PC-Compound ::= { id { id cid 53468170 }, 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 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 25, 26, 27, 28, 29, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 38, 38, 39, 40, 41, 42, 42, 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, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 89, 90, 90, 92, 92, 92, 93, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 109, 111, 111, 113, 113, 113, 114, 114, 114, 116, 117, 117, 118, 118, 118, 119, 119, 119, 120, 121, 121, 122, 123, 123, 124, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 140, 142, 143, 144, 144, 144, 145, 145, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 150, 150, 150, 152, 152, 153, 153, 153, 154, 154, 154, 156, 156, 157, 157, 157, 158, 158, 162, 162, 162, 163, 163, 163, 165, 165, 165, 166, 166, 166, 169, 169, 170, 171, 171, 172, 172, 173, 173, 173, 174, 174, 175, 175, 175, 177, 177, 177, 178, 178, 179, 179, 179, 180, 180, 180, 181, 181, 181, 182, 184, 184, 187, 187, 188, 188, 188, 190, 190, 190, 191, 191, 191, 193, 193, 193, 194, 194, 194, 195, 196, 196, 197, 197, 197 }, aid2 { 3, 134, 4, 136, 149, 158, 6, 156, 177, 89, 91, 93, 94, 109, 110, 112, 115, 116, 121, 282, 120, 131, 294, 132, 138, 139, 141, 142, 143, 152, 323, 151, 155, 159, 160, 161, 164, 169, 337, 167, 168, 170, 174, 351, 176, 184, 363, 182, 183, 186, 189, 197, 189, 192, 195, 81, 84, 89, 85, 88, 93, 91, 97, 216, 94, 100, 222, 98, 103, 109, 90, 116, 231, 95, 120, 233, 110, 126, 255, 115, 127, 259, 112, 130, 260, 111, 132, 261, 122, 124, 263, 123, 143, 274, 125, 142, 277, 139, 147, 287, 135, 151, 288, 138, 157, 293, 141, 148, 292, 145, 161, 301, 146, 164, 305, 154, 155, 310, 160, 162, 314, 150, 170, 318, 159, 324, 325, 168, 173, 329, 167, 332, 333, 171, 182, 336, 172, 185, 338, 176, 180, 348, 178, 183, 349, 186, 188, 355, 185, 360, 361, 187, 195, 362, 185, 364, 192, 196, 371, 82, 91, 198, 83, 199, 200, 84, 201, 202, 203, 204, 86, 94, 205, 87, 206, 207, 88, 208, 209, 210, 211, 90, 92, 212, 96, 213, 214, 95, 102, 215, 106, 107, 217, 104, 110, 218, 99, 112, 219, 101, 220, 221, 105, 115, 223, 103, 224, 225, 108, 226, 227, 228, 229, 113, 114, 230, 118, 119, 232, 234, 235, 236, 237, 238, 239, 117, 122, 111, 121, 240, 244, 245, 246, 241, 242, 243, 125, 124, 128, 250, 251, 252, 247, 248, 249, 123, 129, 253, 254, 131, 256, 133, 257, 258, 134, 138, 262, 136, 139, 264, 137, 265, 266, 267, 268, 141, 269, 270, 271, 272, 135, 140, 273, 275, 276, 144, 278, 279, 280, 140, 281, 283, 145, 146, 159, 284, 285, 153, 286, 156, 289, 152, 155, 290, 149, 160, 291, 295, 296, 151, 158, 297, 165, 298, 167, 299, 300, 161, 163, 302, 303, 304, 168, 306, 307, 308, 309, 164, 169, 311, 166, 312, 313, 315, 316, 317, 172, 319, 320, 321, 322, 171, 174, 326, 327, 328, 175, 176, 330, 179, 331, 181, 334, 335, 178, 339, 340, 186, 341, 342, 343, 344, 183, 184, 345, 189, 346, 347, 187, 190, 350, 352, 353, 191, 192, 354, 356, 357, 358, 193, 194, 359, 365, 366, 367, 368, 369, 370, 196, 372, 373, 374, 375, 376 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, single, single, double, single, single, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, single, single, double, single, single, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 81, above 46, top 82, bottom 91, below 198, parity clockwise, type tetrahedral }, tetrahedral { center 85, above 47, top 86, bottom 94, below 205, parity clockwise, type tetrahedral }, tetrahedral { center 90, above 51, top 92, bottom 89, below 212, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 52, top 102, bottom 93, below 215, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 48, top 104, bottom 110, below 218, parity clockwise, type tetrahedral }, tetrahedral { center 98, above 50, top 99, bottom 112, below 219, parity clockwise, type tetrahedral }, tetrahedral { center 100, above 49, top 105, bottom 115, below 223, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 56, top 121, bottom 109, below 240, parity counterclockwise, type tetrahedral }, tetrahedral { center 121, above 16, top 111, bottom 129, below 253, parity clockwise, type tetrahedral }, tetrahedral { center 123, above 58, top 131, bottom 120, below 256, parity counterclockwise, type tetrahedral }, tetrahedral { center 126, above 53, top 134, bottom 138, below 262, parity clockwise, type tetrahedral }, tetrahedral { center 127, above 54, top 136, bottom 139, below 264, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 61, top 144, bottom 132, below 278, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 64, top 153, bottom 142, below 286, parity counterclockwise, type tetrahedral }, tetrahedral { center 146, above 65, top 156, bottom 143, below 289, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 60, top 152, bottom 155, below 290, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 63, top 149, bottom 160, below 291, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 68, top 158, bottom 151, below 297, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 25, top 147, bottom 165, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 66, top 163, bottom 161, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 162, above 67, top 169, bottom 164, below 311, parity counterclockwise, type tetrahedral }, tetrahedral { center 171, above 72, top 174, bottom 170, below 326, parity counterclockwise, type tetrahedral }, tetrahedral { center 173, above 70, top 175, bottom 176, below 330, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 36, top 171, bottom 179, below 331, parity clockwise, type tetrahedral }, tetrahedral { center 178, above 75, top 177, bottom 186, below 341, parity clockwise, type tetrahedral }, tetrahedral { center 180, above 74, top 184, bottom 183, below 345, parity counterclockwise, type tetrahedral }, tetrahedral { center 184, above 38, top 180, bottom 190, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 188, above 76, top 191, bottom 192, below 354, parity clockwise, 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 }, conformers { { x { { 94117, 10, -4 }, { 139151, 10, -4 }, { 94075, 10, -4 }, { 133214, 10, -4 }, { 97157, 10, -4 }, { 106953, 10, -4 }, { 1011, 10, -2 }, { 93452, 10, -4 }, { 11442, 10, -3 }, { 132108, 10, -4 }, { 9271, 10, -3 }, { 87712, 10, -4 }, { 68591, 10, -4 }, { 134943, 10, -4 }, { 109755, 10, -4 }, { 9912, 10, -3 }, { 105641, 10, -4 }, { 90369, 10, -4 }, { 129117, 10, -4 }, { 78687, 10, -4 }, { 134803, 10, -4 }, { 72256, 10, 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{ 74087, 10, -4 }, { 9368, 10, -3 }, { 11831, 10, -3 }, { 151319, 10, -4 }, { 156986, 10, -4 }, { 136127, 10, -4 }, { 142185, 10, -4 }, { 101234, 10, -4 }, { 90893, 10, -4 }, { 94153, 10, -4 }, { 104857, 10, -4 }, { 122388, 10, -4 }, { 130479, 10, -4 }, { 127388, 10, -4 }, { 117388, 10, -4 }, { 104445, 10, -4 }, { 106164, 10, -4 }, { 99785, 10, -4 }, { 101476, 10, -4 }, { 112561, 10, -4 }, { 123338, 10, -4 }, { 110785, 10, -4 }, { 106781, 10, -4 }, { 97295, 10, -4 }, { 82325, 10, -4 }, { 72714, 10, -4 }, { 124685, 10, -4 }, { 73608, 10, -4 }, { 108899, 10, -4 }, { 83741, 10, -4 }, { 88059, 10, -4 }, { 133297, 10, -4 }, { 102093, 10, -4 }, { 116775, 10, -4 }, { 116461, 10, -4 }, { 9692, 10, -3 }, { 96287, 10, -4 }, { 106205, 10, -4 }, { 7811, 10, -3 }, { 86761, 10, -4 }, { 80121, 10, -4 }, { 125065, 10, -4 }, { 109718, 10, -4 }, { 115609, 10, -4 }, { 142005, 10, -4 }, { 133201, 10, -4 }, { 107212, 10, -4 }, { 107225, 10, -4 }, { 12614, 10, -3 }, { 105462, 10, -4 }, { 12483, 10, -3 }, { 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47908, 10, -4 }, { 32829, 10, -4 }, { 27593, 10, -4 }, { 56815, 10, -4 }, { 50189, 10, -4 }, { 44446, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-up, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up }, aid1 { 57, 57, 81, 85, 90, 95, 97, 98, 100, 108, 108, 111, 117, 117, 121, 123, 124, 126, 127, 128, 133, 135, 137, 145, 146, 147, 148, 150, 152, 154, 162, 171, 173, 174, 178, 180, 184, 188 }, aid2 { 122, 124, 198, 205, 92, 102, 104, 219, 105, 117, 122, 240, 124, 128, 16, 131, 133, 262, 264, 137, 140, 144, 140, 153, 289, 290, 291, 297, 25, 163, 169, 326, 175, 36, 341, 345, 38, 191 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 673, 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 38 }, { 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 26 }, { 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 '00000371F07FFE00700000000000000000000000000162C58B00300000 00000000005801F000001E04100800000D3CE5DE06BFC8F3C99600A80335F77C00828020B10220 09D9A1B864988A70FEC0D9B194600866B602D8C807BD9FC28E8000000000020000000000000004 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/C117H179N35O39S6/c1-50(2)32-65-114(188)150-29-18-24 -76(150)106(180)145-87(52(5)6)109(183)139-69-44-192-193-45-70-100(174)136-68(4 3-154)99(173)138-71-46-194-196-48-73(142-113(187)91(56(11)157)147-96(170)62(26 -27-85(166)191-13)129-81(162)39-126-94(69)168)103(177)144-86(51(3)4)108(182)12 8-37-80(161)124-38-84(165)143-89(54(9)155)111(185)141-72(101(175)134-64(35-79( 119)160)97(171)149-92(57(12)158)116(190)152-31-17-23-75(152)105(179)127-41-83( 164)131-70)47-195-197-49-74(104(178)148-90(55(10)156)112(186)132-61(22-16-28-1 22-117(120)121)95(169)133-63(34-78(118)159)93(167)125-40-82(163)130-65)140-110 (184)88(53(7)8)146-107(181)77-25-19-30-151(77)115(189)66(135-98(172)67(42-153) 137-102(71)176)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,50-57,61-7 7,86-92,123,153-158H,16-19,22-35,37-49H2,1-13H3,(H2,118,159)(H2,119,160)(H,124 ,161)(H,125,167)(H,126,168)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131, 164)(H,132,186)(H,133,169)(H,134,175)(H,135,172)(H,136,174)(H,137,176)(H,138,1 73)(H,139,183)(H,140,184)(H,141,185)(H,142,187)(H,143,165)(H,144,177)(H,145,18 0)(H,146,181)(H,147,170)(H,148,178)(H,149,171)(H4,120,121,122)/t54-,55-,56-,57 -,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,86+,87+, 88+,89+,90+,91+,92+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "UANYSHFLEQDUSS-PFCGUHOFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -86, 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 { 2891145722, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C117H179N35O39S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 289227426, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CS SCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N CC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)CO )CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O)CC( =O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)OC)C(C)O)CO)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C (=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@ H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C )NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)OC)[C@@H](C)O)C(=O)N[C@H](C(=O) N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC(= O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)C C(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)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 { 128, 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 { 2890142367, 10, -6 } } }, count { heavy-atom 197, atom-chiral 28, atom-chiral-def 28, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }