahedral }, tetrahedral { center 158, above 67, top 159, bottom 164, below 324, parity any, type tetrahedral }, tetrahedral { center 162, above 62, top 171, bottom 172, below 325, parity any, type tetrahedral }, tetrahedral { center 175, above 68, top 184, bottom 187, below 352, parity any, type tetrahedral }, tetrahedral { center 179, above 73, top 178, bottom 185, below 355, parity any, type tetrahedral }, tetrahedral { center 181, above 72, top 180, bottom 192, below 358, parity any, type tetrahedral }, tetrahedral { center 186, above 70, top 193, bottom 197, below 365, parity any, type tetrahedral }, tetrahedral { center 191, above 75, top 194, bottom 196, below 375, parity any, type tetrahedral }, tetrahedral { center 195, above 76, top 205, bottom 207, below 379, parity any, type tetrahedral }, tetrahedral { center 200, above 77, top 199, bottom 208, below 387, 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 }, conformers { { x { { 177972, 10, -4 }, { 189711, 10, -4 }, { 170738, 10, -4 }, { 206912, 10, -4 }, { 2734, 10, -2 }, { 283191, 10, -4 }, { 229433, 10, -4 }, { 21236, 10, -3 }, { 78787, 10, -4 }, { 117671, 10, -4 }, { 243537, 10, -4 }, { 180484, 10, -4 }, { 48782, 10, -4 }, { 154704, 10, -4 }, { 254519, 10, -4 }, { 178968, 10, -4 }, { 39778, 10, -4 }, { 262257, 10, -4 }, { 174164, 10, -4 }, { 177953, 10, -4 }, { 180753, 10, -4 }, { 135527, 10, -4 }, { 53229, 10, -4 }, { 232406, 10, -4 }, { 191077, 10, -4 }, { 35892, 10, -4 }, { 200083, 10, -4 }, { 260093, 10, -4 }, { 86962, 10, -4 }, { 224753, 10, -4 }, { 185821, 10, -4 }, { 219986, 10, -4 }, { 244636, 10, -4 }, { 169566, 10, -4 }, { 285704, 10, -4 }, { 176778, 10, -4 }, { 297952, 10, -4 }, { 316552, 10, -4 }, { 194115, 10, -4 }, { 20469, 10, -3 }, { 287551, 10, -4 }, { 99364, 10, -4 }, { 312887, 10, -4 }, { 31334, 10, -3 }, { 215476, 10, -4 }, { 98889, 10, -4 }, { 2301, 10, -2 }, { 198036, 10, -4 }, { 65406, 10, -4 }, { 138177, 10, -4 }, { 241749, 10, -4 }, { 18959, 10, -3 }, { 259654, 10, -4 }, { 169253, 10, -4 }, { 50236, 10, -4 }, { 250293, 10, -4 }, { 189188, 10, -4 }, { 55833, 10, -4 }, { 244851, 10, -4 }, { 192491, 10, -4 }, { 172793, 10, -4 }, { 191976, 10, -4 }, { 122497, 10, -4 }, { 217783, 10, -4 }, { 81291, 10, -4 }, { 2339, 10, -2 }, { 224053, 10, -4 }, { 267645, 10, -4 }, { 24746, 10, -4 }, { 197923, 10, -4 }, { 54631, 10, -4 }, { 297326, 10, -4 }, { 267994, 10, -4 }, { 219, 10, -1 }, { 206964, 10, -4 }, { 307851, 10, -4 }, { 297516, 10, -4 }, { 46834, 10, -4 }, { 64126, 10, -4 }, { 29216, 10, -3 }, { 313095, 10, -4 }, { 348654, 10, -4 }, { 209967, 10, -4 }, { 216474, 10, -4 }, { 224831, 10, -4 }, { 225433, 10, -4 }, { 225549, 10, -4 }, { 106979, 10, -4 }, { 220672, 10, -4 }, { 234473, 10, -4 }, { 11507, 10, -3 }, { 101979, 10, -4 }, { 111979, 10, -4 }, { 204151, 10, -4 }, { 74745, 10, -4 }, { 85974, 10, -4 }, { 238407, 10, -4 }, { 66688, 10, -4 }, { 122063, 10, -4 }, { 242843, 10, -4 }, { 19163, 10, -3 }, { 5753, 10, -3 }, { 234321, 10, -4 }, { 248336, 10, -4 }, { 238205, 10, -4 }, { 67789, 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50455, 10, -4 }, { 97744, 10, -4 }, { 100986, 10, -4 }, { -7169, 10, -4 }, { -10204, 10, -4 }, { -6115, 10, -3 }, { -57759, 10, -4 }, { -65844, 10, -4 }, { -708, 10, -2 }, { -78886, 10, -4 }, { -82277, 10, -4 }, { 98552, 10, -4 }, { 89571, 10, -4 }, { -94, 10, -4 }, { 2941, 10, -4 }, { 97572, 10, -4 }, { 143758, 10, -4 }, { 111146, 10, -4 }, { 117458, 10, -4 }, { -13764, 10, -4 }, { -16798, 10, -4 }, { 70618, 10, -4 }, { 6538, 10, -3 }, { -14473, 10, -4 }, { -3829, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 53, 53, 83, 87, 88, 90, 95, 98, 101, 105, 107, 113, 114, 114, 116, 120, 121, 121, 126, 128, 132, 134, 137, 140, 141, 142, 149, 150, 152, 155, 156, 158, 162, 175, 177, 177, 179, 181, 186, 188, 189, 191, 195, 200, 201, 202 }, aid2 { 124, 126, 84, 89, 91, 100, 96, 106, 109, 108, 115, 125, 121, 124, 127, 123, 126, 128, 132, 137, 139, 144, 139, 147, 148, 138, 146, 157, 163, 169, 167, 164, 171, 187, 188, 189, 185, 180, 197, 201, 202, 194, 205, 208, 206, 206 } } } } } }, 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 { 722, 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 47 }, { 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 36 }, { 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 '00000371F07FFE00700000000000000000000000000162C58000306000 00000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B12220 09D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA000000000020000400000000004 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/C133H206N38O38S6/c1-15-65(10)103-130(207)159-84(53- 172)118(195)146-68(13)106(183)145-69(14)107(184)152-79(44-62(4)5)108(185)142-5 1-98(179)148-88-57-211-210-56-87-110(187)144-50-97(178)147-77(36-37-100(181)18 2)112(189)157-85(54-173)119(196)161-91-60-214-212-58-89(160-120(197)86(55-174) 158-121(88)198)122(199)150-75(28-20-22-39-134)111(188)155-83(48-96(137)177)116 (193)149-76(29-21-23-40-135)114(191)166-102(64(8)9)129(206)164-90(59-213-215-6 1-92(125(202)168-103)163-127(204)94-31-25-43-171(94)132(209)105(67(12)17-3)169 -117(194)81(156-128(205)101(63(6)7)167-124(91)201)46-71-49-141-74-27-19-18-26- 73(71)74)123(200)153-80(45-70-32-34-72(175)35-33-70)115(192)151-78(38-41-140-1 33(138)139)113(190)154-82(47-95(136)176)109(186)143-52-99(180)165-104(66(11)16 -2)131(208)170-42-24-30-93(170)126(203)162-87/h18-19,26-27,32-35,49,62-69,75-9 4,101-105,141,172-175H,15-17,20-25,28-31,36-48,50-61,134-135H2,1-14H3,(H2,136, 176)(H2,137,177)(H,142,185)(H,143,186)(H,144,187)(H,145,183)(H,146,195)(H,147, 178)(H,148,179)(H,149,193)(H,150,199)(H,151,192)(H,152,184)(H,153,200)(H,154,1 90)(H,155,188)(H,156,205)(H,157,189)(H,158,198)(H,159,207)(H,160,197)(H,161,19 6)(H,162,203)(H,163,204)(H,164,206)(H,165,180)(H,166,191)(H,167,201)(H,168,202 )(H,169,194)(H,181,182)(H4,138,139,140)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "RIRDXKFFFGDMLZ-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 { -78, 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 { 3136371305, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C133H206N38O38S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 313768054, 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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC 3C(=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)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C 76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC (=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO) CCC(=O)O)CC(C)C)C)C)CO" }, { 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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC 3C(=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)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C 76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC (=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO) CCC(=O)O)CC(C)C)C)C)CO" }, { 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 { 134, 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 { 313536795, 10, -5 } } }, count { heavy-atom 215, atom-chiral 30, atom-chiral-def 0, atom-chiral-undef 30, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }