PC-Compound ::= { id { id cid 46882324 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 25, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 38, 39, 40, 41, 41, 42, 43, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 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, 84, 84, 85, 85, 85, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 93, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100, 100, 101, 101, 103, 103, 103, 104, 105, 105, 105, 107, 107, 107, 108, 108, 109, 109, 109, 110, 110, 110, 112, 113, 113, 114, 114, 114, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 120, 120, 120, 121, 121, 121, 122, 124, 124, 125, 125, 125, 127, 127, 127, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 135, 135, 135, 136, 139, 139, 139, 140, 140, 140, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 146, 146, 146, 149, 149, 149, 150, 150, 151, 151, 152, 152, 152, 153, 153, 155, 155, 155, 156, 156, 158, 158, 158, 159, 159, 161, 162, 162, 162, 163, 163, 163, 164, 164, 165, 165, 167, 168, 169, 169, 170, 170, 170, 171, 171, 172, 172, 174, 174, 174, 175, 175, 175, 176, 176, 176, 177, 177, 177, 180, 180, 180, 181, 181, 181, 183, 183, 183, 184, 184, 184, 185, 185, 185, 186, 186, 187, 187, 189, 189, 189, 190, 192, 192, 193, 193, 194, 194, 195, 195, 196, 196, 197, 197, 198, 198, 199, 199, 199, 202, 202, 202, 206, 206, 206 }, aid2 { 2, 101, 125, 4, 113, 144, 6, 165, 171, 92, 93, 102, 104, 106, 111, 112, 122, 123, 126, 134, 136, 137, 138, 147, 329, 145, 147, 148, 153, 335, 154, 159, 343, 157, 160, 161, 166, 167, 168, 173, 178, 179, 188, 381, 188, 190, 191, 200, 392, 203, 204, 208, 88, 91, 93, 92, 96, 219, 95, 99, 104, 94, 112, 232, 102, 105, 236, 106, 117, 241, 108, 122, 247, 111, 116, 251, 115, 265, 266, 119, 136, 268, 123, 127, 270, 126, 132, 279, 124, 145, 283, 128, 138, 285, 137, 140, 293, 141, 161, 307, 148, 158, 311, 151, 167, 317, 150, 168, 318, 154, 163, 319, 160, 164, 326, 156, 182, 331, 157, 337, 338, 166, 170, 339, 169, 179, 344, 175, 178, 351, 173, 183, 354, 172, 190, 356, 182, 367, 368, 182, 371, 187, 201, 376, 191, 199, 377, 192, 205, 378, 195, 203, 384, 196, 207, 385, 202, 204, 387, 201, 390, 391, 201, 393, 205, 394, 395, 205, 396, 207, 397, 398, 207, 399, 208, 400, 401, 89, 92, 209, 90, 210, 211, 91, 212, 213, 214, 215, 94, 101, 216, 97, 106, 217, 100, 102, 218, 98, 220, 221, 99, 222, 223, 224, 225, 103, 226, 227, 228, 229, 109, 230, 231, 108, 107, 111, 233, 110, 114, 234, 113, 235, 115, 237, 238, 120, 239, 240, 119, 242, 243, 244, 245, 246, 248, 249, 118, 123, 250, 126, 252, 253, 121, 254, 255, 256, 257, 258, 259, 260, 129, 130, 261, 124, 131, 262, 128, 263, 264, 133, 134, 267, 137, 269, 271, 272, 276, 273, 274, 275, 147, 277, 278, 138, 146, 280, 142, 281, 282, 135, 139, 148, 284, 141, 149, 286, 287, 143, 154, 288, 153, 289, 157, 290, 291, 152, 155, 292, 150, 294, 295, 151, 296, 297, 298, 156, 299, 300, 160, 301, 159, 302, 162, 303, 304, 305, 306, 308, 309, 310, 312, 313, 165, 166, 314, 315, 316, 164, 320, 321, 322, 171, 173, 323, 324, 325, 327, 328, 169, 172, 176, 330, 174, 178, 332, 333, 334, 177, 336, 181, 340, 341, 179, 180, 342, 188, 345, 346, 186, 347, 348, 184, 349, 350, 187, 352, 353, 185, 191, 355, 192, 357, 358, 189, 359, 360, 193, 194, 361, 362, 196, 363, 364, 195, 365, 366, 197, 369, 198, 370, 372, 373, 374, 375, 200, 379, 200, 380, 204, 382, 383, 203, 206, 386, 208, 388, 389 }, 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, single, single, double, single, single, double, double, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 88, above 45, top 89, bottom 92, below 209, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 48, top 101, bottom 93, below 216, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 47, top 97, bottom 106, below 217, parity clockwise, type tetrahedral }, tetrahedral { center 96, above 46, top 100, bottom 102, below 218, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 49, top 107, bottom 111, below 233, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 105, top 114, bottom 110, below 234, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 51, top 113, bottom 104, below 235, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 52, top 118, bottom 123, below 250, parity clockwise, type tetrahedral }, tetrahedral { center 124, above 57, top 131, bottom 122, below 262, parity counterclockwise, type tetrahedral }, tetrahedral { center 127, above 55, top 133, bottom 134, below 267, parity clockwise, type tetrahedral }, tetrahedral { center 128, above 58, top 125, bottom 137, below 269, parity clockwise, type tetrahedral }, tetrahedral { center 132, above 56, top 146, bottom 138, below 280, parity counterclockwise, type tetrahedral }, tetrahedral { center 135, above 134, top 148, bottom 139, below 284, parity counterclockwise, type tetrahedral }, tetrahedral { center 140, above 59, top 143, bottom 154, below 288, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 60, top 153, bottom 136, below 289, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 140, top 155, bottom 152, below 292, parity counterclockwise, type tetrahedral }, tetrahedral { center 150, above 63, top 144, bottom 160, below 301, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 62, top 159, bottom 145, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 61, top 165, bottom 166, below 314, parity clockwise, type tetrahedral }, tetrahedral { center 163, above 64, top 171, bottom 173, below 323, parity clockwise, type tetrahedral }, tetrahedral { center 169, above 69, top 176, bottom 167, below 330, parity counterclockwise, type tetrahedral }, tetrahedral { center 170, above 68, top 174, bottom 178, below 332, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 72, top 177, bottom 168, below 336, parity counterclockwise, type tetrahedral }, tetrahedral { center 175, above 70, top 180, bottom 179, below 342, parity counterclockwise, type tetrahedral }, tetrahedral { center 183, above 71, top 185, bottom 191, below 355, parity clockwise, type tetrahedral }, tetrahedral { center 202, above 80, top 206, bottom 203, below 386, 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 }, conformers { { x { { 225897, 10, -4 }, { 215935, 10, -4 }, { 226145, 10, -4 }, { 241295, 10, -4 }, { 162026, 10, -4 }, { 159438, 10, -4 }, { 27924, 10, -3 }, { 259238, 10, -4 }, { 28228, 10, -3 }, { 17754, 10, -3 }, { 145451, 10, -4 }, { 267542, 10, -4 }, { 278015, 10, -4 }, { 211053, 10, -4 }, { 238976, 10, -4 }, { 140438, 10, -4 }, { 204236, 10, -4 }, { 309186, 10, -4 }, { 18225, 10, -3 }, { 164168, 10, -4 }, { 228828, 10, -4 }, { 214652, 10, -4 }, { 215361, 10, -4 }, { 18225, 10, -3 }, { 319629, 10, -4 }, { 157592, 10, -4 }, { 221632, 10, -4 }, { 223699, 10, -4 }, { 288269, 10, -4 }, { 31303, 10, -3 }, { 186461, 10, -4 }, { 213961, 10, -4 }, { 34855, 10, -4 }, { 160828, 10, -4 }, { 199788, 10, -4 }, { 208988, 10, -4 }, { 228881, 10, -4 }, { 215427, 10, -4 }, { 50766, 10, -4 }, { 135533, 10, -4 }, { 26053, 10, -4 }, { 75666, 10, -4 }, { 10553, 10, -3 }, { 97735, 10, -4 }, { 259882, 10, -4 }, { 272432, 10, -4 }, { 171438, 10, -4 }, { 259027, 10, -4 }, { 269844, 10, -4 }, { 150293, 10, -4 }, { 199059, 10, -4 }, { 252811, 10, -4 }, { 316423, 10, -4 }, { 293029, 10, -4 }, { 225897, 10, -4 }, { 154615, 10, -4 }, { 203953, 10, -4 }, { 182969, 10, -4 }, { 179059, 10, -4 }, { 305072, 10, -4 }, { 179059, 10, -4 }, { 204674, 10, -4 }, { 41824, 10, -4 }, { 162026, 10, -4 }, { 291154, 10, -4 }, { 179106, 10, -4 }, { 206969, 10, -4 }, { 181955, 10, -4 }, { 201216, 10, -4 }, { 193615, 10, -4 }, { 14704, 10, -3 }, { 52469, 10, -4 }, { 163409, 10, -4 }, { 177597, 10, -4 }, { 22088, 10, -3 }, { 123268, 10, -4 }, { 223343, 10, -4 }, { 71827, 10, -4 }, { 147572, 10, -4 }, { 9677, 10, -3 }, { 228753, 10, -4 }, { 238177, 10, -4 }, { 240639, 10, -4 }, { 232785, 10, -4 }, { 130863, 10, -4 }, { 135268, 10, -4 }, { 8257, 10, -3 }, { 265617, 10, -4 }, { 275116, 10, -4 }, { 275281, 10, -4 }, { 265885, 10, -4 }, { 269844, 10, -4 }, { 252811, 10, -4 }, { 244619, 10, -4 }, { 161834, 10, -4 }, { 273303, 10, -4 }, { 169032, 10, -4 }, { 17866, 10, -3 }, { 179939, 10, -4 }, { 282963, 10, -4 }, { 235556, 10, -4 }, { 272432, 10, -4 }, { 290034, 10, -4 }, { 183144, 10, -4 }, { 265617, 10, -4 }, { 154696, 10, -4 }, { 272688, 10, -4 }, { 196509, 10, -4 }, { 299693, 10, -4 }, { 282348, 10, -4 }, { 259882, 10, -4 }, { 272221, 10, -4 }, { 211026, 10, -4 }, { 2701, 10, -2 }, { 306764, 10, -4 }, { 244619, 10, -4 }, { 148793, 10, -4 }, { 247207, 10, -4 }, { 283699, 10, -4 }, { 289419, 10, -4 }, { 256866, 10, -4 }, { 201152, 10, -4 }, { 235556, 10, -4 }, { 202784, 10, -4 }, { 205973, 10, -4 }, { 150252, 10, -4 }, { 215935, 10, -4 }, { 196314, 10, -4 }, { 259455, 10, -4 }, { 263938, 10, -4 }, { 212661, 10, -4 }, { 161717, 10, -4 }, { 218523, 10, -4 }, { 205973, 10, -4 }, { 196314, 10, -4 }, { 299856, 10, -4 }, { 18725, 10, -3 }, { 171289, 10, -4 }, { 190578, 10, -4 }, { 171988, 10, -4 }, { 303921, 10, -4 }, { 211452, 10, -4 }, { 162925, 10, -4 }, { 255901, 10, -4 }, { 204658, 10, -4 }, { 15223, 10, -3 }, { 21895, 10, -3 }, { 18725, 10, -3 }, { 194804, 10, -4 }, { 269411, 10, -4 }, { 204899, 10, -4 }, { 162053, 10, -4 }, { 313882, 10, -4 }, { 166252, 10, -4 }, { 154733, 10, -4 }, { 189068, 10, -4 }, { 21404, 10, -3 }, { 171988, 10, -4 }, { 214557, 10, -4 }, { 281312, 10, -4 }, { 303263, 10, -4 }, { 15299, 10, -3 }, { 159438, 10, -4 }, { 298565, 10, -4 }, { 166252, 10, -4 }, { 177187, 10, -4 }, { 203985, 10, -4 }, { 44265, 10, -4 }, { 202832, 10, -4 }, { 186285, 10, -4 }, { 158566, 10, -4 }, { 47835, 10, -4 }, { 153668, 10, -4 }, { 194675, 10, -4 }, { 196604, 10, -4 }, { 212708, 10, -4 }, { 38072, 10, -4 }, { 190174, 10, -4 }, { 199139, 10, -4 }, { 205517, 10, -4 }, { 203583, 10, -4 }, { 17337, 10, -3 }, { 139672, 10, -4 }, { 213901, 10, -4 }, { 142306, 10, -4 }, { 35068, 10, -4 }, { 211973, 10, -4 }, { 219005, 10, -4 }, { 151977, 10, -4 }, { 58083, 10, -4 }, { 1317, 10, -2 }, { 222813, 10, -4 }, { 25305, 10, -4 }, { 41825, 10, -4 }, { 64575, 10, -4 }, { 15461, 10, -3 }, { 223, 10, -2 }, { 3882, 10, -3 }, { 11453, 10, -3 }, { 29058, 10, -4 }, { 22927, 10, -3 }, { 88072, 10, -4 }, { 79708, 10, -4 }, { 105643, 10, -4 }, { 232256, 10, -4 }, { 82906, 10, -4 }, { 137901, 10, -4 }, { 87737, 10, -4 }, { 270493, 10, -4 }, { 281292, 10, -4 }, { 276311, 10, -4 }, { 276678, 10, -4 }, { 281435, 10, -4 }, { 260577, 10, -4 }, { 268513, 10, -4 }, { 240369, 10, -4 }, { 154753, 10, -4 }, { 279292, 10, -4 }, { 278538, 10, -4 }, { 171905, 10, -4 }, { 164036, 10, -4 }, { 184858, 10, -4 }, { 179757, 10, -4 }, { 182524, 10, -4 }, { 185901, 10, -4 }, { 288041, 10, -4 }, { 280342, 10, -4 }, { 234302, 10, -4 }, { 233435, 10, -4 }, { 284955, 10, -4 }, { 292654, 10, -4 }, { 261573, 10, -4 }, { 273828, 10, -4 }, { 2667, 10, -2 }, { 193199, 10, -4 }, { 27567, 10, -3 }, { 304772, 10, -4 }, { 297073, 10, -4 }, { 279727, 10, -4 }, { 287426, 10, -4 }, { 144212, 10, -4 }, { 206749, 10, -4 }, { 212288, 10, -4 }, { 276089, 10, -4 }, { 268496, 10, -4 }, { 264111, 10, -4 }, { 205164, 10, -4 }, { 301685, 10, -4 }, { 309384, 10, -4 }, { 249003, 10, -4 }, { 256796, 10, -4 }, { 143522, 10, -4 }, { 154993, 10, -4 }, { 246667, 10, -4 }, { 241031, 10, -4 }, { 289774, 10, -4 }, { 279197, 10, -4 }, { 293803, 10, -4 }, { 293803, 10, -4 }, { 285035, 10, -4 }, { 252482, 10, -4 }, { 20857, 10, -3 }, { 201851, 10, -4 }, { 207049, 10, -4 }, { 320807, 10, -4 }, { 318028, 10, -4 }, { 21433, 10, -3 }, { 298272, 10, -4 }, { 193406, 10, -4 }, { 226973, 10, -4 }, { 265443, 10, -4 }, { 261059, 10, -4 }, { 259553, 10, -4 }, { 268322, 10, -4 }, { 268322, 10, -4 }, { 253466, 10, -4 }, { 218086, 10, -4 }, { 210646, 10, -4 }, { 148877, 10, -4 }, { 157603, 10, -4 }, { 224142, 10, -4 }, { 222079, 10, -4 }, { 210138, 10, -4 }, { 195773, 10, -4 }, { 17948, 10, -3 }, { 185499, 10, -4 }, { 186194, 10, -4 }, { 167112, 10, -4 }, { 309544, 10, -4 }, { 205833, 10, -4 }, { 207896, 10, -4 }, { 163465, 10, -4 }, { 175074, 10, -4 }, { 254813, 10, -4 }, { 253604, 10, -4 }, { 154189, 10, -4 }, { 146348, 10, -4 }, { 15027, 10, -3 }, { 199883, 10, -4 }, { 199188, 10, -4 }, { 27403, 10, -3 }, { 210889, 10, -4 }, { 163658, 10, -4 }, { 16823, 10, -3 }, { 312269, 10, -4 }, { 319497, 10, -4 }, { 31127, 10, -3 }, { 158289, 10, -4 }, { 149654, 10, -4 }, { 151177, 10, -4 }, { 175074, 10, -4 }, { 194687, 10, -4 }, { 187463, 10, -4 }, { 165476, 10, -4 }, { 211933, 10, -4 }, { 219633, 10, -4 }, { 210871, 10, -4 }, { 3576, 10, -3 }, { 1562, 10, -2 }, { 15037, 10, -3 }, { 147371, 10, -4 }, { 15561, 10, -3 }, { 15134, 10, -3 }, { 302082, 10, -4 }, { 292883, 10, -4 }, { 296249, 10, -4 }, { 16331, 10, -3 }, { 171621, 10, -4 }, { 232727, 10, -4 }, { 208621, 10, -4 }, { 176486, 10, -4 }, { 192477, 10, -4 }, { 153289, 10, -4 }, { 164766, 10, -4 }, { 325804, 10, -4 }, { 43265, 10, -4 }, { 208574, 10, -4 }, { 20098, 10, -3 }, { 187782, 10, -4 }, { 19841, 10, -3 }, { 19045, 10, -3 }, { 202796, 10, -4 }, { 22762, 10, -3 }, { 207356, 10, -4 }, { 210686, 10, -4 }, { 218128, 10, -4 }, { 37801, 10, -4 }, { 31925, 10, -4 }, { 209748, 10, -4 }, { 201789, 10, -4 }, { 199631, 10, -4 }, { 199849, 10, -4 }, { 207808, 10, -4 }, { 150856, 10, -4 }, { 144077, 10, -4 }, { 47406, 10, -4 }, { 20967, 10, -3 }, { 217629, 10, -4 }, { 136132, 10, -4 }, { 141794, 10, -4 }, { 215707, 10, -4 }, { 207747, 10, -4 }, { 158151, 10, -4 }, { 152488, 10, -4 }, { 224623, 10, -4 }, { 228968, 10, -4 }, { 159852, 10, -4 }, { 160788, 10, -4 }, { 21115, 10, -4 }, { 47878, 10, -4 }, { 17404, 10, -3 }, { 58728, 10, -4 }, { 68502, 10, -4 }, { 15819, 10, -3 }, { 160217, 10, -4 }, { 221201, 10, -4 }, { 124853, 10, -4 }, { 218145, 10, -4 }, { 16247, 10, -4 }, { 4301, 10, -3 }, { 2311, 10, -2 }, { 111987, 10, -4 }, { 113766, 10, -4 }, { 68582, 10, -4 }, { 149205, 10, -4 }, { 87952, 10, -4 }, { 95867, 10, -4 }, { 78234, 10, -4 }, { 7808, 10, -3 }, { 233955, 10, -4 }, { 22323, 10, -3 }, { 2, 10, 0 }, { 243379, 10, -4 }, { 246165, 10, -4 }, { 240311, 10, -4 }, { 238311, 10, -4 }, { 132495, 10, -4 }, { 124867, 10, -4 }, { 129271, 10, -4 }, { 85566, 10, -4 }, { 76371, 10, -4 } }, y { { -493, 10, -3 }, { -5802, 10, -4 }, { -152384, 10, -4 }, { -151058, 10, -4 }, { 71188, 10, -4 }, { 61529, 10, -4 }, { 28526, 10, -4 }, { -4, 10, -3 }, { 63265, 10, -4 }, { -147244, 10, -4 }, { -107847, 10, -4 }, { 94871, 10, -4 }, { -2394, 10, -4 }, { -121378, 10, -4 }, { 114873, 10, -4 }, { -57284, 10, -4 }, { 117912, 10, -4 }, { -4252, 10, -3 }, { -6776, 10, -4 }, { -12354, 10, -4 }, { -111414, 10, -4 }, { -8053, 10, -3 }, { -122306, 10, -4 }, { 10991, 10, -3 }, { -53474, 10, -4 }, { 17883, 10, -4 }, { -62379, 10, -4 }, { 137913, 10, -4 }, { -137556, 10, -4 }, { -93186, 10, -4 }, { 79914, 10, -4 }, { -3953, 10, -3 }, { 55187, 10, -4 }, { 27847, 10, -4 }, { 41134, 10, -4 }, { 1174, 10, -4 }, { -22319, 10, -4 }, { -11411, 10, -4 }, { 29097, 10, -4 }, { 107, 10, -2 }, { 10101, 10, -4 }, { 1138, 10, -3 }, { 4898, 10, -4 }, { -25, 10, -4 }, { 14691, 10, -4 }, { 41605, 10, -4 }, { -129254, 10, -4 }, { -2981, 10, -4 }, { 71188, 10, -4 }, { -89478, 10, -4 }, { -13314, 10, -3 }, { 95514, 10, -4 }, { 45189, 10, -4 }, { -3253, 10, -3 }, { 108064, 10, -4 }, { -44639, 10, -4 }, { -93481, 10, -4 }, { -9635, 10, -4 }, { 762, 10, -3 }, { -75937, 10, -4 }, { 95514, 10, -4 }, { -53529, 10, -4 }, { 67131, 10, -4 }, { 31946, 10, -4 }, { -11878, 10, -3 }, { 13005, 10, -3 }, { 142396, 10, -4 }, { 63731, 10, -4 }, { -13719, 10, -4 }, { 2551, 10, -3 }, { 28888, 10, -4 }, { 4282, 10, -3 }, { 13737, 10, -3 }, { 147305, 10, -4 }, { 52921, 10, -4 }, { 17086, 10, -4 }, { 26128, 10, -4 }, { 24665, 10, -4 }, { -5047, 10, -4 }, { 15599, 10, -4 }, { 68349, 10, -4 }, { 53817, 10, -4 }, { 25212, 10, -4 }, { 40649, 10, -4 }, { -9608, 10, -4 }, { 7143, 10, -4 }, { -8393, 10, -4 }, { 22883, 10, -4 }, { 19952, 10, -4 }, { 10012, 10, -4 }, { 6768, 10, -4 }, { 31946, 10, -4 }, { 762, 10, -3 }, { 1884, 10, -4 }, { -117463, 10, -4 }, { 51567, 10, -4 }, { -110269, 10, -4 }, { -113565, 10, -4 }, { -12366, 10, -3 }, { 54155, 10, -4 }, { -2342, 10, -4 }, { 61529, 10, -4 }, { 47084, 10, -4 }, { -138962, 10, -4 }, { 80251, 10, -4 }, { -104035, 10, -4 }, { 87322, 10, -4 }, { -146219, 10, -4 }, { 49672, 10, -4 }, { 84734, 10, -4 }, { 88443, 10, -4 }, { -10544, 10, -4 }, { -15075, 10, -3 }, { 96982, 10, -4 }, { 42601, 10, -4 }, { 10125, 10, -3 }, { -74345, 10, -4 }, { 110909, 10, -4 }, { -2052, 10, -3 }, { 91805, 10, -4 }, { 113497, 10, -4 }, { -11998, 10, -3 }, { 105476, 10, -4 }, { -106755, 10, -4 }, { -493, 10, -3 }, { -59208, 10, -4 }, { 108935, 10, -4 }, { -2342, 10, -4 }, { 123156, 10, -4 }, { 106426, 10, -4 }, { -105197, 10, -4 }, { -31192, 10, -4 }, { 118595, 10, -4 }, { 108064, 10, -4 }, { 105476, 10, -4 }, { -46119, 10, -4 }, { 1884, 10, -4 }, { -19375, 10, -4 }, { 113667, 10, -4 }, { 14691, 10, -4 }, { -60773, 10, -4 }, { 125666, 10, -4 }, { 10465, 10, -4 }, { -146824, 10, -4 }, { -80175, 10, -4 }, { -28031, 10, -4 }, { -112972, 10, -4 }, { 10125, 10, -3 }, { 12273, 10, -3 }, { -139841, 10, -4 }, { -66852, 10, -4 }, { 503, 10, -4 }, { -61658, 10, -4 }, { 22883, 10, -4 }, { 16201, 10, -4 }, { 130922, 10, -4 }, { 135325, 10, -4 }, { 88443, 10, -4 }, { -69446, 10, -4 }, { -130373, 10, -4 }, { -91037, 10, -4 }, { -3723, 10, -4 }, { 41605, 10, -4 }, { -1055, 10, -2 }, { 80251, 10, -4 }, { 76174, 10, -4 }, { -40221, 10, -4 }, { 58572, 10, -4 }, { -26946, 10, -4 }, { 51129, 10, -4 }, { 51567, 10, -4 }, { 50419, 10, -4 }, { 34828, 10, -4 }, { 5657, 10, -3 }, { 12525, 10, -4 }, { -28516, 10, -4 }, { 48252, 10, -4 }, { 38384, 10, -4 }, { -557, 10, -4 }, { 1706, 10, -3 }, { 52025, 10, -4 }, { 138242, 10, -4 }, { 23894, 10, -4 }, { 11608, 10, -4 }, { 14247, 10, -4 }, { 38714, 10, -4 }, { 57466, 10, -4 }, { -20749, 10, -4 }, { 11704, 10, -4 }, { 35913, 10, -4 }, { 19936, 10, -4 }, { 16143, 10, -4 }, { 36548, 10, -4 }, { 31343, 10, -4 }, { 29825, 10, -4 }, { 2057, 10, -4 }, { 2701, 10, -3 }, { 21805, 10, -4 }, { 15397, 10, -4 }, { 19639, 10, -4 }, { 58362, 10, -4 }, { 17486, 10, -4 }, { 20527, 10, -4 }, { 14898, 10, -4 }, { 30663, 10, -4 }, { 8924, 10, -4 }, { -2504, 10, -4 }, { 169, 10, -4 }, { 29845, 10, -4 }, { 19402, 10, -4 }, { 26035, 10, -4 }, { 3971, 10, -4 }, { 10766, 10, -4 }, { 3564, 10, -4 }, { 1152, 10, -4 }, { 9245, 10, -4 }, { -122164, 10, -4 }, { 49962, 10, -4 }, { 40528, 10, -4 }, { -104775, 10, -4 }, { -106598, 10, -4 }, { -113725, 10, -4 }, { -107463, 10, -4 }, { -129296, 10, -4 }, { -121959, 10, -4 }, { 57711, 10, -4 }, { 59774, 10, -4 }, { -8414, 10, -4 }, { 3484, 10, -4 }, { 43528, 10, -4 }, { 41465, 10, -4 }, { 2673, 10, -4 }, { 82451, 10, -4 }, { 88927, 10, -4 }, { -154048, 10, -4 }, { 73309, 10, -4 }, { 53228, 10, -4 }, { 55291, 10, -4 }, { 79115, 10, -4 }, { 81178, 10, -4 }, { -90687, 10, -4 }, { -155239, 10, -4 }, { -14468, 10, -3 }, { 98586, 10, -4 }, { 10297, 10, -3 }, { 95377, 10, -4 }, { -13422, 10, -3 }, { 39045, 10, -4 }, { 36982, 10, -4 }, { 105634, 10, -4 }, { 100263, 10, -4 }, { -71079, 10, -4 }, { -74336, 10, -4 }, { 117085, 10, -4 }, { 111449, 10, -4 }, { -19277, 10, -4 }, { -24782, 10, -4 }, { 87421, 10, -4 }, { 96189, 10, -4 }, { 96189, 10, -4 }, { 117881, 10, -4 }, { -108981, 10, -4 }, { -9562, 10, -4 }, { 1176, 10, -4 }, { 40805, 10, -4 }, { 51178, 10, -4 }, { 114924, 10, -4 }, { -2922, 10, -3 }, { -10329, 10, -4 }, { 11417, 10, -3 }, { 121552, 10, -4 }, { 129145, 10, -4 }, { 102042, 10, -4 }, { 102042, 10, -4 }, { 11081, 10, -3 }, { 124761, 10, -4 }, { -102194, 10, -4 }, { -99333, 10, -4 }, { -42291, 10, -4 }, { -26554, 10, -4 }, { 115974, 10, -4 }, { 123673, 10, -4 }, { -93918, 10, -4 }, { 111652, 10, -4 }, { -451, 10, -3 }, { 117223, 10, -4 }, { 109283, 10, -4 }, { 7728, 10, -4 }, { -5816, 10, -3 }, { 128286, 10, -4 }, { 120587, 10, -4 }, { 16641, 10, -4 }, { 2871, 10, -4 }, { -152927, 10, -4 }, { -141065, 10, -4 }, { -22149, 10, -4 }, { -26072, 10, -4 }, { -33914, 10, -4 }, { 119174, 10, -4 }, { 127114, 10, -4 }, { -146976, 10, -4 }, { -65251, 10, -4 }, { -5486, 10, -4 }, { 1043, 10, -4 }, { -67645, 10, -4 }, { -64286, 10, -4 }, { -76072, 10, -4 }, { 21279, 10, -4 }, { 19757, 10, -4 }, { 11122, 10, -4 }, { 100263, 10, -4 }, { 133542, 10, -4 }, { 136911, 10, -4 }, { 93906, 10, -4 }, { -75063, 10, -4 }, { -73005, 10, -4 }, { -53316, 10, -4 }, { 65836, 10, -4 }, { 29825, 10, -4 }, { 1896, 10, -4 }, { -6343, 10, -4 }, { -9342, 10, -4 }, { 4419, 10, -3 }, { -110606, 10, -4 }, { -10302, 10, -3 }, { -122314, 10, -4 }, { 85708, 10, -4 }, { 77151, 10, -4 }, { -116234, 10, -4 }, { -24728, 10, -4 }, { 124431, 10, -4 }, { 5145, 10, -3 }, { 54822, 10, -4 }, { 51567, 10, -4 }, { -54023, 10, -4 }, { 46229, 10, -4 }, { 148385, 10, -4 }, { 140791, 10, -4 }, { 65848, 10, -4 }, { 6152, 10, -3 }, { 61107, 10, -4 }, { 12197, 10, -4 }, { -63987, 10, -4 }, { -1286, 10, -3 }, { -34377, 10, -4 }, { -31526, 10, -4 }, { 54446, 10, -4 }, { 4906, 10, -3 }, { 21591, 10, -4 }, { 22013, 10, -4 }, { 27007, 10, -4 }, { 47076, 10, -4 }, { 47488, 10, -4 }, { 24002, 10, -4 }, { 1953, 10, -3 }, { 39242, 10, -4 }, { 7076, 10, -4 }, { 6654, 10, -4 }, { 13678, 10, -4 }, { 8068, 10, -4 }, { 62416, 10, -4 }, { 62003, 10, -4 }, { 12273, 10, -4 }, { 17883, 10, -4 }, { 10212, 10, -4 }, { 16894, 10, -4 }, { 142449, 10, -4 }, { 131751, 10, -4 }, { 41118, 10, -4 }, { 32686, 10, -4 }, { 152384, 10, -4 }, { 27764, 10, -4 }, { 34623, 10, -4 }, { -3005, 10, -4 }, { 4703, 10, -4 }, { 46729, 10, -4 }, { 11092, 10, -4 }, { 29508, 10, -4 }, { 25667, 10, -4 }, { 17235, 10, -4 }, { -28109, 10, -4 }, { 9742, 10, -4 }, { 2155, 10, -3 }, { 19382, 10, -4 }, { -11028, 10, -4 }, { 11287, 10, -4 }, { 9465, 10, -4 }, { 13001, 10, -4 }, { 5032, 10, -4 }, { 71723, 10, -4 }, { 71167, 10, -4 }, { 8757, 10, -4 }, { 57191, 10, -4 }, { 28023, 10, -4 }, { 1902, 10, -3 }, { 4346, 10, -3 }, { -15589, 10, -4 }, { -8031, 10, -4 }, { 872, 10, -3 }, { -13821, 10, -4 }, { -8273, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up }, aid1 { 88, 94, 95, 96, 105, 107, 108, 116, 124, 127, 128, 132, 135, 140, 141, 143, 150, 151, 158, 163, 169, 170, 172, 175, 183, 186, 186, 193, 194, 197, 198, 202 }, aid2 { 209, 216, 217, 100, 233, 114, 235, 118, 131, 133, 269, 146, 139, 288, 153, 155, 301, 159, 314, 323, 176, 174, 177, 180, 185, 193, 194, 197, 198, 200, 200, 206 } } } } } }, 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 { 705, 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 49 }, { 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 46 }, { 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/C121H193N43O38S6/c1-8-57(5)92-114(199)154-68(38-56( 3)4)104(189)147-63(29-30-83(123)168)94(179)62(18-12-32-133-118(125)126)96(181) 157-76-51-204-205-52-77-110(195)148-64(20-13-33-134-119(127)128)97(182)137-44- 87(172)144-70(40-84(124)169)98(183)138-45-86(171)143-69(39-60-25-27-61(167)28- 26-60)105(190)158-75-50-203-208-55-80(160-107(192)72(42-91(177)178)153-108(193 )74(49-166)155-106(191)71(41-90(175)176)152-102(187)67(22-15-35-136-121(131)13 2)149-101(186)66(150-109(76)194)21-14-34-135-120(129)130)117(202)163-36-16-23- 81(163)112(197)141-43-85(170)142-59(7)95(180)156-78(111(196)162-93(58(6)9-2)11 5(200)159-77)53-206-207-54-79(146-89(174)47-139-99(184)73(48-165)145-88(173)46 -140-100(75)185)116(201)164-37-17-24-82(164)113(198)151-65(103(188)161-92)19-1 0-11-31-122/h25-28,56-59,62-82,92-93,165-167H,8-24,29-55,122H2,1-7H3,(H2,123,1 68)(H2,124,169)(H,137,182)(H,138,183)(H,139,184)(H,140,185)(H,141,197)(H,142,1 70)(H,143,171)(H,144,172)(H,145,173)(H,146,174)(H,147,189)(H,148,195)(H,149,18 6)(H,150,194)(H,151,198)(H,152,187)(H,153,193)(H,154,199)(H,155,191)(H,156,180 )(H,157,181)(H,158,190)(H,159,200)(H,160,192)(H,161,188)(H,162,196)(H,175,176) (H,177,178)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t5 7-,58-,59-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78- ,79-,80-,81-,82-,92-,93-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "MJQHXVMFRAQLJL-MKMUQUSSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -15, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 304928495, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C121H193N43O38S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 305048242, 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(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)CC CNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCCN)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)CCCNC(=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](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN 5C4=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)CO)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 { 146, 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 { 3048281595, 10, -6 } } }, count { heavy-atom 208, atom-chiral 26, atom-chiral-def 26, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }