PC-Compound ::= { id { id cid 16132679 }, 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 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42, 42, 43, 44, 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, 79, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 87, 87, 87, 89, 89, 89, 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, 115, 116, 116, 118, 119, 119, 120, 120, 121, 121, 122, 122, 122, 123, 123, 123, 124, 126, 126, 126, 127, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 134, 134, 134, 135, 136, 137, 137, 138, 138, 138, 139, 139, 140, 141, 141, 142, 142, 143, 143, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 156, 157, 157, 158, 158, 158, 159, 159, 159, 160, 161, 161, 164, 164, 164, 165, 165, 165, 168, 168, 168, 169, 169, 171, 171, 171, 172, 172, 173, 173, 174, 174, 174, 175, 175, 175, 176, 176, 176, 177, 177, 177, 178, 179, 179, 180, 181, 181, 181, 182, 182, 183, 183, 183, 184, 184, 186, 186, 188, 188, 188, 190, 190, 191, 191, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 197, 197, 197, 198, 198, 198, 200, 200, 200, 201, 201, 202, 202, 204, 205, 205, 207, 207, 207, 208, 208, 208, 210, 210, 211, 211, 211, 212, 212, 213, 213, 213, 214, 214 }, aid2 { 3, 109, 4, 116, 138, 146, 6, 149, 183, 88, 94, 96, 99, 103, 110, 112, 117, 118, 125, 139, 319, 135, 136, 144, 145, 150, 155, 156, 160, 162, 163, 169, 367, 166, 167, 172, 371, 170, 178, 180, 185, 395, 190, 399, 185, 187, 189, 196, 199, 206, 412, 204, 209, 212, 417, 83, 85, 88, 89, 92, 96, 87, 103, 235, 94, 101, 239, 95, 112, 246, 99, 107, 251, 105, 118, 260, 110, 113, 262, 124, 127, 276, 117, 134, 277, 120, 135, 278, 119, 136, 279, 125, 132, 281, 141, 155, 310, 142, 156, 313, 145, 152, 314, 143, 160, 317, 144, 153, 318, 150, 158, 324, 157, 163, 330, 154, 167, 332, 151, 178, 333, 161, 180, 342, 166, 177, 345, 170, 174, 347, 162, 355, 356, 173, 203, 366, 184, 187, 370, 182, 204, 382, 189, 197, 384, 186, 199, 385, 196, 198, 389, 205, 209, 400, 203, 407, 408, 203, 411, 210, 413, 414, 214, 418, 419, 84, 94, 215, 86, 216, 217, 86, 218, 219, 220, 221, 88, 90, 222, 91, 99, 223, 97, 100, 224, 93, 225, 226, 93, 227, 228, 229, 230, 96, 98, 231, 104, 232, 233, 102, 106, 234, 236, 237, 238, 109, 110, 240, 111, 241, 242, 105, 243, 244, 245, 108, 247, 248, 249, 250, 116, 117, 252, 114, 253, 254, 255, 256, 257, 258, 259, 120, 115, 125, 261, 121, 124, 122, 126, 263, 264, 265, 119, 123, 266, 267, 268, 127, 128, 129, 269, 270, 130, 131, 271, 272, 273, 274, 275, 133, 137, 280, 282, 283, 284, 285, 286, 287, 288, 289, 290, 139, 144, 291, 140, 292, 145, 293, 294, 141, 142, 140, 295, 143, 296, 297, 148, 298, 299, 147, 300, 149, 301, 150, 302, 151, 303, 304, 162, 305, 306, 307, 308, 309, 311, 312, 166, 315, 159, 163, 316, 169, 170, 321, 155, 164, 320, 157, 172, 322, 167, 168, 323, 171, 325, 326, 161, 165, 327, 173, 328, 329, 175, 176, 331, 179, 334, 335, 336, 337, 185, 338, 339, 340, 341, 343, 344, 181, 189, 346, 348, 349, 350, 351, 352, 353, 187, 190, 354, 186, 191, 192, 182, 193, 194, 357, 188, 358, 184, 359, 360, 196, 361, 362, 363, 195, 364, 365, 368, 369, 201, 372, 202, 373, 377, 378, 379, 374, 375, 376, 200, 380, 381, 199, 208, 383, 207, 209, 386, 210, 387, 388, 206, 390, 206, 391, 205, 212, 392, 211, 393, 394, 396, 397, 398, 401, 402, 213, 403, 404, 405, 406, 214, 409, 410, 415, 416 }, order { single, single, single, single, single, single, single, single, single, 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, single, single, double, double, double, single, single, single, single, 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, 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, double, 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, 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, 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, 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 } }, stereo { tetrahedral { center 83, above 46, top 84, bottom 94, below 215, parity any, type tetrahedral }, tetrahedral { center 87, above 48, top 88, bottom 90, below 222, parity any, type tetrahedral }, tetrahedral { center 89, above 47, top 91, bottom 99, below 223, parity any, type tetrahedral }, tetrahedral { center 90, above 87, top 97, bottom 100, below 224, parity any, type tetrahedral }, tetrahedral { center 95, above 50, top 96, bottom 98, below 231, parity any, type tetrahedral }, tetrahedral { center 98, above 95, top 102, bottom 106, below 234, parity any, type tetrahedral }, tetrahedral { center 101, above 49, top 109, bottom 110, below 240, parity any, type tetrahedral }, tetrahedral { center 105, above 52, top 103, bottom 108, below 247, parity any, type tetrahedral }, tetrahedral { center 107, above 51, top 116, bottom 117, below 252, parity any, type tetrahedral }, tetrahedral { center 113, above 53, top 115, bottom 125, below 261, parity any, type tetrahedral }, tetrahedral { center 115, above 113, top 122, bottom 126, below 263, parity any, type tetrahedral }, tetrahedral { center 119, above 57, top 118, bottom 123, below 266, parity any, type tetrahedral }, tetrahedral { center 132, above 58, top 139, bottom 144, below 291, parity any, type tetrahedral }, tetrahedral { center 139, above 17, top 132, bottom 148, below 298, parity any, type tetrahedral }, tetrahedral { center 141, above 59, top 135, bottom 147, below 300, parity any, type tetrahedral }, tetrahedral { center 142, above 60, top 136, bottom 149, below 301, parity any, type tetrahedral }, tetrahedral { center 143, above 62, top 138, bottom 150, below 302, parity any, type tetrahedral }, tetrahedral { center 151, above 67, top 146, bottom 166, below 315, parity any, type tetrahedral }, tetrahedral { center 152, above 61, top 159, bottom 163, below 316, parity any, type tetrahedral }, tetrahedral { center 153, above 63, top 169, bottom 170, below 321, parity any, type tetrahedral }, tetrahedral { center 154, above 66, top 155, bottom 164, below 320, parity any, type tetrahedral }, tetrahedral { center 157, above 65, top 156, bottom 172, below 322, parity any, type tetrahedral }, tetrahedral { center 158, above 64, top 167, bottom 168, below 323, parity any, type tetrahedral }, tetrahedral { center 161, above 68, top 160, bottom 165, below 327, parity any, type tetrahedral }, tetrahedral { center 174, above 70, top 181, bottom 189, below 346, parity any, type tetrahedral }, tetrahedral { center 177, above 69, top 187, bottom 190, below 354, parity any, type tetrahedral }, tetrahedral { center 182, above 74, top 180, bottom 188, below 358, parity any, type tetrahedral }, tetrahedral { center 184, above 73, top 183, bottom 196, below 361, parity any, type tetrahedral }, tetrahedral { center 197, above 75, top 199, bottom 208, below 383, parity any, type tetrahedral }, tetrahedral { center 198, above 77, top 207, bottom 209, below 386, parity any, type tetrahedral }, tetrahedral { center 205, above 78, top 204, bottom 212, below 392, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419 }, 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 }, { 174164, 10, -4 }, { 39778, 10, -4 }, { 262257, 10, -4 }, { 180753, 10, -4 }, { 177953, 10, -4 }, { 135527, 10, -4 }, { 53229, 10, -4 }, { 232406, 10, -4 }, { 191077, 10, -4 }, { 35892, 10, -4 }, { 200083, 10, -4 }, { 177309, 10, -4 }, { 260093, 10, -4 }, { 86962, 10, -4 }, { 224753, 10, -4 }, { 185821, 10, -4 }, { 219986, 10, -4 }, { 244636, 10, -4 }, { 166964, 10, -4 }, { 285704, 10, -4 }, { 178794, 10, -4 }, { 297952, 10, -4 }, { 194115, 10, -4 }, { 316552, 10, -4 }, { 204714, 10, -4 }, { 99364, 10, -4 }, { 287551, 10, -4 }, { 312887, 10, -4 }, { 306949, 10, -4 }, { 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 }, { 197923, 10, -4 }, { 24746, 10, -4 }, { 54631, 10, -4 }, { 297326, 10, -4 }, { 267994, 10, -4 }, { 206964, 10, -4 }, { 219, 10, -1 }, { 307851, 10, -4 }, { 297516, 10, -4 }, { 46834, 10, -4 }, { 64126, 10, -4 }, { 29216, 10, -3 }, { 348654, 10, -4 }, { 209967, 10, -4 }, { 216474, 10, -4 }, { 224831, 10, -4 }, { 225433, 10, -4 }, { 225549, 10, -4 }, { 220672, 10, -4 }, { 106979, 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, 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-75724, 10, -4 }, { -81677, 10, -4 }, { -115661, 10, -4 }, { 38216, 10, -4 }, { 97744, 10, -4 }, { 100986, 10, -4 }, { -7169, 10, -4 }, { -10204, 10, -4 }, { 61226, 10, -4 }, { 61113, 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 }, { 5472, 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, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, wavy }, aid1 { 54, 54, 83, 87, 89, 90, 95, 98, 101, 105, 107, 113, 114, 114, 115, 119, 121, 121, 127, 128, 132, 133, 137, 139, 141, 142, 143, 151, 152, 153, 154, 157, 158, 161, 174, 177, 179, 179, 182, 184, 191, 192, 197, 198, 201, 202, 205 }, aid2 { 124, 127, 84, 88, 91, 100, 96, 106, 109, 108, 116, 125, 121, 124, 126, 123, 127, 128, 133, 137, 144, 140, 140, 17, 147, 149, 138, 146, 159, 169, 164, 172, 168, 165, 181, 190, 191, 192, 188, 183, 201, 202, 208, 207, 206, 206, 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 { 714, 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 42 }, { 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 35 }, { 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 00000000005801F400001E04100800000D3CE5DE06BFCEF3C99200A80335F77C00828020B12220 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/C132H205N37O39S6/c1-15-64(10)101-128(205)167-104(68 (14)174)129(206)155-84(54-173)117(194)163-98(61(4)5)125(202)143-67(13)105(182) 140-48-95(178)145-86-56-210-209-55-85-107(184)142-49-94(177)144-76(36-37-97(18 0)181)109(186)153-82(52-171)115(192)157-89-59-213-211-57-87(156-116(193)83(53- 172)154-118(86)195)119(196)147-74(28-20-22-39-133)108(185)152-81(51-170)114(19 1)146-75(29-21-23-40-134)111(188)162-100(63(8)9)127(204)160-88(58-212-214-60-9 0(122(199)165-101)159-124(201)92-31-25-43-169(92)131(208)103(66(12)17-3)166-11 3(190)79(151-126(203)99(62(6)7)164-121(89)198)45-70-47-139-73-27-19-18-26-72(7 0)73)120(197)149-78(44-69-32-34-71(175)35-33-69)112(189)148-77(38-41-138-132(1 36)137)110(187)150-80(46-93(135)176)106(183)141-50-96(179)161-102(65(11)16-2)1 30(207)168-42-24-30-91(168)123(200)158-85/h18-19,26-27,32-35,47,61-68,74-92,98 -104,139,170-175H,15-17,20-25,28-31,36-46,48-60,133-134H2,1-14H3,(H2,135,176)( H,140,182)(H,141,183)(H,142,184)(H,143,202)(H,144,177)(H,145,178)(H,146,191)(H ,147,196)(H,148,189)(H,149,197)(H,150,187)(H,151,203)(H,152,185)(H,153,186)(H, 154,195)(H,155,206)(H,156,193)(H,157,192)(H,158,200)(H,159,201)(H,160,204)(H,1 61,179)(H,162,188)(H,163,194)(H,164,198)(H,165,199)(H,166,190)(H,167,205)(H,18 0,181)(H4,136,137,138)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "SYHQKPWQWWBAPO-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 { -72, 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 { 3125355321, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C132H205N37O39S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 31266546, 10, -4 } }, { 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)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(= O)O)C)C(C)C)CO)C(C)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)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)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(= O)O)C)C(C)C)CO)C(C)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 { 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 { 3124351966, 10, -6 } } }, count { heavy-atom 214, atom-chiral 31, atom-chiral-def 0, atom-chiral-undef 31, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }