PC-Compound ::= { id { id cid 44593582 }, 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, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459 }, element { s, s, s, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, 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, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 36, 37, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 46, 47, 48, 48, 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, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 96, 96, 96, 97, 97, 97, 100, 100, 100, 101, 101, 101, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 110, 111, 111, 111, 112, 112, 112, 113, 113, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 119, 119, 122, 122, 122, 123, 123, 124, 125, 125, 125, 126, 126, 127, 127, 127, 128, 128, 129, 130, 130, 130, 131, 132, 132, 133, 134, 134, 135, 135, 135, 136, 136, 136, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 143, 143, 144, 145, 145, 146, 146, 146, 148, 149, 149, 149, 150, 150, 151, 151, 151, 152, 153, 153, 154, 154, 156, 156, 157, 157, 158, 158, 159, 159, 160, 160, 160, 161, 161, 162, 162, 162, 165, 165, 165, 166, 166, 166, 167, 167, 168, 168, 171, 171, 171, 174, 174, 174, 176, 177, 177, 178, 179, 179, 179, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 184, 185, 185, 186, 186, 187, 187, 187, 188, 188, 189, 191, 191, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 197, 197, 197, 198, 198, 198, 199, 199, 200, 200, 200, 202, 203, 203, 204, 205, 205, 205, 206, 206, 206, 207, 207, 208, 208, 211, 211, 211, 212, 212, 212, 214, 214, 214, 215, 215, 215, 216, 216, 216, 218, 218, 219, 219, 220, 220, 221, 221, 221, 223, 223, 223, 224, 225, 225, 226, 226, 226, 227, 227, 228, 228, 228, 230, 230, 230, 231, 231, 232, 232, 232, 233, 233, 234, 234, 236, 236, 237, 237, 239 }, aid2 { 3, 118, 4, 119, 146, 151, 6, 161, 199, 98, 99, 102, 103, 109, 110, 120, 121, 124, 129, 137, 144, 147, 152, 155, 364, 159, 371, 155, 163, 164, 175, 393, 169, 170, 172, 173, 176, 185, 412, 184, 191, 426, 190, 192, 201, 432, 201, 202, 209, 210, 213, 217, 222, 451, 224, 229, 235, 238, 459, 238, 88, 91, 98, 89, 94, 99, 96, 109, 262, 97, 110, 263, 102, 108, 270, 103, 111, 271, 113, 124, 290, 114, 129, 293, 120, 127, 294, 121, 136, 299, 131, 133, 307, 126, 144, 308, 132, 152, 320, 137, 149, 323, 134, 327, 328, 147, 160, 336, 150, 173, 345, 154, 170, 346, 153, 176, 347, 164, 165, 353, 156, 184, 355, 163, 181, 360, 171, 172, 361, 169, 183, 368, 177, 202, 377, 178, 204, 378, 190, 193, 398, 186, 210, 399, 192, 197, 400, 189, 204, 205, 209, 413, 203, 224, 419, 213, 221, 427, 225, 229, 438, 217, 439, 440, 218, 443, 444, 231, 454, 455, 235, 457, 458, 90, 102, 240, 93, 103, 241, 92, 242, 243, 92, 244, 245, 246, 247, 95, 248, 249, 95, 250, 251, 252, 253, 98, 100, 254, 99, 101, 255, 104, 106, 256, 105, 107, 257, 112, 258, 259, 115, 260, 261, 264, 265, 266, 267, 268, 269, 118, 120, 272, 113, 114, 119, 121, 273, 274, 275, 276, 117, 277, 116, 278, 279, 280, 281, 122, 282, 283, 123, 284, 285, 286, 287, 288, 289, 125, 291, 292, 128, 131, 126, 134, 295, 296, 130, 297, 135, 137, 298, 133, 138, 132, 139, 140, 300, 301, 141, 302, 142, 303, 304, 143, 305, 306, 147, 309, 310, 145, 311, 314, 316, 317, 312, 313, 315, 155, 318, 319, 148, 321, 157, 158, 150, 148, 322, 153, 324, 325, 326, 159, 163, 329, 161, 330, 156, 331, 332, 154, 164, 333, 162, 334, 169, 335, 167, 337, 168, 338, 174, 339, 166, 172, 340, 341, 342, 178, 343, 344, 170, 179, 348, 180, 349, 350, 175, 351, 175, 352, 173, 185, 354, 356, 357, 358, 177, 182, 359, 189, 188, 362, 363, 201, 365, 366, 190, 191, 367, 194, 195, 369, 187, 192, 370, 186, 372, 373, 200, 374, 196, 375, 376, 207, 208, 379, 380, 381, 198, 209, 382, 386, 387, 388, 383, 384, 385, 206, 389, 390, 199, 213, 391, 211, 214, 392, 394, 395, 217, 396, 397, 203, 212, 401, 402, 210, 215, 403, 218, 404, 405, 219, 406, 220, 407, 223, 408, 409, 216, 410, 411, 414, 415, 416, 227, 417, 418, 226, 420, 421, 422, 423, 222, 424, 222, 425, 228, 229, 428, 429, 430, 431, 225, 230, 433, 231, 434, 435, 233, 234, 232, 436, 437, 235, 441, 442, 445, 446, 238, 447, 448, 236, 449, 237, 450, 239, 452, 239, 453, 456 }, 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, single, single, double, double, double, single, single, double, double, double, double, double, single, single, double, single, single, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, 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, 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, double, single, single, single, single, single, single, single, single, single, single, double, 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, 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, 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, double, 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, double, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 88, above 50, top 90, bottom 102, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 51, top 93, bottom 103, below 241, parity clockwise, type tetrahedral }, tetrahedral { center 96, above 52, top 100, bottom 98, below 254, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 53, top 101, bottom 99, below 255, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 96, top 106, bottom 104, below 256, parity counterclockwise, type tetrahedral }, tetrahedral { center 101, above 97, top 107, bottom 105, below 257, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 54, top 118, bottom 120, below 272, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 55, top 119, bottom 121, below 273, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 56, top 117, bottom 109, below 277, parity counterclockwise, type tetrahedral }, tetrahedral { center 114, above 57, top 116, bottom 110, below 278, parity counterclockwise, type tetrahedral }, tetrahedral { center 126, above 61, top 130, bottom 124, below 297, parity counterclockwise, type tetrahedral }, tetrahedral { center 127, above 58, top 135, bottom 137, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 132, above 62, top 141, bottom 129, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 149, above 63, top 159, bottom 163, below 329, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 66, top 161, bottom 144, below 330, parity counterclockwise, type tetrahedral }, tetrahedral { center 153, above 68, top 146, bottom 164, below 333, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 67, top 162, bottom 152, below 334, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 70, top 151, bottom 169, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 22, top 149, bottom 174, below 339, parity clockwise, type tetrahedral }, tetrahedral { center 160, above 65, top 166, bottom 172, below 340, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 69, top 179, bottom 170, below 348, parity counterclockwise, type tetrahedral }, tetrahedral { center 171, above 72, top 185, bottom 173, below 354, parity counterclockwise, type tetrahedral }, tetrahedral { center 177, above 74, top 182, bottom 176, below 359, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 71, top 191, bottom 190, below 367, parity counterclockwise, type tetrahedral }, tetrahedral { center 183, above 73, top 187, bottom 192, below 370, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 77, top 200, bottom 184, below 374, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 76, top 198, bottom 209, below 382, parity clockwise, type tetrahedral }, tetrahedral { center 197, above 78, top 199, bottom 213, below 391, parity clockwise, type tetrahedral }, tetrahedral { center 198, above 193, top 214, bottom 211, below 392, parity counterclockwise, type tetrahedral }, tetrahedral { center 203, above 81, top 212, bottom 202, below 401, parity counterclockwise, type tetrahedral }, tetrahedral { center 205, above 80, top 215, bottom 210, below 403, parity counterclockwise, type tetrahedral }, tetrahedral { center 221, above 82, top 228, bottom 229, below 428, parity clockwise, type tetrahedral }, tetrahedral { center 225, above 83, top 230, bottom 224, below 433, 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, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459 }, conformers { { x { { 92894, 10, -4 }, { 318862, 10, -4 }, { 83492, 10, -4 }, { 321665, 10, -4 }, { 264478, 10, -4 }, { 264129, 10, -4 }, { 160458, 10, -4 }, { 25423, 10, -3 }, { 129024, 10, -4 }, { 293115, 10, -4 }, { 192529, 10, -4 }, { 20009, 10, -3 }, { 117354, 10, -4 }, { 292548, 10, -4 }, { 224885, 10, -4 }, { 144827, 10, -4 }, { 146851, 10, -4 }, { 257172, 10, -4 }, { 278438, 10, -4 }, { 97372, 10, -4 }, { 118343, 10, -4 }, { 161141, 10, -4 }, { 113295, 10, -4 }, { 177355, 10, -4 }, { 54051, 10, -4 }, { 131254, 10, -4 }, { 32559, 10, -3 }, { 6539, 10, -3 }, { 27155, 10, -3 }, { 259495, 10, -4 }, { 65186, 10, -4 }, { 25392, 10, -3 }, { 305879, 10, -4 }, { 192735, 10, -4 }, { 208531, 10, -4 }, { 298161, 10, -4 }, { 268963, 10, -4 }, { 257533, 10, -4 }, { 96995, 10, -4 }, { 240038, 10, -4 }, { 269788, 10, -4 }, { 253763, 10, -4 }, { 288912, 10, -4 }, { 25338, 10, -4 }, { 14434, 10, -3 }, { 199571, 10, -4 }, { 147593, 10, -4 }, { 231245, 10, -4 }, { 213981, 10, -4 }, { 152112, 10, -4 }, { 264922, 10, -4 }, { 182979, 10, -4 }, { 216873, 10, -4 }, { 121974, 10, -4 }, { 297157, 10, -4 }, { 214235, 10, -4 }, { 16499, 10, -3 }, { 130761, 10, -4 }, { 296424, 10, -4 }, { 183796, 10, 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-32407, 10, -4 }, { -11144, 10, -4 }, { -4641, 10, -4 }, { 4123, 10, -4 }, { 3855, 10, -4 }, { -11503, 10, -4 }, { -3673, 10, -4 }, { -125363, 10, -4 }, { -115347, 10, -4 }, { -120363, 10, -4 }, { -103011, 10, -4 }, { -108957, 10, -4 }, { 31931, 10, -4 }, { 7493, 10, -4 }, { 2342, 10, -4 }, { -134801, 10, -4 }, { -138791, 10, -4 }, { 5977, 10, -4 }, { 10126, 10, -4 }, { 2402, 10, -4 }, { 36478, 10, -4 }, { -137571, 10, -4 }, { -137081, 10, -4 }, { -132065, 10, -4 }, { -141591, 10, -4 }, { -148793, 10, -4 }, { -140969, 10, -4 }, { -3039, 10, -4 }, { 5784, 10, -4 }, { -147821, 10, -4 }, { -140771, 10, -4 }, { -112022, 10, -4 }, { -101823, 10, -4 }, { -126247, 10, -4 }, { -131263, 10, -4 }, { -150403, 10, -4 }, { -143202, 10, -4 }, { 9699, 10, -4 }, { -8619, 10, -4 }, { 17017, 10, -4 }, { 21971, 10, -4 }, { 3653, 10, -4 }, { -142752, 10, -4 }, { -1466, 10, -2 }, { 18948, 10, -4 }, { -160702, 10, -4 }, { -160292, 10, -4 }, { -170667, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-up, aromatic, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 60, 60, 75, 75, 79, 79, 88, 89, 96, 97, 100, 101, 108, 111, 113, 114, 123, 123, 126, 127, 128, 128, 132, 133, 138, 142, 143, 143, 145, 149, 150, 153, 154, 156, 157, 158, 159, 160, 165, 167, 168, 171, 177, 178, 181, 183, 186, 188, 188, 193, 197, 198, 203, 205, 207, 208, 219, 220, 221, 225, 227, 227, 233, 234, 236, 237 }, aid2 { 131, 133, 178, 204, 189, 204, 240, 241, 254, 255, 106, 107, 272, 273, 117, 116, 128, 131, 130, 135, 133, 138, 141, 142, 145, 148, 157, 158, 148, 329, 330, 333, 162, 335, 167, 168, 22, 166, 179, 175, 175, 185, 182, 189, 191, 187, 200, 207, 208, 382, 391, 214, 212, 215, 219, 220, 222, 222, 228, 230, 233, 234, 236, 237, 239, 239 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 804, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 53 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 43 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 45 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07FFE00700000000000000000000000000162C58B003060C1 80000000005801FC00001E04100800000D3CE5DE06BFDEF7C99200A80335F77C0082802DB132A0 09D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA000000000020000400000000004 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C152H220N38O43S6/c1-12-76(8)120-149(230)173-95(54-8 0-28-16-15-17-29-80)131(212)171-100(60-113(157)197)134(215)178-106-69-235-234- 67-104-124(205)160-64-114(198)162-92(45-47-115(199)200)126(207)175-102(65-191) 138(219)179-109-72-239-236-68-105(177-125(206)89(165-140(106)221)32-20-23-49-1 53)141(222)166-93(46-48-116(201)202)127(208)170-99(59-112(156)196)133(214)163- 90(33-21-24-50-154)128(209)183-119(75(6)7)148(229)182-108(143(224)167-94(55-81 -37-41-85(194)42-38-81)130(211)169-98(58-84-63-158-73-161-84)132(213)172-101(6 1-117(203)204)135(216)164-91(34-22-25-51-155)129(210)186-121(77(9)13-2)151(232 )189-52-26-35-110(189)145(226)180-104)71-238-237-70-107(142(223)168-96(56-82-3 9-43-86(195)44-40-82)136(217)188-123(79(11)193)150(231)176-103(66-192)139(220) 185-120)181-146(227)111-36-27-53-190(111)152(233)122(78(10)14-3)187-137(218)97 (174-147(228)118(74(4)5)184-144(109)225)57-83-62-159-88-31-19-18-30-87(83)88/h 15-19,28-31,37-44,62-63,73-79,89-111,118-123,159,191-195H,12-14,20-27,32-36,45 -61,64-72,153-155H2,1-11H3,(H2,156,196)(H2,157,197)(H,158,161)(H,160,205)(H,16 2,198)(H,163,214)(H,164,216)(H,165,221)(H,166,222)(H,167,224)(H,168,223)(H,169 ,211)(H,170,208)(H,171,212)(H,172,213)(H,173,230)(H,174,228)(H,175,207)(H,176, 231)(H,177,206)(H,178,215)(H,179,219)(H,180,226)(H,181,227)(H,182,229)(H,183,2 09)(H,184,225)(H,185,220)(H,186,210)(H,187,218)(H,188,217)(H,199,200)(H,201,20 2)(H,203,204)/t76-,77-,78-,79+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100 -,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,118-,119-,120-,121-,1 22-,123-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "MSVJOJFCJSDVQL-BDXIEVRTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -103, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3458455429, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C152H220N38O43S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3459992, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=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)NC(C(=O)NC(C (=O)NC(C(=O)N1)CO)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC(=O)C(NC 4=O)C(C)C)CC7=CNC8=CC=CC=C87)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C( =O)N9CCCC9C(=O)N3)C(C)CC)CCCCN)CC(=O)O)CC1=CN=CN1)CC1=CC=C(C=C1)O)C(C)C)CCCCN) CC(=O)N)CCC(=O)O)NC(=O)C(NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H ]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[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)N[C@H](C(=O)N[C@H](C(=O )N[C@H](C(=O)N1)CO)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC (=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC7=CNC8=CC=CC=C87)[C@@H](C)CC)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](C(=O)N9CCC[C@H]9C(=O)N3)[C@@H ](C)CC)CCCCN)CC(=O)O)CC1=CN=CN1)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CCC(=O)O)N C(=O)[C@@H](NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 143, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3457452074, 10, -6 } } }, count { heavy-atom 239, atom-chiral 33, atom-chiral-def 33, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }