PC-Compound ::= { id { id cid 44575206 }, 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 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42, 42, 43, 44, 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, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 86, 87, 87, 87, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 94, 94, 94, 96, 96, 96, 97, 97, 97, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 103, 103, 103, 104, 104, 104, 105, 105, 106, 106, 106, 107, 107, 109, 109, 109, 110, 110, 110, 111, 112, 112, 112, 113, 113, 114, 114, 114, 116, 116, 117, 117, 118, 119, 119, 120, 120, 120, 122, 122, 122, 123, 123, 123, 124, 124, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 132, 132, 133, 133, 134, 134, 134, 135, 135, 136, 137, 137, 138, 139, 139, 140, 140, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 147, 147, 148, 148, 148, 150, 150, 150, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 157, 157, 157, 160, 160, 160, 163, 163, 163, 165, 165, 165, 166, 166, 167, 167, 167, 169, 169, 169, 170, 170, 171, 171, 171, 172, 172, 172, 173, 173, 173, 174, 174, 174, 175, 176, 176, 177, 177, 178, 179, 179, 179, 180, 180, 181, 181, 181, 182, 182, 183, 183, 186, 186, 186, 187, 187, 189, 189, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 197, 197, 197, 198, 198, 199, 199, 200, 200, 200, 201, 202, 202, 204, 204, 204, 206, 206, 206, 208, 208, 209, 209, 209, 210, 210, 211, 211, 211, 212, 212 }, aid2 { 3, 107, 4, 113, 134, 143, 6, 146, 181, 88, 93, 95, 98, 102, 108, 111, 115, 118, 121, 131, 137, 318, 136, 141, 142, 149, 151, 156, 158, 159, 161, 162, 166, 365, 164, 170, 371, 168, 175, 178, 184, 392, 187, 398, 184, 185, 188, 195, 196, 203, 410, 201, 207, 210, 416, 82, 84, 88, 87, 91, 95, 86, 102, 233, 93, 101, 237, 94, 111, 241, 98, 106, 248, 105, 118, 259, 108, 112, 260, 115, 130, 273, 116, 131, 274, 119, 136, 277, 121, 127, 278, 135, 151, 304, 142, 148, 310, 139, 158, 313, 140, 156, 314, 141, 152, 315, 149, 153, 320, 150, 164, 327, 155, 161, 329, 147, 175, 330, 157, 178, 341, 162, 174, 342, 168, 171, 350, 159, 352, 353, 182, 185, 368, 176, 205, 372, 180, 201, 381, 183, 196, 383, 188, 194, 384, 195, 197, 390, 202, 207, 399, 205, 408, 409, 205, 411, 208, 412, 413, 212, 417, 418, 83, 93, 213, 85, 214, 215, 85, 216, 217, 218, 219, 88, 90, 220, 89, 98, 221, 92, 222, 223, 97, 99, 224, 92, 225, 226, 227, 228, 95, 96, 229, 100, 103, 230, 104, 231, 232, 234, 235, 236, 109, 238, 239, 107, 108, 240, 105, 242, 243, 244, 245, 246, 247, 110, 249, 113, 115, 250, 251, 252, 253, 254, 255, 117, 256, 257, 116, 114, 121, 258, 261, 262, 120, 123, 263, 264, 265, 124, 125, 119, 122, 266, 126, 267, 268, 128, 129, 269, 270, 271, 272, 132, 275, 133, 276, 279, 280, 281, 137, 141, 282, 284, 285, 286, 283, 287, 288, 142, 289, 290, 135, 138, 291, 138, 292, 139, 293, 294, 144, 295, 140, 145, 296, 297, 149, 298, 146, 299, 147, 300, 301, 159, 302, 303, 305, 306, 307, 308, 309, 162, 311, 154, 161, 312, 151, 160, 316, 166, 168, 317, 164, 165, 319, 169, 321, 322, 156, 170, 323, 158, 163, 324, 167, 325, 326, 172, 173, 328, 177, 331, 332, 333, 334, 176, 335, 336, 184, 337, 338, 339, 340, 179, 188, 343, 344, 345, 346, 347, 348, 349, 185, 187, 351, 183, 354, 355, 189, 190, 180, 191, 192, 356, 186, 357, 182, 358, 359, 195, 360, 361, 362, 193, 363, 364, 366, 367, 198, 369, 199, 370, 375, 376, 377, 373, 374, 378, 200, 379, 380, 196, 206, 382, 204, 207, 385, 203, 386, 203, 387, 208, 388, 389, 202, 210, 391, 209, 393, 394, 395, 396, 397, 400, 401, 211, 402, 403, 404, 405, 212, 406, 407, 414, 415 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, single, single, double, single, single, double, double, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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, double, 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, 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 } }, stereo { tetrahedral { center 82, above 46, top 83, bottom 93, below 213, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 48, top 90, bottom 88, below 220, parity counterclockwise, type tetrahedral }, tetrahedral { center 87, above 47, top 89, bottom 98, below 221, parity clockwise, type tetrahedral }, tetrahedral { center 90, above 86, top 97, bottom 99, below 224, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 50, top 96, bottom 95, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 94, top 103, bottom 100, below 230, parity counterclockwise, type tetrahedral }, tetrahedral { center 101, above 49, top 107, bottom 108, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 52, top 110, bottom 102, below 249, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 51, top 113, bottom 115, below 250, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 53, top 114, bottom 121, below 258, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 112, top 123, bottom 120, below 263, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 56, top 122, bottom 118, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 127, above 57, top 137, bottom 141, below 282, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 58, top 144, bottom 131, below 295, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 18, top 127, bottom 145, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 60, top 134, bottom 149, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 61, top 146, bottom 136, below 299, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 66, top 143, bottom 162, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 59, top 154, bottom 161, below 312, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 64, top 160, bottom 151, below 316, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 62, top 166, bottom 168, below 317, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 63, top 165, bottom 164, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 155, above 65, top 170, bottom 156, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 67, top 163, bottom 158, below 324, parity counterclockwise, type tetrahedral }, tetrahedral { center 171, above 69, top 179, bottom 188, below 343, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 68, top 187, bottom 185, below 351, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 73, top 186, bottom 178, below 357, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 71, top 181, bottom 195, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 194, above 75, top 206, bottom 196, below 382, parity counterclockwise, type tetrahedral }, tetrahedral { center 197, above 76, top 204, bottom 207, below 385, parity clockwise, type tetrahedral }, tetrahedral { center 202, above 77, top 210, bottom 201, below 391, 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 }, conformers { { x { { 93858, 10, -4 }, { 319826, 10, -4 }, { 84455, 10, -4 }, { 322628, 10, -4 }, { 265441, 10, -4 }, { 265092, 10, -4 }, { 161421, 10, -4 }, { 129987, 10, -4 }, { 255193, 10, -4 }, { 294078, 10, -4 }, { 193492, 10, -4 }, { 118318, 10, -4 }, { 201053, 10, -4 }, { 293511, 10, -4 }, { 225848, 10, -4 }, { 147814, 10, -4 }, { 14579, 10, -3 }, { 162104, 10, -4 }, { 258135, 10, -4 }, { 178318, 10, -4 }, { 279402, 10, -4 }, { 55014, 10, -4 }, { 98335, 10, -4 }, { 260458, 10, -4 }, { 66149, 10, -4 }, { 117405, 10, -4 }, { 272513, 10, -4 }, { 326554, 10, -4 }, { 193698, 10, -4 }, { 66354, 10, -4 }, { 254883, 10, -4 }, { 209494, 10, -4 }, { 303628, 10, -4 }, { 97958, 10, -4 }, { 263293, 10, -4 }, { 313608, 10, -4 }, { 254917, 10, -4 }, { 299124, 10, -4 }, { 241001, 10, -4 }, { 254726, 10, -4 }, { 270751, 10, -4 }, { 23938, 10, -4 }, { 145303, 10, -4 }, { 200534, 10, -4 }, { 157401, 10, -4 }, { 153076, 10, -4 }, { 265885, 10, -4 }, { 183942, 10, -4 }, { 122937, 10, -4 }, { 217836, 10, -4 }, { 29812, 10, -3 }, { 215198, 10, -4 }, { 131724, 10, -4 }, { 297388, 10, -4 }, { 165953, 10, -4 }, { 246501, 10, -4 }, { 160602, 10, -4 }, { 118619, 10, -4 }, { 284724, 10, -4 }, { 6962, 10, -3 }, { 268663, 10, -4 }, { 190346, 10, -4 }, { 6622, 10, -3 }, { 83482, 10, -4 }, { 275114, 10, -4 }, { 311406, 10, -4 }, { 93135, 10, -4 }, { 310611, 10, -4 }, { 220631, 10, -4 }, { 127815, 10, -4 }, { 279303, 10, -4 }, { 6173, 10, -3 }, { 132965, 10, -4 }, { 281495, 10, -4 }, { 251126, 10, -4 }, { 234229, 10, -4 }, { 182673, 10, -4 }, { 45877, 10, -4 }, { 59846, 10, -4 }, { 87724, 10, -4 }, { 231402, 10, -4 }, { 142932, 10, -4 }, { 142542, 10, -4 }, { 157929, 10, -4 }, { 15158, 10, -3 }, { 173593, 10, -4 }, { 273975, 10, -4 }, { 1633, 10, -2 }, { 282066, 10, -4 }, { 174668, 10, -4 }, { 268975, 10, -4 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-4 }, { -113476, 10, -4 }, { -116212, 10, -4 }, { -118982, 10, -4 }, { 5026, 10, -3 }, { -123002, 10, -4 }, { -130204, 10, -4 }, { 12222, 10, -4 }, { 15822, 10, -4 }, { 7827, 10, -4 }, { -73252, 10, -4 }, { -12238, 10, -3 }, { -107658, 10, -4 }, { -112674, 10, -4 }, { -131814, 10, -4 }, { -124613, 10, -4 }, { -129232, 10, -4 }, { -122182, 10, -4 }, { -138652, 10, -4 }, { -145853, 10, -4 }, { 119125, 10, -4 }, { 10845, 10, -3 }, { 52981, 10, -4 }, { 129366, 10, -4 }, { -124163, 10, -4 }, { -128011, 10, -4 }, { -147464, 10, -4 }, { -140262, 10, -4 }, { -135013, 10, -4 }, { -159388, 10, -4 }, { -158523, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-up }, aid1 { 82, 86, 87, 90, 94, 96, 101, 105, 106, 112, 114, 117, 117, 119, 124, 125, 127, 132, 133, 135, 137, 139, 140, 147, 148, 150, 152, 153, 155, 157, 171, 174, 177, 177, 180, 182, 189, 190, 194, 197, 198, 199, 202 }, aid2 { 213, 220, 221, 99, 229, 103, 240, 110, 250, 258, 123, 124, 125, 122, 132, 133, 282, 138, 138, 144, 18, 298, 299, 311, 154, 160, 166, 165, 170, 163, 179, 187, 189, 190, 186, 360, 198, 199, 206, 204, 203, 203, 210 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 701, 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 48 }, { 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 41 }, { 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 36 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07FFE00700000000000000000000000000162C00000306000 000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A02000 0988818E08888A763E82D93394700026F613989807BDDFA28E2000000000000000400000000000 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/C131H206N36O39S6/c1-15-65(10)100-127(203)165-103(69 (14)172)128(204)153-83(55-171)116(192)161-97(62(4)5)124(200)141-68(13)104(180) 138-49-94(176)143-85-57-208-207-56-84-106(182)140-50-93(175)142-76(39-40-96(17 8)179)109(185)151-81(53-169)114(190)155-88-60-211-209-58-86(154-115(191)82(54- 170)152-117(85)193)118(194)146-73(30-21-23-41-132)108(184)150-80(52-168)113(18 9)145-74(31-22-24-42-133)110(186)160-99(64(8)9)126(202)158-87(59-210-212-61-89 (121(197)163-100)157-123(199)91-34-27-45-167(91)130(206)102(67(12)17-3)164-112 (188)78(46-70-28-19-18-20-29-70)149-125(201)98(63(6)7)162-120(88)196)119(195)1 47-77(47-71-35-37-72(173)38-36-71)111(187)144-75(32-25-43-137-131(135)136)107( 183)148-79(48-92(134)174)105(181)139-51-95(177)159-101(66(11)16-2)129(205)166- 44-26-33-90(166)122(198)156-84/h18-20,28-29,35-38,62-69,73-91,97-103,168-173H, 15-17,21-27,30-34,39-61,132-133H2,1-14H3,(H2,134,174)(H,138,180)(H,139,181)(H, 140,182)(H,141,200)(H,142,175)(H,143,176)(H,144,187)(H,145,189)(H,146,194)(H,1 47,195)(H,148,183)(H,149,201)(H,150,184)(H,151,185)(H,152,193)(H,153,204)(H,15 4,191)(H,155,190)(H,156,198)(H,157,199)(H,158,202)(H,159,177)(H,160,186)(H,161 ,192)(H,162,196)(H,163,197)(H,164,188)(H,165,203)(H,178,179)(H4,135,136,137)/t 65-,66-,67+,68-,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87 -,88-,89-,90-,91-,97-,98-,99-,100-,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 "KNNKLNZUUUBNAO-KERYQHGTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -7, 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 { 3100360072, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C131H206N36O39S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 310164514, 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)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC 3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC( CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C )CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)CC(=O)N) CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)C )C(C)C)CO)C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C @H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CS SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@ H](C(=O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C )CC6=CC=CC=C6)[C@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H ](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C )CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)C)C(C)C)CO)[C@@H](C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 132, 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 { 3099356717, 10, -6 } } }, count { heavy-atom 212, atom-chiral 31, atom-chiral-def 31, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }