PC-Compound ::= { id { id cid 44592642 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449 }, element { s, s, s, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 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, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 93, 93, 93, 94, 94, 94, 97, 97, 97, 98, 98, 98, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 107, 108, 108, 108, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 114, 114, 116, 116, 117, 117, 117, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 125, 125, 126, 126, 126, 127, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 140, 140, 141, 141, 141, 142, 144, 145, 145, 145, 146, 146, 147, 147, 148, 148, 150, 150, 151, 151, 151, 152, 153, 153, 154, 154, 156, 156, 156, 157, 157, 157, 159, 159, 159, 162, 162, 162, 163, 164, 164, 165, 165, 165, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 172, 172, 173, 173, 173, 175, 176, 176, 176, 177, 177, 177, 178, 178, 178, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 184, 184, 185, 185, 185, 187, 188, 188, 189, 189, 189, 190, 190, 190, 191, 191, 193, 193, 193, 194, 194, 195, 195, 197, 197, 197, 198, 198, 198, 199, 199, 201, 201, 201, 203, 203, 203, 204, 204, 204, 205, 205, 205, 206, 206, 207, 207, 208, 208, 208, 209, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 214, 215, 215, 216, 216, 219, 219, 219, 220, 220, 220, 221, 221, 223, 223, 223, 225, 225 }, aid2 { 3, 114, 4, 116, 141, 145, 6, 154, 194, 95, 96, 99, 100, 106, 107, 115, 118, 124, 127, 128, 142, 143, 148, 345, 149, 152, 155, 158, 160, 161, 166, 386, 163, 172, 396, 170, 171, 174, 175, 179, 186, 413, 195, 423, 186, 187, 192, 196, 200, 202, 209, 218, 440, 217, 224, 85, 88, 95, 86, 91, 96, 93, 107, 248, 94, 106, 249, 99, 105, 256, 100, 108, 257, 109, 127, 275, 112, 124, 276, 115, 119, 278, 118, 131, 287, 125, 142, 300, 128, 138, 304, 132, 152, 316, 143, 151, 324, 146, 161, 330, 147, 163, 331, 149, 157, 332, 150, 175, 337, 155, 165, 341, 153, 170, 342, 158, 159, 343, 160, 176, 351, 169, 174, 359, 164, 187, 361, 171, 178, 362, 190, 192, 387, 193, 196, 390, 184, 200, 391, 179, 397, 398, 191, 209, 406, 202, 208, 412, 199, 222, 424, 210, 217, 429, 221, 438, 439, 222, 443, 444, 222, 445, 224, 446, 447, 225, 448, 449, 87, 99, 226, 90, 100, 227, 89, 228, 229, 89, 230, 231, 232, 233, 92, 234, 235, 92, 236, 237, 238, 239, 95, 97, 240, 96, 98, 241, 101, 103, 242, 102, 104, 243, 110, 244, 245, 111, 246, 247, 250, 251, 252, 253, 254, 255, 114, 115, 258, 109, 112, 116, 118, 259, 113, 260, 261, 262, 263, 264, 265, 266, 117, 267, 120, 121, 268, 269, 270, 271, 272, 123, 273, 274, 122, 128, 277, 279, 283, 284, 280, 281, 282, 126, 130, 285, 133, 134, 125, 129, 286, 135, 288, 289, 132, 136, 137, 290, 291, 292, 293, 143, 294, 295, 296, 297, 139, 298, 140, 299, 301, 302, 303, 308, 309, 310, 305, 306, 307, 148, 149, 311, 144, 312, 144, 313, 147, 314, 315, 146, 317, 150, 318, 319, 154, 320, 155, 321, 322, 323, 160, 325, 156, 158, 326, 153, 162, 327, 328, 329, 167, 333, 334, 166, 171, 335, 161, 172, 336, 179, 338, 339, 164, 168, 340, 173, 174, 344, 180, 346, 186, 347, 348, 181, 182, 349, 170, 177, 350, 352, 353, 188, 354, 355, 184, 192, 195, 356, 185, 357, 358, 183, 196, 360, 363, 364, 365, 366, 367, 368, 369, 370, 371, 189, 372, 373, 374, 375, 199, 376, 377, 191, 206, 207, 203, 204, 378, 194, 202, 379, 198, 380, 197, 200, 381, 382, 383, 384, 385, 201, 388, 389, 205, 392, 393, 394, 395, 212, 213, 399, 403, 404, 405, 400, 401, 402, 211, 407, 408, 215, 409, 216, 410, 214, 217, 411, 210, 220, 414, 221, 415, 416, 420, 421, 422, 417, 418, 419, 219, 425, 426, 218, 427, 218, 428, 223, 430, 431, 224, 432, 433, 434, 435, 225, 436, 437, 441, 442 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, single, single, double, double, double, double, double, single, single, single, single, double, double, 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, 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, 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, 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, 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, double, 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 } }, stereo { tetrahedral { center 85, above 47, top 87, bottom 99, below 226, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 48, top 90, bottom 100, below 227, parity clockwise, type tetrahedral }, tetrahedral { center 93, above 49, top 97, bottom 95, below 240, parity counterclockwise, type tetrahedral }, tetrahedral { center 94, above 50, top 98, bottom 96, below 241, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 93, top 103, bottom 101, below 242, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 94, top 104, bottom 102, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 51, top 114, bottom 115, below 258, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 52, top 116, bottom 118, below 259, parity clockwise, type tetrahedral }, tetrahedral { center 109, above 53, top 113, bottom 106, below 260, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 54, top 117, bottom 107, below 267, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 55, top 122, bottom 128, below 277, parity clockwise, type tetrahedral }, tetrahedral { center 122, above 119, top 130, bottom 126, below 285, parity counterclockwise, type tetrahedral }, tetrahedral { center 125, above 57, top 129, bottom 124, below 286, parity counterclockwise, type tetrahedral }, tetrahedral { center 138, above 58, top 148, bottom 149, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 146, above 61, top 154, bottom 142, below 320, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 62, top 141, bottom 155, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 64, top 145, bottom 160, below 325, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 60, top 156, bottom 158, below 326, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 66, top 162, bottom 152, below 327, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 63, top 166, bottom 171, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 67, top 172, bottom 161, below 336, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 70, top 168, bottom 163, below 340, parity counterclockwise, type tetrahedral }, tetrahedral { center 165, above 65, top 173, bottom 174, below 344, parity clockwise, type tetrahedral }, tetrahedral { center 166, above 27, top 157, bottom 180, below 346, parity clockwise, type tetrahedral }, tetrahedral { center 169, above 69, top 177, bottom 170, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 68, top 195, bottom 192, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 178, above 71, top 183, bottom 196, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 72, top 194, bottom 202, below 379, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 76, top 198, bottom 187, below 380, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 73, top 197, bottom 200, below 381, parity clockwise, type tetrahedral }, tetrahedral { center 208, above 77, top 214, bottom 217, below 411, parity clockwise, type tetrahedral }, tetrahedral { center 210, above 79, top 220, bottom 209, below 414, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449 }, conformers { { x { { 1, 10, 1 }, { 183333, 10, -4 }, { 5, 10, 0 }, { 1875, 10, -2 }, { 146154, 10, -4 }, { 35714, 10, -4 }, { 125, 10, -1 }, { 53846, 10, -4 }, { 1125, 10, -2 }, { 16667, 10, -4 }, { 64286, 10, -4 }, { 115385, 10, -4 }, { 157143, 10, -4 }, { 1, 10, 1 }, { 11875, 10, -3 }, { 63636, 10, -4 }, { 178571, 10, -4 }, { 1, 10, 1 }, { 83333, 10, -4 }, { 16875, 10, -3 }, { 18125, 10, -3 }, { 5625, 10, -3 }, { 625, 10, -2 }, { 130769, 10, -4 }, { 1, 10, 0 }, { 121429, 10, -4 }, { 147059, 10, -4 }, { 1, 10, 0 }, { 154545, 10, -4 }, { 69231, 10, -4 }, { 182353, 10, -4 }, { 91667, 10, -4 }, { 172727, 10, -4 }, { 85, 10, -1 }, { 116667, 10, -4 }, { 38462, 10, -4 }, { 15, 10, 0 }, { 8333, 10, -4 }, { 1, 10, 0 }, { 184211, 10, -4 }, { 176923, 10, -4 }, { 9091, 10, -4 }, { 7692, 10, -4 }, { 53846, 10, -4 }, { 5, 10, -1 }, { 25, 10, -1 }, { 9, 10, 0 }, { 69231, 10, -4 }, { 108333, 10, -4 }, { 78571, 10, -4 }, { 75, 10, -1 }, { 5, 10, 0 }, { 81818, 10, -4 }, { 115385, 10, -4 }, { 185714, 10, -4 }, { 83333, 10, -4 }, { 125, 10, -1 }, { 192857, 10, -4 }, { 6875, 10, -3 }, { 11, 10, 0 }, { 1, 10, 1 }, { 14286, 10, -4 }, { 19375, 10, -3 }, { 190909, 10, -4 }, { 875, 10, -2 }, { 84615, 10, -4 }, { 13, 10, 0 }, { 9091, 10, -4 }, { 108333, 10, -4 }, { 7143, 10, -4 }, { 194118, 10, -4 }, { 7692, 10, -4 }, { 194737, 10, -4 }, { 192308, 10, -4 }, { 95, 10, -1 }, { 625, 10, -3 }, { 5263, 10, -4 }, { 1, 10, 1 }, { 5882, 10, -4 }, { 4375, 10, -3 }, { 105, 10, -1 }, { 115, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 1375, 10, -2 }, { 5, 10, 0 }, { 11, 10, 0 }, { 92857, 10, -4 }, { 121429, 10, -4 }, { 125, 10, -2 }, { 7, 10, 0 }, { 875, 10, -2 }, { 141667, 10, -4 }, { 9, 10, 0 }, { 107143, 10, -4 }, { 63636, 10, -4 }, { 125, 10, -1 }, { 81818, 10, -4 }, { 1, 10, 1 }, { 375, 10, -2 }, { 13125, 10, -3 }, { 84615, 10, -4 }, { 14375, 10, -3 }, { 1, 10, 1 }, { 15, 10, 0 }, { 69231, 10, -4 }, { 10625, 10, -3 }, { 16667, 10, -4 }, { 63636, 10, -4 }, { 146154, 10, -4 }, { 9, 10, 0 }, { 130769, 10, -4 }, { 84615, 10, -4 }, { 15, 10, 0 }, { 125, 10, -1 }, { 183333, 10, -4 }, { 130769, 10, -4 }, { 25, 10, -1 }, { 1625, 10, -2 }, { 92857, 10, -4 }, { 107143, 10, -4 }, { 15, 10, 0 }, { 135294, 10, -4 }, { 111765, 10, -4 }, { 13125, 10, -3 }, { 135714, 10, -4 }, { 57895, 10, -4 }, { 17, 10, 0 }, { 135, 10, -1 }, { 15, 10, 0 }, { 116667, 10, -4 }, { 65, 10, -1 }, { 14375, 10, -3 }, { 15625, 10, -3 }, { 158333, 10, -4 }, { 142105, 10, -4 }, { 152632, 10, -4 }, { 175, 10, -1 }, { 155, 10, -1 }, { 165, 10, -1 }, { 5, 10, 0 }, { 121053, 10, -4 }, { 1125, 10, -2 }, { 163158, 10, -4 }, { 17, 10, 0 }, { 118182, 10, -4 }, { 25, 10, -1 }, { 158333, 10, -4 }, { 175, 10, -1 }, { 176923, 10, -4 }, { 146154, 10, -4 }, { 64706, 10, -4 }, { 69231, 10, -4 }, { 118182, 10, -4 }, { 42857, 10, -4 }, { 13, 10, 0 }, { 176923, 10, -4 }, { 118182, 10, -4 }, { 135714, 10, -4 }, { 7692, 10, -4 }, { 115385, 10, -4 }, { 76471, 10, -4 }, { 125, 10, -2 }, { 3, 10, 0 }, { 5, 10, 0 }, { 161538, 10, -4 }, { 1625, 10, -2 }, { 21429, 10, -4 }, { 75, 10, -1 }, { 6875, 10, -3 }, { 176923, 10, -4 }, { 15, 10, 0 }, { 5, 10, 0 }, { 64286, 10, -4 }, { 19, 10, 0 }, { 3, 10, 0 }, { 8125, 10, -3 }, { 18125, 10, -3 }, { 8125, 10, -3 }, { 158824, 10, -4 }, { 41667, 10, -4 }, { 58333, 10, -4 }, { 175, 10, -1 }, { 178571, 10, -4 }, { 1, 10, 1 }, { 15, 10, 0 }, { 8333, 10, -4 }, { 75, 10, -1 }, { 173684, 10, -4 }, { 27273, 10, -4 }, { 25, 10, -1 }, { 7143, 10, -4 }, { 172727, 10, -4 }, { 23077, 10, -4 }, { 27273, 10, -4 }, { 185, 10, -1 }, { 154545, 10, -4 }, { 1875, 10, -3 }, { 1, 10, 1 }, { 172727, 10, -4 }, { 161538, 10, -4 }, { 9091, 10, -4 }, { 136364, 10, -4 }, { 154545, 10, -4 }, { 38462, 10, -4 }, { 41667, 10, -4 }, { 58333, 10, -4 }, { 15, 10, -1 }, { 7692, 10, -4 }, { 23077, 10, -4 }, { 38462, 10, -4 }, { 15, 10, 0 }, { 164286, 10, -4 }, { 1579, 10, -3 }, { 4375, 10, -3 }, { 5625, 10, -3 }, { 625, 10, -3 }, { 53846, 10, -4 }, { 45454, 10, -4 }, { 17647, 10, -4 }, { 41176, 10, -4 }, { 9375, 10, -3 }, { 45454, 10, -4 }, { 3125, 10, -3 }, { 53846, 10, -4 }, { 13, 10, 0 }, { 625, 10, -2 }, { 101062, 10, -4 }, { 95897, 10, -4 }, { 76557, 10, -4 }, { 91846, 10, -4 }, { 121966, 10, -4 }, { 137232, 10, -4 }, { -666, 10, -4 }, { 7775, 10, -4 }, { 54183, 10, -4 }, { 61427, 10, -4 }, { 91868, 10, -4 }, { 101877, 10, -4 }, { 141667, 10, -4 }, { 1, 10, 1 }, { 15625, 10, -3 }, { 115385, 10, -4 }, { 115017, 10, -4 }, { 145962, 10, -4 }, { 69219, 10, -4 }, { 100635, 10, -4 }, { 11875, 10, -3 }, { 11, 10, 0 }, { 131832, 10, -4 }, { 154923, 10, -4 }, { 155668, 10, -4 }, { 89814, 10, -4 }, { 112772, 10, -4 }, { 110186, 10, -4 }, { 128571, 10, -4 }, { 5, 10, 0 }, { 175, 10, -1 }, { 75, 10, -1 }, { 1, 10, 1 }, { 132358, 10, -4 }, { 154903, 10, -4 }, { 15995, 10, -3 }, { 74132, 10, -4 }, { 93884, 10, -4 }, { 105868, 10, -4 }, { 146154, 10, -4 }, { 95662, 10, -4 }, { 166187, 10, -4 }, { 154369, 10, -4 }, { 183464, 10, -4 }, { 19967, 10, -3 }, { 11595, 10, -3 }, { 14696, 10, -3 }, { 81818, 10, -4 }, { 123529, 10, -4 }, { 19, 10, 0 }, { 1875, 10, -2 }, { 78243, 10, -4 }, { 96775, 10, -4 }, { 119768, 10, -4 }, { 117511, 10, -4 }, { 100157, 10, -4 }, { 107472, 10, -4 }, { 164286, 10, -4 }, { 145, 10, -1 }, { 125, 10, -1 }, { 122536, 10, -4 }, { 125465, 10, -4 }, { 119171, 10, -4 }, { 133664, 10, -4 }, { 15, 10, 0 }, { 166336, 10, -4 }, { 123217, 10, -4 }, { 132122, 10, -4 }, { 76454, 10, -4 }, { 49207, 10, -4 }, { 129084, 10, -4 }, { 170001, 10, -4 }, { 131579, 10, -4 }, { 147512, 10, -4 }, { 170572, 10, -4 }, { 169155, 10, -4 }, { 191667, 10, -4 }, { 141469, 10, -4 }, { 16456, 10, -3 }, { 163794, 10, -4 }, { 126712, 10, -4 }, { 147574, 10, -4 }, { 157499, 10, -4 }, { 191667, 10, -4 }, { 169711, 10, -4 }, { 181151, 10, -4 }, { 57103, 10, -4 }, { 65925, 10, -4 }, { 75, 10, -1 }, { 165406, 10, -4 }, { 155241, 10, -4 }, { 160783, 10, -4 }, { 136364, 10, -4 }, { 71429, 10, -4 }, { 14666, 10, -3 }, { 145211, 10, -4 }, { 1375, 10, -2 }, { 19, 10, 0 }, { 15, 10, 0 }, { 88235, 10, -4 }, { 102287, 10, -4 }, { 110844, 10, -4 }, { 130769, 10, -4 }, { 375, 10, -2 }, { 192308, 10, -4 }, { 11751, 10, -3 }, { 120428, 10, -4 }, { 192308, 10, -4 }, { 17, 10, 0 }, { 192308, 10, -4 }, { 92438, 10, -4 }, { 61118, 10, -4 }, { 35714, 10, -4 }, { 7, 10, 0 }, { 84615, 10, -4 }, { 136364, 10, -4 }, { 78571, 10, -4 }, { 161538, 10, -4 }, { 170588, 10, -4 }, { 176931, 10, -4 }, { 170613, 10, -4 }, { 5564, 10, -4 }, { 9375, 10, -3 }, { 23077, 10, -4 }, { 166081, 10, -4 }, { 135112, 10, -4 }, { 34178, 10, -4 }, { 42125, 10, -4 }, { 45454, 10, -4 }, { 64914, 10, -4 }, { 94914, 10, -4 }, { 91667, 10, -4 }, { 195, 10, -1 }, { 25, 10, -1 }, { 19375, 10, -3 }, { 142595, 10, -4 }, { 156949, 10, -4 }, { 175052, 10, -4 }, { 31344, 10, -4 }, { 54328, 10, -4 }, { 5199, 10, -3 }, { 51012, 10, -4 }, { 72938, 10, -4 }, { 65654, 10, -4 }, { 162684, 10, -4 }, { 191128, 10, -4 }, { 166466, 10, -4 }, { 166078, 10, -4 }, { 115733, 10, -4 }, { 10847, 10, -3 }, { 188656, 10, -4 }, { 38462, 10, -4 }, { 3125, 10, -3 }, { 190909, 10, -4 }, { 8322, 10, -4 }, { 128, 10, -2 }, { 12325, 10, -4 }, { 1681, 10, -3 }, { 16875, 10, -3 }, { 21429, 10, -4 }, { 143572, 10, -4 }, { 140998, 10, -4 }, { 190909, 10, -4 }, { 192857, 10, -4 }, { 393, 10, -3 }, { 9995, 10, -4 }, { 114148, 10, -4 }, { 83664, 10, -4 }, { 161538, 10, -4 }, { 68421, 10, -4 }, { 78947, 10, -4 }, { 177208, 10, -4 }, { 142743, 10, -4 }, { 143251, 10, -4 }, { 166348, 10, -4 }, { 129758, 10, -4 }, { 121422, 10, -4 }, { 142969, 10, -4 }, { 23077, 10, -4 }, { 54359, 10, -4 }, { 45782, 10, -4 }, { 27597, 10, -4 }, { 43549, 10, -4 }, { 26316, 10, -4 }, { 27273, 10, -4 }, { 175, 10, -1 }, { 29412, 10, -4 }, { 23992, 10, -4 }, { 54767, 10, -4 }, { 148075, 10, -4 }, { 16631, 10, -3 }, { 180496, 10, -4 }, { 13585, 10, -3 }, { 141836, 10, -4 }, { 16415, 10, -3 }, { 3, 10, 0 }, { 10625, 10, -3 }, { -38, 10, -3 }, { 10569, 10, -4 }, { 28054, 10, -4 }, { 72476, 10, -4 }, { 1875, 10, -3 }, { 61558, 10, -4 }, { 50878, 10, -4 }, { 3086, 10, -4 }, { 7427, 10, -4 }, { 26124, 10, -4 }, { 57385, 10, -4 }, { 30421, 10, -4 }, { 6152, 10, -3 }, { 45, 10, -1 }, { 55, 10, -1 }, { 52941, 10, -4 }, { 67951, 10, -4 }, { 37572, 10, -4 }, { 89474, 10, -4 }, { 1, 10, 1 }, { 110526, 10, -4 }, { 36842, 10, -4 }, { 47368, 10, -4 }, { 5, 10, 0 }, { 7, 10, 0 } }, y { { 0, 10, 0 }, { -5215, 10, -2 }, { -235, 10, -2 }, { -5, 10, 1 }, { -3815, 10, -2 }, { -398, 10, -1 }, { -16, 10, 0 }, { -46, 10, 0 }, { -1035, 10, -2 }, { -5235, 10, -2 }, { -4035, 10, -2 }, { -22, 10, 0 }, { -815, 10, -2 }, { -5835, 10, -2 }, { -2815, 10, -2 }, { -34, 10, 0 }, { -1435, 10, -2 }, { -3415, 10, -2 }, { -518, 10, -1 }, { -2015, 10, -2 }, { -198, 10, -1 }, { -2835, 10, -2 }, { -98, 10, -1 }, { -4635, 10, -2 }, { -4835, 10, -2 }, { -4035, 10, -2 }, { -2635, 10, -2 }, { -1235, 10, -2 }, { -4435, 10, -2 }, { -2235, 10, -2 }, { -26, 10, 0 }, { -1615, 10, -2 }, { -4415, 10, -2 }, { -3035, 10, -2 }, { -54, 10, 0 }, { -458, 10, -1 }, { -5435, 10, -2 }, { -1835, 10, -2 }, { -4235, 10, -2 }, { -3215, 10, -2 }, { -38, 10, 0 }, { -3635, 10, -2 }, { -2435, 10, -2 }, { -24, 10, 0 }, { -3035, 10, -2 }, { -298, 10, -1 }, { -1235, 10, -2 }, { -4635, 10, -2 }, { -178, 10, -1 }, { -4015, 10, -2 }, { -615, 10, -2 }, { -5215, 10, -2 }, { -3435, 10, -2 }, { -24, 10, 0 }, { -78, 10, -1 }, { -538, 10, -1 }, { -3035, 10, -2 }, { -1415, 10, -2 }, { -2815, 10, -2 }, { -4815, 10, -2 }, { -3615, 10, -2 }, { -835, 10, -2 }, { -2, 10, 1 }, { -438, 10, -1 }, { -1, 10, 1 }, { -2215, 10, -2 }, { -418, 10, -1 }, { -4435, 10, -2 }, { -158, 10, -1 }, { -1435, 10, -2 }, { -2635, 10, -2 }, { -3835, 10, -2 }, { -318, 10, -1 }, { -3835, 10, -2 }, { -3015, 10, -2 }, { -2035, 10, -2 }, { -3235, 10, -2 }, { -2635, 10, -2 }, { -2635, 10, -2 }, { -28, 10, 0 }, { -298, 10, -1 }, { -3, 10, 1 }, { -3, 10, 1 }, { -4, 10, 1 }, { -1015, 10, -2 }, { -478, 10, -1 }, { -1215, 10, -2 }, { -138, 10, -1 }, { -1435, 10, -2 }, { -5035, 10, -2 }, { -48, 10, 0 }, { -5, 10, 1 }, { -1635, 10, -2 }, { -4235, 10, -2 }, { -14, 10, 0 }, { -44, 10, 0 }, { -18, 10, 0 }, { -4435, 10, -2 }, { -8, 10, 0 }, { -5015, 10, -2 }, { -198, 10, -1 }, { -4615, 10, -2 }, { -2, 10, 1 }, { -458, 10, -1 }, { -415, 10, -2 }, { -3835, 10, -2 }, { -2035, 10, -2 }, { -5435, 10, -2 }, { -36, 10, 0 }, { -2215, 10, -2 }, { -4835, 10, -2 }, { -2235, 10, -2 }, { -3815, 10, -2 }, { -215, 10, -2 }, { -58, 10, -1 }, { -5415, 10, -2 }, { -2435, 10, -2 }, { -5635, 10, -2 }, { -98, 10, -1 }, { -398, 10, -1 }, { -4, 10, 1 }, { -12, 10, 0 }, { -26, 10, 0 }, { -2615, 10, -2 }, { -278, 10, -1 }, { -1415, 10, -2 }, { -3215, 10, -2 }, { -1235, 10, -2 }, { -3015, 10, -2 }, { -138, 10, -1 }, { -52, 10, 0 }, { -298, 10, -1 }, { -28, 10, 0 }, { -2835, 10, -2 }, { -1615, 10, -2 }, { -3215, 10, -2 }, { -318, 10, -1 }, { -158, 10, -1 }, { -3, 10, 1 }, { -3035, 10, -2 }, { -435, 10, -2 }, { -32, 10, 0 }, { -5035, 10, -2 }, { -32, 10, 0 }, { -4835, 10, -2 }, { -338, 10, -1 }, { -635, 10, -2 }, { -1815, 10, -2 }, { -178, 10, -1 }, { -46, 10, 0 }, { -4615, 10, -2 }, { -2615, 10, -2 }, { -2435, 10, -2 }, { -358, 10, -1 }, { -815, 10, -2 }, { -478, 10, -1 }, { -22, 10, 0 }, { -438, 10, -1 }, { -4015, 10, -2 }, { -4635, 10, -2 }, { -38, 10, 0 }, { -258, 10, -1 }, { -1035, 10, -2 }, { -1215, 10, -2 }, { -118, 10, -1 }, { -238, 10, -1 }, { -498, 10, -1 }, { -1415, 10, -2 }, { -1835, 10, -2 }, { -2015, 10, -2 }, { -24, 10, 0 }, { -42, 10, 0 }, { -14, 10, 0 }, { -1435, 10, -2 }, { -4215, 10, -2 }, { -4215, 10, -2 }, { -198, 10, -1 }, { -278, 10, -1 }, { -278, 10, -1 }, { -2615, 10, -2 }, { -158, 10, -1 }, { -16, 10, 0 }, { -3015, 10, -2 }, { -4035, 10, -2 }, { -218, 10, -1 }, { -5235, 10, -2 }, { -1635, 10, -2 }, { -1635, 10, -2 }, { -3235, 10, -2 }, { -3615, 10, -2 }, { -1815, 10, -2 }, { -4035, 10, -2 }, { -3415, 10, -2 }, { -3815, 10, -2 }, { -4415, 10, -2 }, { -298, 10, -1 }, { -3635, 10, -2 }, { -2015, 10, -2 }, { -238, 10, -1 }, { -3615, 10, -2 }, { -378, 10, -1 }, { -3435, 10, -2 }, { -34, 10, 0 }, { -3435, 10, -2 }, { -218, 10, -1 }, { -178, 10, -1 }, { -18, 10, 0 }, { -3015, 10, -2 }, { -2235, 10, -2 }, { -2415, 10, -2 }, { -238, 10, -1 }, { -398, 10, -1 }, { -4, 10, 1 }, { -3215, 10, -2 }, { -2, 10, 1 }, { -2035, 10, -2 }, { -2835, 10, -2 }, { -22, 10, 0 }, { -338, 10, -1 }, { -2615, 10, -2 }, { -26, 10, 0 }, { -28, 10, 0 }, { -358, 10, -1 }, { -278, 10, -1 }, { -38, 10, 0 }, { -118, 10, -1 }, { -498, 10, -1 }, { -107825, 10, -4 }, { -129745, 10, -4 }, { -139082, 10, -4 }, { -154305, 10, -4 }, { -159827, 10, -4 }, { -139363, 10, -4 }, { -493829, 10, -4 }, { -519138, 10, -4 }, { -475912, 10, -4 }, { -493906, 10, -4 }, { -515741, 10, -4 }, { -492243, 10, -4 }, { -1835, 10, -2 }, { -4415, 10, -2 }, { -2035, 10, -2 }, { -46, 10, 0 }, { -196168, 10, -4 }, { -190899, 10, -4 }, { -45604, 10, -3 }, { -458301, 10, -4 }, { -2015, 10, -2 }, { -4215, 10, -2 }, { -211173, 10, -4 }, { -211918, 10, -4 }, { -188827, 10, -4 }, { -470772, 10, -4 }, { -468186, 10, -4 }, { -445228, 10, -4 }, { -835, 10, -2 }, { -5415, 10, -2 }, { -6, 10, 0 }, { -5615, 10, -2 }, { -378, 10, -1 }, { -230249, 10, -4 }, { -235296, 10, -4 }, { -212751, 10, -4 }, { -487384, 10, -4 }, { -499368, 10, -4 }, { -479616, 10, -4 }, { -2415, 10, -2 }, { -369465, 10, -4 }, { -23705, 10, -4 }, { -5759, 10, -4 }, { -557836, 10, -4 }, { -541435, 10, -4 }, { -236625, 10, -4 }, { -24132, 10, -3 }, { -3635, 10, -2 }, { -258, 10, -1 }, { -1215, 10, -2 }, { -1, 10, 1 }, { -4053, 10, -2 }, { -412625, 10, -4 }, { -410368, 10, -4 }, { -387375, 10, -4 }, { -412615, 10, -4 }, { -3907, 10, -2 }, { -14, 10, 0 }, { -298, 10, -1 }, { -558, 10, -1 }, { -131845, 10, -4 }, { -154221, 10, -4 }, { -305538, 10, -4 }, { -138, 10, -1 }, { -154336, 10, -4 }, { -138, 10, -1 }, { -534966, 10, -4 }, { -514707, 10, -4 }, { -309649, 10, -4 }, { -293823, 10, -4 }, { -287197, 10, -4 }, { -27468, 10, -3 }, { -3235, 10, -2 }, { -173738, 10, -4 }, { -172321, 10, -4 }, { -149262, 10, -4 }, { -16, 10, 0 }, { -329928, 10, -4 }, { -329162, 10, -4 }, { -306072, 10, -4 }, { -326969, 10, -4 }, { -336894, 10, -4 }, { -316031, 10, -4 }, { -18, 10, 0 }, { -292897, 10, -4 }, { -301049, 10, -4 }, { -58211, 10, -4 }, { -39857, 10, -4 }, { -3, 10, 1 }, { -336181, 10, -4 }, { -476497, 10, -4 }, { -496988, 10, -4 }, { -36, 10, 0 }, { -78, 10, -1 }, { -170072, 10, -4 }, { -191231, 10, -4 }, { -5015, 10, -2 }, { -4815, 10, -2 }, { -48, 10, 0 }, { -26, 10, 0 }, { -354229, 10, -4 }, { -372596, 10, -4 }, { -3835, 10, -2 }, { -1015, 10, -2 }, { -2235, 10, -2 }, { -467471, 10, -4 }, { -491238, 10, -4 }, { -2435, 10, -2 }, { -4235, 10, -2 }, { -4635, 10, -2 }, { -261451, 10, -4 }, { -263584, 10, -4 }, { -138, 10, -1 }, { -12, 10, 0 }, { -2415, 10, -2 }, { -44, 10, 0 }, { -1415, 10, -2 }, { -218, 10, -1 }, { -258, 10, -1 }, { -505656, 10, -4 }, { -483821, 10, -4 }, { -145398, 10, -4 }, { -2, 10, 1 }, { -4615, 10, -2 }, { -422877, 10, -4 }, { -426726, 10, -4 }, { -135935, 10, -4 }, { -154313, 10, -4 }, { -438, 10, -1 }, { -19798, 10, -3 }, { -189046, 10, -4 }, { -1815, 10, -2 }, { -3, 10, 1 }, { -1615, 10, -2 }, { -28, 10, 0 }, { -259625, 10, -4 }, { -277728, 10, -4 }, { -263375, 10, -4 }, { -170662, 10, -4 }, { -168323, 10, -4 }, { -145338, 10, -4 }, { -174604, 10, -4 }, { -167321, 10, -4 }, { -145396, 10, -4 }, { -290767, 10, -4 }, { -3041, 10, -2 }, { -39253, 10, -3 }, { -414026, 10, -4 }, { -222398, 10, -4 }, { -204031, 10, -4 }, { -330035, 10, -4 }, { -378, 10, -1 }, { -198, 10, -1 }, { -358, 10, -1 }, { -374489, 10, -4 }, { -394199, 10, -4 }, { -434909, 10, -4 }, { -454046, 10, -4 }, { -2815, 10, -2 }, { -4015, 10, -2 }, { -351398, 10, -4 }, { -372629, 10, -4 }, { -338, 10, -1 }, { -4015, 10, -2 }, { -194627, 10, -4 }, { -215292, 10, -4 }, { -246168, 10, -4 }, { -238, 10, -1 }, { -458, 10, -1 }, { -318, 10, -1 }, { -32, 10, 0 }, { -373379, 10, -4 }, { -332205, 10, -4 }, { -355303, 10, -4 }, { -354795, 10, -4 }, { -325059, 10, -4 }, { -346606, 10, -4 }, { -354941, 10, -4 }, { -2215, 10, -2 }, { -221761, 10, -4 }, { -203395, 10, -4 }, { -169699, 10, -4 }, { -17305, 10, -3 }, { -318, 10, -1 }, { -3415, 10, -2 }, { -56, 10, 0 }, { -258, 10, -1 }, { -230418, 10, -4 }, { -236998, 10, -4 }, { -402024, 10, -4 }, { -41621, 10, -3 }, { -397976, 10, -4 }, { -389836, 10, -4 }, { -41215, 10, -3 }, { -406164, 10, -4 }, { -4815, 10, -2 }, { -2835, 10, -2 }, { -319174, 10, -4 }, { -33698, 10, -3 }, { -20453, 10, -3 }, { -2054, 10, -2 }, { -2815, 10, -2 }, { -340751, 10, -4 }, { -32259, 10, -3 }, { -254094, 10, -4 }, { -274244, 10, -4 }, { -253652, 10, -4 }, { -257957, 10, -4 }, { -351606, 10, -4 }, { -35504, 10, -3 }, { -3035, 10, -2 }, { -3015, 10, -2 }, { -2635, 10, -2 }, { -388242, 10, -4 }, { -381423, 10, -4 }, { -3235, 10, -2 }, { -3215, 10, -2 }, { -318, 10, -1 }, { -32, 10, 0 }, { -3235, 10, -2 }, { -418, 10, -1 }, { -42, 10, 0 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic }, aid1 { 85, 86, 93, 94, 97, 98, 105, 108, 109, 112, 119, 122, 123, 123, 125, 133, 134, 138, 139, 140, 146, 147, 150, 151, 153, 157, 159, 164, 165, 166, 169, 176, 178, 188, 188, 190, 191, 193, 206, 207, 208, 210, 215, 216 }, aid2 { 87, 90, 95, 96, 103, 104, 114, 116, 113, 117, 128, 130, 133, 134, 129, 139, 140, 148, 144, 144, 154, 141, 145, 156, 162, 171, 172, 168, 173, 27, 177, 195, 183, 206, 207, 194, 198, 197, 215, 216, 214, 220, 218, 218 } } } } } }, 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 { 75, 10, 2 } }, { 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 42 }, { 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 41 }, { 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/C141H224N38O40S6/c1-18-72(14)109-137(216)165-91(60- 182)126(205)177-112(75(17)183)138(217)161-84(50-68(6)7)120(199)157-83(49-67(4) 5)113(192)149-56-103(188)153-93-62-221-220-61-92-115(194)151-55-102(187)152-82 (42-43-105(190)191)118(197)163-89(58-180)124(203)167-96-65-224-222-63-94(166-1 25(204)90(59-181)164-127(93)206)128(207)156-79(33-24-26-44-142)116(195)160-88( 54-101(145)186)122(201)154-80(34-25-27-45-143)119(198)172-108(71(12)13)135(214 )170-95(64-223-225-66-97(131(210)174-109)169-133(212)99-37-30-47-178(99)139(21 8)110(73(15)19-2)175-123(202)86(51-76-31-22-21-23-32-76)162-134(213)107(70(10) 11)173-130(96)209)129(208)158-85(52-77-38-40-78(184)41-39-77)121(200)155-81(35 -28-46-148-141(146)147)117(196)159-87(53-100(144)185)114(193)150-57-104(189)17 1-106(69(8)9)136(215)176-111(74(16)20-3)140(219)179-48-29-36-98(179)132(211)16 8-92/h21-23,31-32,38-41,67-75,79-99,106-112,180-184H,18-20,24-30,33-37,42-66,1 42-143H2,1-17H3,(H2,144,185)(H2,145,186)(H,149,192)(H,150,193)(H,151,194)(H,15 2,187)(H,153,188)(H,154,201)(H,155,200)(H,156,207)(H,157,199)(H,158,208)(H,159 ,196)(H,160,195)(H,161,217)(H,162,213)(H,163,197)(H,164,206)(H,165,216)(H,166, 204)(H,167,203)(H,168,211)(H,169,212)(H,170,214)(H,171,189)(H,172,198)(H,173,2 09)(H,174,210)(H,175,202)(H,176,215)(H,177,205)(H,190,191)(H4,146,147,148)/t72 -,73-,74-,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-, 95-,96-,97-,98-,99-,106-,107-,108-,109-,110-,111-,112-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "QRZDNWCHQRFTOQ-OFSRULCSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -56, 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 { 3282501985, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C141H224N38O40S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 328390786, 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)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC) C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2 =O)CO)CO)CCC(=O)O)CC(C)C)CC(C)C)C(C)O)CO" }, { 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)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC 8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)CC(C )C)CC(C)C)[C@@H](C)O)CO" }, { 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 { 137, 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 { 328149863, 10, -5 } } }, count { heavy-atom 225, atom-chiral 32, atom-chiral-def 32, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } }