PC-Compound ::= { id { id cid 46882318 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444 }, 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, 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, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 36, 37, 38, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 50, 50, 51, 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, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 96, 96, 97, 97, 97, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 104, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 110, 110, 111, 111, 111, 112, 113, 113, 115, 115, 116, 117, 117, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 124, 124, 125, 125, 125, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 131, 131, 131, 132, 132, 133, 133, 133, 135, 135, 135, 136, 136, 136, 137, 138, 138, 138, 139, 139, 140, 140, 140, 142, 142, 142, 143, 143, 143, 144, 144, 145, 145, 145, 146, 146, 146, 149, 149, 149, 150, 150, 150, 151, 152, 152, 152, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 158, 158, 159, 159, 159, 160, 160, 161, 161, 161, 162, 162, 162, 165, 165, 165, 166, 166, 166, 167, 167, 168, 170, 170, 170, 171, 171, 172, 172, 172, 173, 173, 173, 175, 176, 176, 177, 177, 178, 179, 179, 180, 180, 181, 181, 184, 184, 184, 185, 185, 185, 186, 186, 186, 187, 187, 187, 188, 188, 188, 189, 189, 189, 191, 191, 191, 193, 193, 193, 194, 194, 194, 195, 195, 197, 197, 197, 198, 198, 198, 199, 202, 202, 203, 204, 204, 205, 205, 205, 207, 207, 208, 208, 209, 209, 210, 210, 210, 211, 211, 212, 212, 213, 213, 213, 214, 214, 215, 215, 217, 217, 217, 218, 219, 219, 221, 221, 223, 223, 223, 228, 228, 228, 229, 229, 230, 230, 230 }, aid2 { 3, 113, 4, 123, 136, 154, 6, 180, 181, 104, 105, 112, 114, 116, 118, 126, 130, 134, 137, 141, 147, 148, 157, 346, 151, 153, 157, 163, 167, 358, 164, 168, 169, 174, 175, 178, 182, 183, 190, 192, 200, 411, 199, 200, 201, 203, 206, 216, 430, 219, 431, 220, 432, 218, 220, 222, 224, 226, 229, 441, 232, 233, 100, 103, 104, 106, 110, 112, 105, 111, 249, 109, 116, 253, 114, 124, 260, 118, 120, 265, 115, 130, 266, 117, 137, 271, 126, 131, 283, 134, 142, 295, 132, 153, 297, 141, 143, 301, 139, 147, 302, 148, 149, 319, 144, 168, 324, 158, 175, 336, 160, 178, 337, 163, 173, 338, 164, 172, 339, 169, 188, 356, 171, 196, 359, 176, 190, 362, 182, 184, 364, 174, 367, 368, 177, 199, 369, 183, 193, 376, 179, 203, 377, 186, 192, 379, 201, 213, 395, 196, 402, 403, 202, 218, 404, 206, 217, 406, 196, 407, 204, 225, 408, 207, 227, 412, 211, 224, 413, 212, 231, 419, 223, 226, 421, 222, 230, 422, 221, 232, 425, 225, 433, 434, 227, 435, 436, 225, 437, 227, 438, 231, 439, 440, 231, 442, 233, 443, 444, 101, 105, 234, 102, 235, 236, 103, 237, 238, 239, 240, 109, 107, 114, 241, 108, 242, 243, 110, 244, 245, 113, 246, 247, 248, 118, 119, 250, 115, 251, 252, 123, 254, 117, 121, 255, 256, 257, 258, 122, 126, 259, 127, 128, 261, 125, 129, 262, 263, 264, 134, 267, 268, 135, 269, 270, 275, 276, 277, 272, 273, 274, 278, 279, 280, 132, 133, 141, 281, 140, 282, 138, 284, 285, 286, 287, 288, 139, 289, 290, 144, 145, 146, 291, 148, 292, 157, 293, 294, 147, 156, 296, 150, 151, 298, 299, 300, 304, 305, 306, 303, 307, 308, 155, 163, 309, 161, 310, 311, 152, 159, 164, 312, 158, 160, 313, 314, 162, 166, 315, 316, 317, 318, 167, 320, 165, 321, 322, 169, 323, 174, 325, 326, 170, 327, 328, 171, 329, 330, 331, 332, 333, 334, 335, 177, 340, 341, 342, 343, 344, 180, 182, 345, 181, 183, 347, 176, 185, 348, 349, 350, 179, 187, 351, 352, 353, 354, 355, 189, 192, 357, 200, 360, 361, 190, 191, 363, 195, 365, 366, 201, 370, 371, 194, 372, 373, 198, 374, 375, 197, 206, 378, 204, 380, 381, 208, 209, 205, 382, 383, 207, 384, 385, 202, 210, 386, 211, 387, 388, 212, 389, 390, 391, 392, 214, 393, 215, 394, 220, 396, 397, 398, 399, 400, 401, 219, 222, 405, 216, 409, 216, 410, 226, 414, 415, 221, 416, 417, 229, 418, 224, 228, 420, 233, 423, 424, 426, 427, 232, 428, 429 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, 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, 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, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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 100, above 53, top 101, bottom 105, below 234, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 54, top 107, bottom 114, below 241, parity clockwise, type tetrahedral }, tetrahedral { center 109, above 56, top 113, bottom 104, below 246, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 55, top 119, bottom 118, below 250, parity counterclockwise, type tetrahedral }, tetrahedral { center 115, above 59, top 123, bottom 112, below 254, parity counterclockwise, type tetrahedral }, tetrahedral { center 117, above 60, top 121, bottom 116, below 255, parity counterclockwise, type tetrahedral }, tetrahedral { center 120, above 58, top 122, bottom 126, below 259, parity clockwise, type tetrahedral }, tetrahedral { center 122, above 120, top 129, bottom 125, below 262, parity counterclockwise, type tetrahedral }, tetrahedral { center 131, above 61, top 133, bottom 141, below 281, parity clockwise, type tetrahedral }, tetrahedral { center 132, above 63, top 140, bottom 130, below 282, parity counterclockwise, type tetrahedral }, tetrahedral { center 139, above 65, top 136, bottom 148, below 292, parity clockwise, type tetrahedral }, tetrahedral { center 142, above 62, top 156, bottom 147, below 296, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 64, top 150, bottom 151, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 149, above 66, top 155, bottom 163, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 151, top 164, bottom 159, below 312, parity counterclockwise, type tetrahedral }, tetrahedral { center 155, above 149, top 166, bottom 162, below 315, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 68, top 167, bottom 153, below 320, parity counterclockwise, type tetrahedral }, tetrahedral { center 160, above 69, top 154, bottom 169, below 323, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 71, top 180, bottom 182, below 345, parity clockwise, type tetrahedral }, tetrahedral { center 173, above 70, top 181, bottom 183, below 347, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 74, top 185, bottom 175, below 348, parity counterclockwise, type tetrahedral }, tetrahedral { center 179, above 79, top 187, bottom 178, below 351, parity counterclockwise, type tetrahedral }, tetrahedral { center 184, above 75, top 189, bottom 192, below 357, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 80, top 191, bottom 190, below 363, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 78, top 197, bottom 206, below 378, parity clockwise, type tetrahedral }, tetrahedral { center 202, above 83, top 210, bottom 199, below 386, parity counterclockwise, type tetrahedral }, tetrahedral { center 213, above 81, top 219, bottom 222, below 405, parity clockwise, type tetrahedral }, tetrahedral { center 221, above 92, top 229, bottom 218, below 418, parity counterclockwise, type tetrahedral }, tetrahedral { center 223, above 90, top 228, bottom 224, below 420, 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, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444 }, conformers { { x { { 55329, 10, -4 }, { 69073, 10, -4 }, { 59647, 10, -4 }, { 68422, 10, -4 }, { 9458, 10, -3 }, { 103083, 10, -4 }, { 46512, 10, -4 }, { 65113, 10, -4 }, { 61135, 10, -4 }, { 24075, 10, -4 }, { 45655, 10, -4 }, { 69446, 10, -4 }, { 73557, 10, -4 }, { 78164, 10, -4 }, { 20885, 10, -4 }, { 45772, 10, -4 }, { 7724, 10, -3 }, { 54852, 10, -4 }, { 84976, 10, -4 }, { 72524, 10, -4 }, { 80309, 10, -4 }, { 81033, 10, -4 }, { 89837, 10, -4 }, { 119312, 10, -4 }, { 85354, 10, -4 }, { 81936, 10, -4 }, { 46858, 10, -4 }, { 67779, 10, -4 }, { 82378, 10, -4 }, { 83098, 10, -4 }, { 87586, 10, -4 }, { 83659, 10, -4 }, { 102679, 10, -4 }, { 84254, 10, -4 }, { 84444, 10, -4 }, { 98647, 10, -4 }, { 48858, 10, -4 }, { 83281, 10, -4 }, { 63418, 10, -4 }, { 10076, 10, -3 }, { 119719, 10, -4 }, { 102839, 10, -4 }, { 54627, 10, -4 }, { 35632, 10, -4 }, { 51671, 10, -4 }, { 37738, 10, -4 }, { 59139, 10, -4 }, { 65794, 10, -4 }, { 83468, 10, -4 }, { 45042, 10, -4 }, { 55157, 10, -4 }, { 82991, 10, -4 }, { 56276, 10, -4 }, { 49484, 10, -4 }, { 65781, 10, -4 }, { 55705, 10, -4 }, { 27802, 10, -4 }, { 67863, 10, -4 }, { 70876, 10, -4 }, { 55603, 10, -4 }, { 69802, 10, -4 }, { 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wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-up }, aid1 { 100, 106, 109, 111, 115, 117, 120, 122, 131, 132, 139, 142, 143, 149, 152, 155, 158, 160, 172, 173, 176, 179, 184, 186, 193, 195, 195, 202, 208, 209, 213, 214, 215, 221, 223 }, aid2 { 234, 241, 246, 119, 254, 121, 259, 129, 133, 140, 292, 156, 150, 309, 159, 166, 167, 323, 345, 347, 185, 187, 189, 191, 197, 208, 209, 210, 214, 215, 219, 216, 216, 229, 228 } } } } } }, 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 { 814, 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 56 }, { 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 52 }, { 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 43 }, { 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 '00000371F07FFE00700000000000000000000000000162C00000300000 000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A02000 0988818E08888A763E8AD93394700026F613989807BFCBE0AE2000000000000000400000000000 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/C134H211N47O46S6/c1-11-61(7)102-127(224)169-72(37-5 9(3)4)115(212)162-68(29-30-89(135)186)104(201)67(19-13-31-145-131(137)138)107( 204)172-82-54-229-230-55-83-122(219)163-69(20-14-32-146-132(139)140)108(205)15 1-46-94(191)159-74(39-90(136)187)109(206)152-47-93(190)158-73(38-65-25-27-66(1 85)28-26-65)116(213)173-81-53-228-232-57-85(175-118(215)77(42-100(199)200)168- 120(217)80(52-184)170-117(214)76(41-99(197)198)167-114(211)71(22-16-34-148-134 (143)144)164-113(210)70(165-121(82)218)21-15-33-147-133(141)142)129(226)180-35 -17-23-87(180)124(221)155-45-92(189)156-63(9)105(202)171-84(123(220)179-103(62 (8)12-2)128(225)174-83)56-231-233-58-86(130(227)181-36-18-24-88(181)125(222)15 7-64(10)106(203)178-102)176-126(223)101(60(5)6)177-97(194)44-149-91(188)43-150 -110(207)75(40-98(195)196)166-119(216)79(51-183)161-96(193)48-153-111(208)78(5 0-182)160-95(192)49-154-112(81)209/h25-28,59-64,67-88,101-103,182-185H,11-24,2 9-58H2,1-10H3,(H2,135,186)(H2,136,187)(H,149,188)(H,150,207)(H,151,205)(H,152, 206)(H,153,208)(H,154,209)(H,155,221)(H,156,189)(H,157,222)(H,158,190)(H,159,1 91)(H,160,192)(H,161,193)(H,162,212)(H,163,219)(H,164,210)(H,165,218)(H,166,21 6)(H,167,211)(H,168,217)(H,169,224)(H,170,214)(H,171,202)(H,172,204)(H,173,213 )(H,174,225)(H,175,215)(H,176,223)(H,177,194)(H,178,203)(H,179,220)(H,195,196) (H,197,198)(H,199,200)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)(H4,143, 144,148)/t61-,62-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-, 80-,81-,82-,83-,84-,85-,86-,87-,88-,101-,102-,103-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "FGXUMXGJSIEDLF-ZDRMGWELSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -149, 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 { 3407397413, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C134H211N47O46S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 340878644, 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)C(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC4CSSCC(C(=O)N5CCCC5C(=O)NCC(=O)NC(C(=O)NC(CSSCC( C(=O)N6CCCC6C(=O)NC(C(=O)N1)C)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC( =O)C(NC(=O)CNC4=O)CO)CO)CC(=O)O)C(C)C)C(=O)NC(C(=O)N3)C(C)CC)C)NC(=O)C(NC(=O)C (NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(=O)O)CC7=CC =C(C=C7)O)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)CC(C)C" }, { 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)N[C@H](C(=O)[C@@H](C(=O)N[C @H]2CSSC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]4CS SC[C@@H](C(=O)N5CCC[C@H]5C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N6CCC [C@H]6C(=O)N[C@H](C(=O)N1)C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@ H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC4=O)CO)CO)CC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N3)[C @@H](C)CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N C2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(=O)O)CC7=CC=C(C=C7)O)CC(=O)N)CCCNC(=N )N)CCCNC(=N)N)CCC(=O)N)CC(C)C" }, { 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 { 164, 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 { 3406394058, 10, -6 } } }, count { heavy-atom 233, atom-chiral 29, atom-chiral-def 29, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }