PC-Compound ::= { id { id cid 46882322 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 33, 34, 35, 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, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 85, 85, 85, 86, 86, 87, 87, 87, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 95, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 103, 103, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 110, 111, 111, 112, 112, 112, 113, 113, 114, 114, 114, 115, 115, 115, 117, 117, 117, 118, 118, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 129, 130, 130, 130, 131, 131, 132, 132, 133, 133, 133, 135, 135, 135, 136, 136, 136, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 142, 142, 142, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 151, 151, 151, 153, 153, 153, 155, 155, 155, 156, 156, 157, 157, 159, 159, 159, 160, 161, 161, 162, 162, 164, 164, 164, 165, 165, 166, 166, 166, 167, 167, 167, 169, 169, 170, 170, 172, 173, 173, 174, 174, 175, 176, 176, 176, 177, 177, 177, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 185, 185, 185, 186, 186, 186, 189, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 194, 194, 195, 195, 195, 198, 199, 199, 200, 200, 201, 201, 202, 202, 203, 203, 204, 204, 204, 205, 205, 206, 206, 209, 209, 209, 213, 213, 213 }, aid2 { 2, 103, 130, 4, 119, 151, 6, 169, 173, 94, 95, 104, 108, 109, 110, 116, 127, 128, 129, 134, 141, 143, 144, 154, 342, 150, 152, 154, 158, 160, 163, 165, 358, 168, 170, 371, 171, 172, 175, 178, 179, 184, 188, 196, 399, 196, 197, 198, 207, 408, 210, 211, 215, 90, 93, 95, 94, 97, 225, 98, 102, 108, 96, 110, 237, 104, 106, 242, 109, 125, 253, 111, 129, 259, 116, 120, 260, 113, 127, 261, 118, 278, 279, 128, 133, 283, 134, 140, 297, 132, 144, 298, 131, 150, 300, 143, 145, 305, 137, 160, 308, 152, 164, 323, 158, 167, 328, 156, 172, 334, 157, 175, 336, 162, 179, 341, 161, 187, 343, 168, 177, 346, 163, 349, 350, 171, 176, 353, 174, 188, 359, 178, 186, 364, 182, 184, 366, 180, 198, 372, 187, 383, 384, 187, 385, 194, 208, 390, 197, 204, 393, 199, 212, 394, 203, 210, 400, 200, 214, 401, 209, 211, 403, 208, 406, 407, 208, 409, 212, 410, 411, 212, 412, 214, 413, 414, 214, 415, 215, 416, 417, 91, 94, 216, 92, 217, 218, 93, 219, 220, 221, 222, 96, 103, 223, 100, 104, 224, 99, 109, 226, 101, 227, 228, 105, 229, 230, 102, 231, 232, 233, 234, 235, 236, 112, 238, 239, 107, 116, 240, 115, 117, 241, 113, 111, 114, 243, 118, 244, 245, 119, 246, 121, 122, 247, 124, 248, 249, 250, 251, 252, 254, 255, 256, 257, 123, 128, 258, 262, 263, 264, 265, 266, 267, 126, 268, 269, 270, 271, 272, 134, 273, 274, 135, 136, 275, 131, 137, 132, 276, 277, 139, 280, 143, 281, 138, 141, 282, 285, 286, 287, 284, 288, 289, 290, 291, 148, 292, 293, 154, 294, 295, 144, 149, 296, 142, 146, 152, 299, 147, 158, 301, 153, 302, 303, 155, 159, 304, 163, 306, 307, 309, 310, 311, 156, 157, 312, 313, 161, 314, 315, 166, 316, 317, 165, 318, 168, 319, 320, 321, 322, 162, 324, 325, 170, 326, 169, 171, 327, 329, 330, 331, 332, 333, 173, 178, 335, 337, 338, 339, 340, 174, 344, 345, 183, 347, 180, 181, 184, 348, 179, 351, 352, 185, 354, 190, 355, 356, 188, 189, 357, 196, 360, 361, 193, 362, 363, 191, 197, 365, 192, 367, 368, 194, 369, 370, 195, 373, 374, 199, 375, 376, 201, 202, 377, 378, 200, 379, 380, 203, 381, 382, 386, 387, 205, 388, 206, 389, 391, 392, 211, 395, 396, 207, 397, 207, 398, 210, 213, 402, 215, 404, 405 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, single, single, double, double, double, double, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 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, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 90, above 46, top 91, bottom 94, below 216, parity clockwise, type tetrahedral }, tetrahedral { center 96, above 49, top 103, bottom 95, below 223, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 47, top 100, bottom 104, below 224, parity clockwise, type tetrahedral }, tetrahedral { center 98, above 48, top 99, bottom 109, below 226, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 50, top 107, bottom 116, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 106, top 117, bottom 115, below 241, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 52, top 114, bottom 110, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 113, above 54, top 119, bottom 108, below 246, parity counterclockwise, type tetrahedral }, tetrahedral { center 120, above 53, top 123, bottom 128, below 258, parity clockwise, type tetrahedral }, tetrahedral { center 131, above 59, top 139, bottom 127, below 280, parity counterclockwise, type tetrahedral }, tetrahedral { center 132, above 58, top 130, bottom 143, below 281, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 56, top 138, bottom 141, below 282, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 57, top 149, bottom 144, below 296, parity counterclockwise, type tetrahedral }, tetrahedral { center 142, above 141, top 152, bottom 146, below 299, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 60, top 147, bottom 158, below 301, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 145, top 159, bottom 155, below 304, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 64, top 165, bottom 150, below 318, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 65, top 151, bottom 168, below 319, parity clockwise, type tetrahedral }, tetrahedral { center 162, above 66, top 170, bottom 160, below 326, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 62, top 169, bottom 171, below 327, parity clockwise, type tetrahedral }, tetrahedral { center 167, above 63, top 173, bottom 178, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 71, top 183, bottom 172, below 347, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 70, top 181, bottom 184, below 348, parity clockwise, type tetrahedral }, tetrahedral { center 180, above 74, top 185, bottom 175, below 354, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 73, top 189, bottom 188, below 357, parity counterclockwise, type tetrahedral }, tetrahedral { center 186, above 72, top 191, bottom 197, below 365, parity clockwise, type tetrahedral }, tetrahedral { center 209, above 82, top 213, bottom 210, below 402, 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 }, conformers { { x { { 9, 10, 0 }, { 45, 10, -1 }, { 26471, 10, -4 }, { 25, 10, -1 }, { 375, 10, -2 }, { 45, 10, -1 }, { 1575, 10, -2 }, { 141429, 10, -4 }, { 15, 10, 0 }, { 75, 10, -2 }, { 75, 10, -2 }, { 10125, 10, -3 }, { 163125, 10, -4 }, { 5, 10, -1 }, { 160714, 10, -4 }, { 122727, 10, -4 }, { 1, 10, 0 }, { 37059, 10, -4 }, { 5625, 10, -3 }, { 8182, 10, -4 }, { 25, 10, -1 }, { 5, 10, -1 }, { 37059, 10, -4 }, { 35, 10, -1 }, { 9, 10, 0 }, { 99, 10, -1 }, { 165, 10, -1 }, { 34615, 10, -4 }, { 121765, 10, -4 }, { 106875, 10, -4 }, { 70714, 10, -4 }, { 6923, 10, -4 }, { 145385, 10, -4 }, { 63, 10, -1 }, { 9, 10, 0 }, { 68824, 10, -4 }, { 85, 10, -1 }, { 18, 10, -1 }, { 54, 10, -1 }, { 66, 10, -1 }, { 145385, 10, -4 }, { 162, 10, -1 }, { 103846, 10, -4 }, { 100588, 10, -4 }, { 115, 10, -1 }, { 167143, 10, -4 }, { 1725, 10, -2 }, { 5625, 10, -4 }, { 675, 10, -2 }, { 17, 10, 0 }, { 1, 10, 0 }, { 73636, 10, -4 }, { 174375, 10, -4 }, { 6429, 10, -4 }, { 118125, 10, -4 }, { 173571, 10, -4 }, { 75, 10, -2 }, { 12857, 10, -4 }, { 5294, 10, -4 }, { 7875, 10, -3 }, { 11, 10, 0 }, { 375, 10, -2 }, { 106364, 10, -4 }, { 5, 10, -1 }, { 135, 10, -1 }, { 825, 10, -2 }, { 45, 10, -1 }, { 1275, 10, -2 }, { 175, 10, -1 }, { 83571, 10, -4 }, { 95, 10, -1 }, { 81, 10, -1 }, { 79412, 10, -4 }, { 135, 10, -1 }, { 48462, 10, -4 }, { 62308, 10, -4 }, { 55, 10, -1 }, { 78, 10, -1 }, { 145385, 10, -4 }, { 117692, 10, -4 }, { 96429, 10, -4 }, { 111176, 10, -4 }, { 76154, 10, -4 }, { 9, 10, 0 }, { 9, 10, 0 }, { 126, 10, -1 }, { 95, 10, -1 }, { 105, 10, -1 }, { 125, 10, -1 }, { 14625, 10, -3 }, { 122727, 10, -4 }, { 171818, 10, -4 }, { 16875, 10, -3 }, { 139091, 10, -4 }, { 1125, 10, -2 }, { 135, 10, -1 }, { 155455, 10, -4 }, { 225, 10, -2 }, { 16875, 10, -4 }, { 13, 10, 0 }, { 3, 10, 0 }, { 6, 10, -1 }, { 135, 10, -1 }, { 15, 10, 0 }, { 13, 10, 0 }, { 153, 10, -1 }, { 1425, 10, -2 }, { 18, 10, -1 }, { 9, 10, -1 }, { 9, 10, 0 }, { 12375, 10, -3 }, { 135, 10, -1 }, { 225, 10, -2 }, { 9, 10, 0 }, { 129375, 10, -4 }, { 1575, 10, -2 }, { 140625, 10, -4 }, { 1275, 10, -2 }, { 19286, 10, -4 }, { 162, 10, -1 }, { 1275, 10, -2 }, { 1425, 10, -2 }, { 1425, 10, -2 }, { 15, 10, 0 }, { 3, 10, 0 }, { 147857, 10, -4 }, { 5294, 10, -4 }, { 1575, 10, -2 }, { 975, 10, -2 }, { 45, 10, -1 }, { 15, 10, -1 }, { 225, 10, -2 }, { 164118, 10, -4 }, { 8182, 10, -4 }, { 142941, 10, -4 }, { 153529, 10, -4 }, { 139091, 10, -4 }, { 165, 10, -1 }, { 15882, 10, -4 }, { 24545, 10, -4 }, { 35, 10, -1 }, { 47647, 10, -4 }, { 38571, 10, -4 }, { 1125, 10, -3 }, { 40909, 10, -4 }, { 45, 10, -1 }, { 525, 10, -2 }, { 174706, 10, -4 }, { 225, 10, -2 }, { 6923, 10, -4 }, { 145, 10, -1 }, { 45, 10, -1 }, { 47647, 10, -4 }, { 34615, 10, -4 }, { 40909, 10, -4 }, { 15, 10, -1 }, { 132353, 10, -4 }, { 675, 10, -2 }, { 57273, 10, -4 }, { 9, 10, 0 }, { 48462, 10, -4 }, { 117, 10, -1 }, { 173077, 10, -4 }, { 42, 10, -1 }, { 15, 10, -1 }, { 5, 10, 0 }, { 7, 10, 0 }, { 122143, 10, -4 }, { 39375, 10, -4 }, { 975, 10, -2 }, { 525, 10, -2 }, { 6923, 10, -4 }, { 3, 10, 0 }, { 103846, 10, -4 }, { 153529, 10, -4 }, { 58235, 10, -4 }, { 102, 10, -1 }, { 5, 10, 0 }, { 84375, 10, -4 }, { 159231, 10, -4 }, { 65, 10, -1 }, { 76154, 10, -4 }, { 117692, 10, -4 }, { 75, 10, -1 }, { 145, 10, -1 }, { 525, 10, -2 }, { 45, 10, -1 }, { 65, 10, -1 }, { 75, 10, -1 }, { 58235, 10, -4 }, { 50625, 10, -4 }, { 105, 10, -1 }, { 155, 10, -1 }, { 62308, 10, -4 }, { 54, 10, -1 }, { 225, 10, -2 }, { 61875, 10, -4 }, { 115, 10, -1 }, { 131538, 10, -4 }, { 825, 10, -2 }, { 159231, 10, -4 }, { 173077, 10, -4 }, { 95, 10, -1 }, { 975, 10, -2 }, { 159231, 10, -4 }, { 173077, 10, -4 }, { 1575, 10, -2 }, { 65, 10, -1 }, { 115, 10, -1 }, { 121765, 10, -4 }, { 109286, 10, -4 }, { 675, 10, -2 }, { 132353, 10, -4 }, { 79412, 10, -4 }, { 131538, 10, -4 }, { 155455, 10, -4 }, { 108097, 10, -4 }, { 118596, 10, -4 }, { 173233, 10, -4 }, { 188663, 10, -4 }, { 153237, 10, -4 }, { 185606, 10, -4 }, { 1575, 10, -2 }, { 17, 10, 0 }, { 171818, 10, -4 }, { 28125, 10, -4 }, { 1833, 10, -4 }, { 6059, 10, -4 }, { 123648, 10, -4 }, { 113332, 10, -4 }, { 36206, 10, -4 }, { 44709, 10, -4 }, { -10914, 10, -4 }, { 8645, 10, -4 }, { 151792, 10, -4 }, { 139971, 10, -4 }, { 115714, 10, -4 }, { 114704, 10, -4 }, { 146874, 10, -4 }, { 1725, 10, -2 }, { 151875, 10, -4 }, { 171, 10, -1 }, { 106364, 10, -4 }, { 148465, 10, -4 }, { 118036, 10, -4 }, { 32143, 10, -4 }, { 73021, 10, -4 }, { 116332, 10, -4 }, { 117523, 10, -4 }, { 123707, 10, -4 }, { 139183, 10, -4 }, { 157543, 10, -4 }, { 27, 10, -1 }, { 136542, 10, -4 }, { 112148, 10, -4 }, { 4328, 10, -4 }, { 36131, 10, -4 }, { 1725, 10, -2 }, { 1125, 10, -2 }, { 174, 10, -1 }, { 15882, 10, -4 }, { 118908, 10, -4 }, { 142145, 10, -4 }, { 136092, 10, -4 }, { 136455, 10, -4 }, { 158367, 10, -4 }, { 148545, 10, -4 }, { 132552, 10, -4 }, { 12724, 10, -3 }, { 137239, 10, -4 }, { 1612, 10, -2 }, { 162761, 10, -4 }, { 42745, 10, -4 }, { 41014, 10, -4 }, { 16411, 10, -3 }, { 52907, 10, -4 }, { 61484, 10, -4 }, { 126, 10, -1 }, { 138, 10, -1 }, { 26471, 10, -4 }, { 64286, 10, -4 }, { 175, 10, -1 }, { 174706, 10, -4 }, { 137335, 10, -4 }, { 126389, 10, -4 }, { 139157, 10, -4 }, { 159493, 10, -4 }, { 158633, 10, -4 }, { 169724, 10, -4 }, { 150154, 10, -4 }, { 150102, 10, -4 }, { 149038, 10, -4 }, { 181474, 10, -4 }, { -719, 10, -4 }, { 8243, 10, -4 }, { 375, 10, -2 }, { 24545, 10, -4 }, { 3375, 10, -3 }, { 55, 10, -1 }, { 20769, 10, -4 }, { 825, 10, -2 }, { 30682, 10, -4 }, { 61979, 10, -4 }, { 73636, 10, -4 }, { 57273, 10, -4 }, { 19016, 10, -3 }, { 158017, 10, -4 }, { 11, 10, 0 }, { 5609, 10, -4 }, { 20772, 10, -4 }, { 39391, 10, -4 }, { 149021, 10, -4 }, { 160075, 10, -4 }, { 62959, 10, -4 }, { 30737, 10, -4 }, { 28634, 10, -4 }, { 27064, 10, -4 }, { 25, 10, -1 }, { 155, 10, -1 }, { 40757, 10, -4 }, { 61214, 10, -4 }, { 73788, 10, -4 }, { 57857, 10, -4 }, { 6243, 10, -3 }, { 31502, 10, -4 }, { 1125, 10, -2 }, { 675, 10, -2 }, { 9, 10, 0 }, { -152, 10, -3 }, { 7367, 10, -4 }, { 34542, 10, -4 }, { 57026, 10, -4 }, { 65458, 10, -4 }, { 20769, 10, -4 }, { 7, 10, 0 }, { 164118, 10, -4 }, { 23895, 10, -4 }, { 56256, 10, -4 }, { 87109, 10, -4 }, { 82757, 10, -4 }, { 95625, 10, -4 }, { 35, 10, -1 }, { 55, 10, -1 }, { 2077, 10, -3 }, { 16548, 10, -4 }, { 135, 10, -1 }, { 131538, 10, -4 }, { 85, 10, -1 }, { 165, 10, -1 }, { 175, 10, -1 }, { 85384, 10, -4 }, { 114135, 10, -4 }, { 68824, 10, -4 }, { 155, 10, -1 }, { 79196, 10, -4 }, { 781, 10, -2 }, { 85, 10, -1 }, { 20769, 10, -4 }, { 117692, 10, -4 }, { 122962, 10, -4 }, { 133168, 10, -4 }, { 133508, 10, -4 }, { 130844, 10, -4 }, { 675, 10, -2 }, { 73125, 10, -4 }, { 9, 10, 0 }, { 58436, 10, -4 }, { 68686, 10, -4 }, { 44713, 10, -4 }, { 75195, 10, -4 }, { 114, 10, -1 }, { 145, 10, -1 }, { 35898, 10, -4 }, { 67588, 10, -4 }, { 120744, 10, -4 }, { 94961, 10, -4 }, { 75076, 10, -4 }, { 45415, 10, -4 }, { 3707, 10, -3 }, { 48662, 10, -4 }, { 148094, 10, -4 }, { 119374, 10, -4 }, { 34615, 10, -4 }, { 48462, 10, -4 }, { 62308, 10, -4 }, { 98983, 10, -4 }, { 70996, 10, -4 }, { 176118, 10, -4 }, { 189152, 10, -4 }, { 75, 10, -1 }, { 8378, 10, -3 }, { 82847, 10, -4 }, { 1125, 10, -2 }, { 1125, 10, -2 }, { 114475, 10, -4 }, { 83514, 10, -4 }, { 176194, 10, -4 }, { 188856, 10, -4 }, { 18, 10, -1 }, { 105, 10, -1 }, { 9, 10, 0 }, { 142941, 10, -4 }, { 125, 10, -1 }, { 148351, 10, -4 }, { 142469, 10, -4 }, { 76154, 10, -4 }, { 9, 10, 0 }, { 162, 10, -1 }, { 103846, 10, -4 }, { 54, 10, -1 }, { 9, 10, 0 }, { 126, 10, -1 }, { 9, 10, 0 }, { 100588, 10, -4 }, { 111176, 10, -4 }, { 125, 10, -1 }, { 135, 10, -1 } }, y { { 0, 10, 0 }, { -235, 10, -2 }, { -338, 10, -1 }, { -358, 10, -1 }, { -238, 10, -1 }, { -218, 10, -1 }, { -138, 10, -1 }, { -815, 10, -2 }, { -2, 10, 1 }, { -3035, 10, -2 }, { -2435, 10, -2 }, { -1035, 10, -2 }, { -258, 10, -1 }, { -3635, 10, -2 }, { -3235, 10, -2 }, { -16, 10, 0 }, { -1835, 10, -2 }, { -38, 10, 0 }, { -98, 10, -1 }, { -1235, 10, -2 }, { -418, 10, -1 }, { -4235, 10, -2 }, { -34, 10, 0 }, { -42, 10, 0 }, { -1615, 10, -2 }, { -2215, 10, -2 }, { -4235, 10, -2 }, { -458, 10, -1 }, { -34, 10, 0 }, { -2615, 10, -2 }, { -3215, 10, -2 }, { -4835, 10, -2 }, { -398, 10, -1 }, { -22, 10, 0 }, { -28, 10, 0 }, { -378, 10, -1 }, { -4435, 10, -2 }, { -5235, 10, -2 }, { -5215, 10, -2 }, { -2815, 10, -2 }, { -458, 10, -1 }, { -5235, 10, -2 }, { -4, 10, 1 }, { -3415, 10, -2 }, { -42, 10, 0 }, { -78, 10, -1 }, { -14, 10, 0 }, { -2635, 10, -2 }, { -615, 10, -2 }, { -2035, 10, -2 }, { -2035, 10, -2 }, { -1235, 10, -2 }, { -26, 10, 0 }, { -3235, 10, -2 }, { -258, 10, -1 }, { -3215, 10, -2 }, { -1435, 10, -2 }, { -835, 10, -2 }, { -3835, 10, -2 }, { -1, 10, 1 }, { -1815, 10, -2 }, { -298, 10, -1 }, { -158, 10, -1 }, { -4435, 10, -2 }, { -3615, 10, -2 }, { -2415, 10, -2 }, { -4235, 10, -2 }, { -3035, 10, -2 }, { -4215, 10, -2 }, { -318, 10, -1 }, { -4415, 10, -2 }, { -2235, 10, -2 }, { -38, 10, 0 }, { -4215, 10, -2 }, { -46, 10, 0 }, { -4635, 10, -2 }, { -4215, 10, -2 }, { -278, 10, -1 }, { -478, 10, -1 }, { -4035, 10, -2 }, { -32, 10, 0 }, { -338, 10, -1 }, { -4615, 10, -2 }, { -458, 10, -1 }, { -518, 10, -1 }, { -52, 10, 0 }, { -3615, 10, -2 }, { -358, 10, -1 }, { -4235, 10, -2 }, { -98, 10, -1 }, { -12, 10, 0 }, { -118, 10, -1 }, { -1, 10, 1 }, { -1235, 10, -2 }, { -58, 10, -1 }, { -415, 10, -2 }, { -1615, 10, -2 }, { -2415, 10, -2 }, { -2615, 10, -2 }, { -178, 10, -1 }, { -278, 10, -1 }, { -2835, 10, -2 }, { -215, 10, -2 }, { -18, 10, 0 }, { -198, 10, -1 }, { -2235, 10, -2 }, { -2415, 10, -2 }, { -2815, 10, -2 }, { -2235, 10, -2 }, { -8, 10, 0 }, { -1015, 10, -2 }, { -22, 10, 0 }, { -3015, 10, -2 }, { -1215, 10, -2 }, { -26, 10, 0 }, { -238, 10, -1 }, { -2635, 10, -2 }, { -2435, 10, -2 }, { -3215, 10, -2 }, { -2815, 10, -2 }, { -1435, 10, -2 }, { -1415, 10, -2 }, { -3015, 10, -2 }, { -2835, 10, -2 }, { -1815, 10, -2 }, { -32, 10, 0 }, { -3435, 10, -2 }, { -298, 10, -1 }, { -138, 10, -1 }, { -435, 10, -2 }, { -3615, 10, -2 }, { -635, 10, -2 }, { -34, 10, 0 }, { -1635, 10, -2 }, { -3415, 10, -2 }, { -338, 10, -1 }, { -1635, 10, -2 }, { -3635, 10, -2 }, { -3815, 10, -2 }, { -1215, 10, -2 }, { -36, 10, 0 }, { -3435, 10, -2 }, { -815, 10, -2 }, { -1035, 10, -2 }, { -118, 10, -1 }, { -3635, 10, -2 }, { -14, 10, 0 }, { -3835, 10, -2 }, { -1415, 10, -2 }, { -4035, 10, -2 }, { -358, 10, -1 }, { -32, 10, 0 }, { -3835, 10, -2 }, { -398, 10, -1 }, { -158, 10, -1 }, { -4215, 10, -2 }, { -3435, 10, -2 }, { -1435, 10, -2 }, { -16, 10, 0 }, { -2035, 10, -2 }, { -4, 10, 1 }, { -218, 10, -1 }, { -4035, 10, -2 }, { -28, 10, 0 }, { -4415, 10, -2 }, { -178, 10, -1 }, { -18, 10, 0 }, { -3215, 10, -2 }, { -26, 10, 0 }, { -238, 10, -1 }, { -3, 10, 1 }, { -4635, 10, -2 }, { -2015, 10, -2 }, { -46, 10, 0 }, { -378, 10, -1 }, { -3415, 10, -2 }, { -2835, 10, -2 }, { -198, 10, -1 }, { -26, 10, 0 }, { -4, 10, 1 }, { -358, 10, -1 }, { -4015, 10, -2 }, { -4835, 10, -2 }, { -36, 10, 0 }, { -418, 10, -1 }, { -24, 10, 0 }, { -4435, 10, -2 }, { -418, 10, -1 }, { -42, 10, 0 }, { -3815, 10, -2 }, { -2635, 10, -2 }, { -438, 10, -1 }, { -44, 10, 0 }, { -4035, 10, -2 }, { -2835, 10, -2 }, { -5035, 10, -2 }, { -2615, 10, -2 }, { -44, 10, 0 }, { -4615, 10, -2 }, { -3015, 10, -2 }, { -46, 10, 0 }, { -4635, 10, -2 }, { -4215, 10, -2 }, { -298, 10, -1 }, { -48, 10, 0 }, { -4835, 10, -2 }, { -5, 10, 1 }, { -438, 10, -1 }, { -36, 10, 0 }, { -38, 10, 0 }, { -3235, 10, -2 }, { -5015, 10, -2 }, { -3835, 10, -2 }, { -34, 10, 0 }, { -4015, 10, -2 }, { -1215, 10, -2 }, { -111382, 10, -4 }, { -136469, 10, -4 }, { -13492, 10, -3 }, { -115864, 10, -4 }, { -93096, 10, -4 }, { -97953, 10, -4 }, { -6, 10, 0 }, { -1835, 10, -2 }, { -158, 10, -1 }, { -258, 10, -1 }, { -253623, 10, -4 }, { -274589, 10, -4 }, { -162253, 10, -4 }, { -181235, 10, -4 }, { -293805, 10, -4 }, { -269518, 10, -4 }, { -284985, 10, -4 }, { -300272, 10, -4 }, { -24013, 10, -4 }, { -5265, 10, -4 }, { -835, 10, -2 }, { -190628, 10, -4 }, { -196107, 10, -4 }, { -24, 10, 0 }, { -2615, 10, -2 }, { -2215, 10, -2 }, { -118, 10, -1 }, { -230344, 10, -4 }, { -219275, 10, -4 }, { -318, 10, -1 }, { -121537, 10, -4 }, { -249129, 10, -4 }, { -272158, 10, -4 }, { -262058, 10, -4 }, { -280418, 10, -4 }, { -264942, 10, -4 }, { -2215, 10, -2 }, { -257872, 10, -4 }, { -236246, 10, -4 }, { -313465, 10, -4 }, { -319372, 10, -4 }, { -3, 10, 1 }, { -14, 10, 0 }, { -278, 10, -1 }, { -3415, 10, -2 }, { -158145, 10, -4 }, { -152092, 10, -4 }, { -128855, 10, -4 }, { -157367, 10, -4 }, { -147545, 10, -4 }, { -125633, 10, -4 }, { -28774, 10, -3 }, { -308945, 10, -4 }, { -2947, 10, -2 }, { -296261, 10, -4 }, { -2723, 10, -2 }, { -192719, 10, -4 }, { -168577, 10, -4 }, { -315087, 10, -4 }, { -58526, 10, -4 }, { -39427, 10, -4 }, { -278, 10, -1 }, { -28, 10, 0 }, { -378, 10, -1 }, { -78, 10, -1 }, { -3615, 10, -2 }, { -3435, 10, -2 }, { -343103, 10, -4 }, { -337715, 10, -4 }, { -358052, 10, -4 }, { -345285, 10, -4 }, { -354194, 10, -4 }, { -332897, 10, -4 }, { -17638, 10, -3 }, { -150575, 10, -4 }, { -35771, 10, -3 }, { -359387, 10, -4 }, { -377939, 10, -4 }, { -396664, 10, -4 }, { -138, 10, -1 }, { -1615, 10, -2 }, { -1015, 10, -2 }, { -3615, 10, -2 }, { -4015, 10, -2 }, { -1415, 10, -2 }, { -354374, 10, -4 }, { -3635, 10, -2 }, { -1635, 10, -2 }, { -12, 10, 0 }, { -390535, 10, -4 }, { -386628, 10, -4 }, { -2015, 10, -2 }, { -139772, 10, -4 }, { -158391, 10, -4 }, { -143228, 10, -4 }, { -374496, 10, -4 }, { -350187, 10, -4 }, { -390837, 10, -4 }, { -385034, 10, -4 }, { -146268, 10, -4 }, { -167829, 10, -4 }, { -438, 10, -1 }, { -36, 10, 0 }, { -163941, 10, -4 }, { -176516, 10, -4 }, { -156059, 10, -4 }, { -3235, 10, -2 }, { -409652, 10, -4 }, { -399177, 10, -4 }, { -24, 10, 0 }, { -3035, 10, -2 }, { -1835, 10, -2 }, { -437578, 10, -4 }, { -456667, 10, -4 }, { -185026, 10, -4 }, { -193457, 10, -4 }, { -170974, 10, -4 }, { -4615, 10, -2 }, { -2, 10, 1 }, { -38, 10, 0 }, { -253024, 10, -4 }, { -258174, 10, -4 }, { -224571, 10, -4 }, { -246423, 10, -4 }, { -2635, 10, -2 }, { -44, 10, 0 }, { -4415, 10, -2 }, { -187249, 10, -4 }, { -21186, 10, -3 }, { -318, 10, -1 }, { -4815, 10, -2 }, { -3635, 10, -2 }, { -4435, 10, -2 }, { -4415, 10, -2 }, { -286995, 10, -4 }, { -271624, 10, -4 }, { -338, 10, -1 }, { -42, 10, 0 }, { -367316, 10, -4 }, { -347198, 10, -4 }, { -4235, 10, -2 }, { -4815, 10, -2 }, { -4635, 10, -2 }, { -499641, 10, -4 }, { -476515, 10, -4 }, { -4055, 10, -2 }, { -427376, 10, -4 }, { -2435, 10, -2 }, { -258, 10, -1 }, { -398, 10, -1 }, { -416267, 10, -4 }, { -435762, 10, -4 }, { -371232, 10, -4 }, { -382325, 10, -4 }, { -2815, 10, -2 }, { -438, 10, -1 }, { -255049, 10, -4 }, { -262757, 10, -4 }, { -431641, 10, -4 }, { -451694, 10, -4 }, { -414692, 10, -4 }, { -401783, 10, -4 }, { -282205, 10, -4 }, { -299618, 10, -4 }, { -457731, 10, -4 }, { -473346, 10, -4 }, { -478, 10, -1 }, { -48, 10, 0 }, { -4835, 10, -2 }, { -297423, 10, -4 }, { -313988, 10, -4 }, { -458233, 10, -4 }, { -458033, 10, -4 }, { -44, 10, 0 }, { -408755, 10, -4 }, { -433358, 10, -4 }, { -3, 10, 1 }, { -498, 10, -1 }, { -297616, 10, -4 }, { -307627, 10, -4 }, { -480733, 10, -4 }, { -489771, 10, -4 }, { -5435, 10, -2 }, { -418, 10, -1 }, { -3435, 10, -2 }, { -3815, 10, -2 }, { -3635, 10, -2 }, { -38919, 10, -3 }, { -369863, 10, -4 }, { -4815, 10, -2 }, { -478, 10, -1 }, { -5435, 10, -2 }, { -48, 10, 0 }, { -5415, 10, -2 }, { -538, 10, -1 }, { -54, 10, 0 }, { -3835, 10, -2 }, { -3815, 10, -2 }, { -378, 10, -1 }, { -4435, 10, -2 }, { -4415, 10, -2 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up }, aid1 { 90, 96, 97, 98, 106, 107, 111, 113, 120, 131, 132, 133, 140, 142, 145, 147, 156, 157, 162, 164, 167, 174, 176, 180, 182, 186, 193, 193, 201, 202, 205, 206, 209 }, aid2 { 91, 103, 100, 226, 116, 117, 114, 119, 123, 139, 130, 138, 149, 146, 158, 159, 165, 151, 170, 169, 173, 183, 181, 185, 189, 191, 201, 202, 205, 206, 207, 207, 213 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.10" }, 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 { 732, 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 50 }, { 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 47 }, { 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 44 }, { 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/C126H202N44O39S6/c1-10-60(7)96-119(206)158-71(40-58 (3)4)108(195)151-66(31-32-86(128)174)98(185)65(20-14-34-138-123(130)131)100(18 7)161-79-53-211-212-54-80-114(201)152-67(22-15-35-139-124(132)133)101(188)142- 46-90(178)149-73(42-87(129)175)102(189)143-47-89(177)148-72(41-63-27-29-64(173 )30-28-63)109(196)162-78-52-210-214-56-82(164-111(198)75(44-94(183)184)157-112 (199)77(51-172)159-110(197)74(43-93(181)182)156-106(193)70(24-17-37-141-126(13 6)137)153-105(192)69(154-113(79)200)23-16-36-140-125(134)135)121(208)169-38-18 -25-84(169)116(203)146-45-88(176)147-62(9)99(186)160-81(115(202)168-97(61(8)11 -2)120(207)163-80)55-213-215-57-83(122(209)170-39-19-26-85(170)117(204)155-68( 107(194)167-96)21-12-13-33-127)165-118(205)95(59(5)6)166-92(180)49-144-103(190 )76(50-171)150-91(179)48-145-104(78)191/h27-30,58-62,65-85,95-97,171-173H,10-2 6,31-57,127H2,1-9H3,(H2,128,174)(H2,129,175)(H,142,188)(H,143,189)(H,144,190)( H,145,191)(H,146,203)(H,147,176)(H,148,177)(H,149,178)(H,150,179)(H,151,195)(H ,152,201)(H,153,192)(H,154,200)(H,155,204)(H,156,193)(H,157,199)(H,158,206)(H, 159,197)(H,160,186)(H,161,187)(H,162,196)(H,163,207)(H,164,198)(H,165,205)(H,1 66,180)(H,167,194)(H,168,202)(H,181,182)(H,183,184)(H4,130,131,138)(H4,132,133 ,139)(H4,134,135,140)(H4,136,137,141)/t60-,61-,62-,65-,66-,67-,68-,69-,70-,71- ,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,95-,96-,97-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "IZSYEWANAPDMBE-QLFKLSCLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -143, 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 { 3148353364, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C126H202N44O39S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 314961348, 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)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC (=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C( =O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCCN)C(C)C)CO)NC(=O)C(NC(=O)CNC(=O)C( NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCC NC(=N)N)CCCNC(=N)N" }, { 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]2CSSC[C@H]3C(=O)N[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]4CSSC[C@@H](C(=O)NCC(=O)N[C@H ](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O )[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N [C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)[C@@H](C)CC)CCCCN)C(C)C)C O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O) N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N" }, { 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 { 149, 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 { 3147350009, 10, -6 } } }, count { heavy-atom 215, atom-chiral 27, atom-chiral-def 27, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }