PC-Compound ::= { id { id cid 24770290 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 3, 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, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 43, 44, 45, 45, 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, 81, 82, 82, 83, 83, 83, 85, 85, 85, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 92, 92, 92, 93, 94, 94, 94, 95, 95, 97, 98, 98, 98, 99, 99, 99, 100, 100, 101, 101, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 110, 111, 112, 112, 113, 113, 114, 114, 114, 116, 116, 116, 118, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 127, 127, 128, 128, 128, 129, 130, 130, 131, 131, 131, 132, 133, 133, 134, 134, 136, 137, 137, 138, 138, 138, 140, 140, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 147, 147, 147, 148, 149, 149, 150, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 159, 159, 159, 160, 160, 160, 163, 163, 165, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 172, 173, 174, 174, 174, 175, 176, 176, 176, 177, 177, 177, 178, 178, 178, 180, 180, 181, 181, 182, 182, 184, 184, 185, 185, 188, 188, 188, 189, 189, 189, 190, 190, 190, 191, 191, 192, 192, 192, 193, 193, 193, 195, 195, 196, 196, 198, 198, 198, 199, 200, 200, 201, 201, 201, 204, 204, 205, 205 }, aid2 { 2, 101, 128, 4, 113, 142, 6, 140, 178, 84, 86, 93, 96, 97, 102, 110, 111, 115, 117, 130, 304, 129, 135, 136, 139, 141, 148, 150, 151, 157, 158, 163, 361, 161, 162, 164, 173, 175, 179, 183, 388, 191, 389, 183, 186, 187, 194, 197, 395, 199, 202, 203, 204, 398, 205, 399, 79, 81, 84, 87, 91, 93, 83, 97, 224, 86, 94, 228, 96, 107, 238, 95, 111, 241, 100, 110, 249, 102, 106, 251, 112, 129, 266, 115, 125, 267, 117, 131, 278, 119, 136, 279, 133, 148, 296, 134, 150, 297, 135, 154, 302, 137, 151, 303, 139, 144, 305, 141, 147, 310, 145, 157, 320, 152, 158, 324, 146, 173, 325, 149, 175, 328, 164, 168, 344, 162, 174, 345, 161, 352, 353, 176, 179, 358, 181, 186, 370, 182, 187, 373, 180, 199, 379, 194, 201, 385, 200, 203, 390, 202, 396, 397, 80, 86, 206, 82, 207, 208, 82, 209, 210, 211, 212, 84, 85, 213, 89, 92, 214, 88, 96, 215, 90, 216, 217, 98, 218, 219, 91, 220, 221, 222, 223, 225, 226, 227, 95, 101, 102, 229, 99, 230, 100, 231, 232, 233, 104, 105, 234, 103, 235, 236, 237, 109, 239, 240, 242, 243, 244, 245, 246, 247, 108, 115, 248, 113, 117, 250, 114, 118, 252, 120, 121, 112, 119, 116, 253, 254, 255, 122, 256, 257, 123, 124, 258, 259, 260, 261, 262, 263, 126, 264, 127, 265, 268, 269, 270, 271, 272, 273, 274, 275, 276, 130, 135, 277, 132, 280, 132, 281, 133, 282, 283, 134, 138, 284, 139, 285, 286, 287, 141, 288, 140, 289, 137, 143, 290, 291, 292, 293, 294, 295, 146, 298, 299, 161, 300, 301, 156, 158, 306, 151, 153, 307, 162, 308, 157, 160, 309, 149, 155, 311, 152, 163, 312, 159, 313, 314, 164, 315, 316, 166, 167, 317, 165, 318, 319, 170, 171, 321, 169, 322, 323, 326, 327, 183, 329, 330, 331, 332, 333, 334, 335, 336, 172, 179, 337, 184, 185, 338, 339, 340, 341, 342, 343, 188, 189, 346, 182, 186, 191, 347, 180, 177, 187, 348, 190, 193, 349, 181, 350, 351, 192, 354, 194, 355, 356, 357, 195, 359, 196, 360, 362, 363, 364, 365, 366, 367, 198, 368, 369, 371, 372, 202, 374, 375, 376, 377, 378, 197, 380, 197, 381, 382, 383, 384, 200, 204, 386, 203, 205, 387, 391, 392, 393, 394 }, 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, double, double, double, double, single, single, single, single, double, double, double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, 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 } }, stereo { tetrahedral { center 79, above 47, top 80, bottom 86, below 206, parity clockwise, type tetrahedral }, tetrahedral { center 83, above 49, top 85, bottom 84, below 213, parity counterclockwise, type tetrahedral }, tetrahedral { center 85, above 83, top 92, bottom 89, below 214, parity counterclockwise, type tetrahedral }, tetrahedral { center 87, above 48, top 88, bottom 96, below 215, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 50, top 101, bottom 102, below 229, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 52, top 99, bottom 93, below 230, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 53, top 103, bottom 97, below 235, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 54, top 108, bottom 115, below 248, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 51, top 113, bottom 117, below 250, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 106, top 118, bottom 114, below 252, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 55, top 116, bottom 110, below 253, parity counterclockwise, type tetrahedral }, tetrahedral { center 125, above 56, top 130, bottom 135, below 277, parity clockwise, type tetrahedral }, tetrahedral { center 130, above 17, top 125, bottom 138, below 284, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 59, top 128, bottom 141, below 288, parity clockwise, type tetrahedral }, tetrahedral { center 134, above 60, top 140, bottom 129, below 289, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 62, top 143, bottom 136, below 290, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 63, top 156, bottom 158, below 306, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 65, top 153, bottom 151, below 307, parity counterclockwise, type tetrahedral }, tetrahedral { center 146, above 67, top 142, bottom 162, below 308, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 64, top 160, bottom 157, below 309, parity counterclockwise, type tetrahedral }, tetrahedral { center 149, above 68, top 155, bottom 148, below 311, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 66, top 163, bottom 150, below 312, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 69, top 172, bottom 179, below 337, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 70, top 191, bottom 186, below 347, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 72, top 177, bottom 187, below 348, parity clockwise, type tetrahedral }, tetrahedral { center 177, above 176, top 193, bottom 190, below 349, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 75, top 192, bottom 175, below 354, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 73, top 178, bottom 194, below 355, parity clockwise, type tetrahedral }, tetrahedral { center 200, above 77, top 204, bottom 199, below 386, parity counterclockwise, type tetrahedral }, tetrahedral { center 201, above 76, top 205, bottom 203, below 387, parity counterclockwise, 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 }, conformers { { x { { 92068, 10, -4 }, { 82665, 10, -4 }, { 318035, 10, -4 }, { 320838, 10, -4 }, { 263651, 10, -4 }, { 263302, 10, -4 }, { 159631, 10, -4 }, { 128197, 10, -4 }, { 253403, 10, -4 }, { 292288, 10, -4 }, { 191702, 10, -4 }, { 116527, 10, -4 }, { 224058, 10, -4 }, { 199263, 10, -4 }, { 146024, 10, -4 }, { 291721, 10, -4 }, { 160314, 10, -4 }, { 256345, 10, -4 }, { 176528, 10, -4 }, { 144, 10, -1 }, { 277611, 10, -4 }, { 53224, 10, -4 }, { 64359, 10, -4 }, { 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-82985, 10, -4 }, { -132113, 10, -4 }, { -138965, 10, -4 }, { -131915, 10, -4 }, { -132736, 10, -4 }, { -139937, 10, -4 }, { 51796, 10, -4 }, { -129641, 10, -4 }, { -129829, 10, -4 }, { -144747, 10, -4 }, { -146162, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up }, aid1 { 79, 83, 85, 87, 94, 95, 100, 106, 107, 108, 109, 109, 112, 120, 121, 125, 126, 127, 130, 133, 134, 137, 144, 145, 146, 147, 149, 152, 168, 169, 169, 174, 176, 177, 180, 181, 184, 185, 195, 196, 200, 201 }, aid2 { 206, 213, 92, 215, 229, 99, 103, 248, 250, 118, 120, 121, 116, 126, 127, 277, 132, 132, 17, 288, 289, 143, 156, 153, 308, 160, 155, 163, 172, 184, 185, 191, 348, 193, 192, 355, 195, 196, 197, 197, 204, 205 } } } } } }, 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 { 688, 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 46 }, { 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 37 }, { 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 28 }, { 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 000000000000014000001E04100800000D3CE5D806B20E83C00200880221D21800020000202000 0888818E08880A763E82D13394700026F611989807BDDFA28E2000000000000000400000000000 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/C127H194N32O40S6/c1-18-62(14)98-120(192)132-44-90(1 69)135-80-52-201-200-51-79-103(175)131-43-89(168)134-69(34-35-93(172)173)104(1 76)141-77(49-162)111(183)146-83-55-204-202-53-81(145-112(184)78(50-163)143-113 (80)185)115(187)144-76(48-161)110(182)142-75(47-160)109(181)139-74(42-88(129)1 67)108(180)152-96(60(10)11)123(195)149-82(114(186)137-71(40-67-30-32-68(165)33 -31-67)106(178)136-70(38-57(4)5)105(177)138-73(41-87(128)166)102(174)130-45-92 (171)151-97(61(12)13)126(198)158-36-24-28-85(158)118(190)147-79)54-203-205-56- 84(117(189)154-99(63(15)19-2)125(197)157-101(65(17)164)121(193)133-46-91(170)1 50-94(58(6)7)124(196)155-98)148-119(191)86-29-25-37-159(86)127(199)100(64(16)2 0-3)156-107(179)72(39-66-26-22-21-23-27-66)140-122(194)95(59(8)9)153-116(83)18 8/h21-23,26-27,30-33,57-65,69-86,94-101,160-165H,18-20,24-25,28-29,34-56H2,1-1 7H3,(H2,128,166)(H2,129,167)(H,130,174)(H,131,175)(H,132,192)(H,133,193)(H,134 ,168)(H,135,169)(H,136,178)(H,137,186)(H,138,177)(H,139,181)(H,140,194)(H,141, 176)(H,142,182)(H,143,185)(H,144,187)(H,145,184)(H,146,183)(H,147,190)(H,148,1 91)(H,149,195)(H,150,170)(H,151,171)(H,152,180)(H,153,188)(H,154,189)(H,155,19 6)(H,156,179)(H,157,197)(H,172,173)/t62-,63-,64-,65+,69-,70-,71-,72-,73-,74-,7 5-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-,96-,97-,98-,99-,100-,10 1-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "ZOFNNZPAFULKCZ-QWMLJAQXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -31, 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 { 300024879, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C127H194N32O40S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 300147966, 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)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3 C(=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(C SSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C) CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)C)CC(=O)N)CC (C)C)CC8=CC=C(C=C8)O)C(C)C)CC(=O)N)CO)CO)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)C(C)CC)C (C)C)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 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C (=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@ @H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C( =O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6= 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