PC-Compounds ::= { { id { id cid 44575207 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 45, 46, 47, 47, 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, 79, 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, 92, 92, 92, 93, 93, 93, 94, 94, 95, 95, 95, 97, 97, 97, 98, 98, 98, 100, 100, 100, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 119, 119, 121, 121, 121, 122, 122, 123, 123, 123, 124, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 129, 130, 130, 130, 131, 132, 132, 132, 133, 133, 134, 136, 136, 137, 137, 137, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 145, 145, 145, 146, 147, 147, 148, 148, 148, 149, 151, 151, 152, 152, 152, 153, 153, 154, 155, 155, 156, 156, 158, 158, 160, 160, 160, 161, 161, 162, 162, 162, 164, 164, 164, 165, 165, 165, 166, 166, 166, 168, 168, 168, 172, 173, 173, 174, 174, 174, 175, 175, 175, 176, 177, 177, 177, 178, 178, 178, 179, 179, 179, 180, 181, 181, 182, 182, 183, 183, 183, 184, 184, 186, 186, 187, 188, 188, 188, 189, 189, 189, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 195, 195, 195, 197, 198, 198, 199, 199, 199, 200, 201, 201, 202, 202, 203, 203, 203, 204, 204, 204, 206, 206, 206, 209, 209, 209, 210, 210, 210, 211, 211, 211, 212, 212, 212, 214, 214, 215, 215, 216, 216, 217, 217, 217, 219, 220, 220, 220, 221, 221, 222, 222, 223, 223, 223, 225, 225, 225, 226, 226, 227, 227, 227, 228, 228, 229, 229, 231, 231, 232, 232, 234 }, aid2 { 3, 117, 4, 119, 148, 152, 6, 161, 194, 96, 99, 101, 102, 108, 109, 118, 120, 124, 129, 135, 146, 150, 155, 360, 154, 157, 364, 157, 159, 163, 167, 169, 170, 171, 172, 181, 407, 180, 184, 409, 185, 190, 196, 427, 196, 197, 205, 207, 208, 213, 218, 446, 219, 224, 230, 233, 454, 233, 87, 90, 96, 88, 93, 99, 95, 108, 255, 97, 109, 258, 101, 107, 262, 102, 111, 266, 112, 124, 285, 113, 129, 288, 118, 123, 289, 120, 137, 297, 131, 134, 303, 125, 146, 304, 135, 145, 322, 133, 154, 324, 136, 330, 331, 150, 160, 339, 151, 171, 345, 153, 172, 346, 156, 167, 347, 163, 165, 354, 159, 174, 355, 158, 180, 357, 168, 170, 363, 169, 179, 368, 173, 197, 377, 176, 200, 378, 185, 191, 390, 190, 193, 396, 182, 207, 398, 187, 200, 203, 205, 408, 198, 219, 410, 208, 217, 425, 221, 224, 433, 213, 436, 437, 216, 440, 441, 226, 447, 448, 230, 452, 453, 89, 101, 235, 92, 102, 236, 91, 237, 238, 91, 239, 240, 241, 242, 94, 243, 244, 94, 245, 246, 247, 248, 96, 98, 249, 99, 100, 250, 103, 105, 251, 104, 106, 252, 110, 253, 254, 114, 256, 257, 259, 260, 261, 263, 264, 265, 117, 118, 267, 112, 113, 268, 269, 270, 119, 120, 271, 115, 272, 116, 273, 274, 275, 276, 122, 277, 278, 121, 279, 280, 281, 282, 283, 284, 126, 286, 287, 128, 131, 127, 135, 290, 125, 130, 291, 136, 292, 293, 132, 294, 295, 134, 138, 133, 139, 140, 296, 298, 142, 143, 299, 141, 300, 144, 301, 302, 150, 305, 306, 147, 307, 308, 309, 310, 311, 312, 313, 157, 314, 315, 316, 317, 318, 319, 320, 321, 149, 323, 155, 159, 325, 151, 149, 326, 153, 327, 328, 329, 161, 332, 158, 333, 334, 163, 335, 156, 164, 336, 162, 337, 169, 338, 166, 170, 340, 341, 342, 176, 343, 344, 348, 349, 350, 167, 175, 351, 178, 352, 353, 171, 181, 356, 173, 177, 358, 184, 185, 359, 186, 361, 362, 187, 188, 189, 365, 196, 366, 367, 183, 190, 369, 182, 370, 371, 195, 372, 192, 373, 374, 375, 376, 201, 202, 379, 380, 381, 382, 383, 384, 385, 199, 205, 386, 204, 387, 388, 194, 208, 389, 391, 392, 213, 393, 394, 198, 206, 395, 209, 210, 397, 399, 214, 400, 215, 401, 207, 212, 402, 216, 403, 404, 211, 405, 406, 411, 412, 413, 414, 415, 416, 220, 417, 418, 222, 419, 420, 218, 421, 218, 422, 423, 424, 223, 224, 426, 221, 226, 428, 429, 225, 430, 228, 229, 227, 431, 432, 230, 434, 435, 438, 439, 233, 442, 443, 231, 444, 232, 445, 234, 449, 234, 450, 451 }, 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, single, single, double, double, double, 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, single, single, single, double, 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, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 87, above 49, top 89, bottom 101, below 235, parity clockwise, type tetrahedral }, tetrahedral { center 88, above 50, top 92, bottom 102, below 236, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 51, top 98, bottom 96, below 249, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 52, top 100, bottom 99, below 250, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 95, top 105, bottom 103, below 251, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 97, top 106, bottom 104, below 252, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 53, top 117, bottom 118, below 267, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 54, top 119, bottom 120, below 271, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 55, top 115, bottom 108, below 272, parity counterclockwise, type tetrahedral }, tetrahedral { center 113, above 56, top 116, bottom 109, below 273, parity counterclockwise, type tetrahedral }, tetrahedral { center 123, above 57, top 127, bottom 135, below 290, parity clockwise, type tetrahedral }, tetrahedral { center 125, above 60, top 130, bottom 124, below 291, parity counterclockwise, type tetrahedral }, tetrahedral { center 133, above 62, top 141, bottom 129, below 300, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 61, top 155, bottom 159, below 325, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 65, top 161, bottom 146, below 332, parity counterclockwise, type tetrahedral }, tetrahedral { center 153, above 66, top 148, bottom 163, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 155, above 20, top 145, bottom 164, below 336, parity clockwise, type tetrahedral }, tetrahedral { center 156, above 67, top 162, bottom 154, below 337, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 70, top 152, bottom 169, below 338, parity clockwise, type tetrahedral }, tetrahedral { center 160, above 64, top 166, bottom 170, below 340, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 68, top 175, bottom 167, below 351, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 71, top 181, bottom 171, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 173, above 73, top 177, bottom 172, below 358, parity counterclockwise, type tetrahedral }, tetrahedral { center 174, above 69, top 184, bottom 185, below 359, parity clockwise, type tetrahedral }, tetrahedral { center 179, above 72, top 183, bottom 190, below 369, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 77, top 195, bottom 180, below 372, parity counterclockwise, type tetrahedral }, tetrahedral { center 191, above 75, top 199, bottom 205, below 386, parity clockwise, type tetrahedral }, tetrahedral { center 193, above 76, top 194, bottom 208, below 389, parity clockwise, type tetrahedral }, tetrahedral { center 198, above 80, top 206, bottom 197, below 395, parity counterclockwise, type tetrahedral }, tetrahedral { center 203, above 79, top 212, bottom 207, below 402, parity counterclockwise, type tetrahedral }, tetrahedral { center 217, above 81, top 223, bottom 224, below 426, parity clockwise, type tetrahedral }, tetrahedral { center 221, above 82, top 225, bottom 219, below 430, 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 }, conformers { { x { { 164286, 10, -4 }, { 27778, 10, -4 }, { 125, 10, -1 }, { 33333, 10, -4 }, { 1, 10, 1 }, { 5, 10, 0 }, { 185, 10, -1 }, { 91667, 10, -4 }, { 176923, 10, -4 }, { 58333, 10, -4 }, { 18, 10, 0 }, { 53846, 10, -4 }, { 178571, 10, -4 }, { 125, 10, -1 }, { 176923, 10, -4 }, { 125, 10, -2 }, { 178571, 10, -4 }, { 157143, 10, -4 }, { 113333, 10, -4 }, { 154545, 10, -4 }, { 1375, 10, -2 }, { 25, 10, -1 }, { 75, 10, -1 }, { 9091, 10, -4 }, { 141667, 10, -4 }, { 115385, 10, -4 }, { 8333, 10, -4 }, { 118182, 10, -4 }, { 1125, 10, -2 }, { 141667, 10, -4 }, { 130769, 10, -4 }, { 5556, 10, -4 }, { 38462, 10, -4 }, { 1, 10, 0 }, { 1, 10, 0 }, { 116667, 10, -4 }, { 127778, 10, -4 }, { 91667, 10, -4 }, { 7143, 10, -4 }, { 7692, 10, -4 }, { 625, 10, -2 }, { 38462, 10, -4 }, { 1, 10, 1 }, { 86667, 10, -4 }, { 81818, 10, -4 }, { 61111, 10, -4 }, { 6, 10, 0 }, { 73333, 10, -4 }, { 195, 10, -1 }, { 64286, 10, -4 }, { 193333, 10, -4 }, { 5, 10, 0 }, { 192308, 10, -4 }, { 69231, 10, -4 }, { 192308, 10, -4 }, { 45454, 10, -4 }, { 192857, 10, -4 }, { 105556, 10, -4 }, { 161111, 10, -4 }, { 185714, 10, -4 }, { 192857, 10, -4 }, { 1625, 10, -2 }, { 5, 10, 0 }, { 108333, 10, -4 }, { 75, 10, -1 }, { 158333, 10, -4 }, { 130769, 10, -4 }, { 158333, 10, -4 }, { 7143, 10, -4 }, { 6667, 10, -4 }, { 9, 10, 0 }, { 7692, 10, -4 }, { 108333, 10, -4 }, { 128571, 10, -4 }, { 7143, 10, -4 }, { 14286, 10, -4 }, { 5, 10, -1 }, { 183333, 10, -4 }, { 7692, 10, -4 }, { 1, 10, 1 }, { 875, 10, -2 }, { 1, 10, 1 }, 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}, { -135534, 10, -4 }, { -13456, 10, -3 }, { -1815, 10, -2 }, { -208539, 10, -4 }, { -185332, 10, -4 }, { -32, 10, 0 }, { -3235, 10, -2 }, { -333528, 10, -4 }, { -309314, 10, -4 }, { -24, 10, 0 }, { -2435, 10, -2 }, { -169121, 10, -4 }, { -148121, 10, -4 }, { -352277, 10, -4 }, { -360514, 10, -4 }, { -558, 10, -1 }, { -36, 10, 0 }, { -3635, 10, -2 }, { -374768, 10, -4 }, { -391288, 10, -4 }, { -417471, 10, -4 }, { -2635, 10, -2 }, { -2615, 10, -2 }, { -2235, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, wedge-down, aromatic, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 59, 59, 74, 74, 78, 78, 87, 88, 95, 97, 98, 100, 107, 111, 112, 113, 122, 122, 123, 125, 128, 128, 133, 134, 138, 144, 145, 147, 151, 153, 155, 156, 158, 160, 165, 168, 173, 174, 176, 179, 182, 186, 186, 191, 193, 198, 201, 202, 203, 214, 215, 217, 221, 222, 222, 228, 229, 231, 232 }, aid2 { 131, 134, 176, 200, 187, 200, 89, 92, 96, 99, 105, 106, 117, 119, 115, 116, 128, 131, 127, 130, 134, 138, 141, 144, 147, 149, 159, 149, 161, 148, 20, 162, 152, 166, 175, 181, 177, 184, 187, 183, 195, 201, 202, 199, 194, 206, 214, 215, 212, 218, 218, 223, 225, 228, 229, 231, 232, 234, 234 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 788, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 52 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 42 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 44 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07FFE00700000000000000000000000000162C58B003060 C000000000005801FC00001E04100800000D3CE5DE06BFDEF7C99200A80335F77C0082802DB132 A009D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4 9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-am inobutyl)-46,61-bis(2-amino-2-oxo-ethyl)-64-benzyl-49-(2-carboxyethyl)-28-(car boxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34-[(4-hydroxyphe nyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-76-isobutyl-4 0,67,94-triisopropyl-22,88-bis[(1S)-1-methylpropyl]-3,6,9,12,15,21,24,27,30,33 ,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-2a,3 a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,6 2,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016 ,20.082,86]octahectan-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4 9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-am inobutyl)-46,61-bis(2-amino-2-oxoethyl)-22,88-bis[(2S)-butan-2-yl]-49-(2-carbo xyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-3 4-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethy l)-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,6 3,66,69,72,75,78,81,87,90,93,96-triacontaoxo-64-(phenylmethyl)-40,67,94-tri(pr opan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,4 7,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.41 3,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13R,16S,22 S,25S,28S,31S,34S,37R,40S,43< I>S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88 S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-o xoethyl)-64-benzyl-22,88-bis[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(c arboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34-[(4-h ydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3- ylmethyl)-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54, 57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)- 2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29 ,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahex acyclo[50.44.4.413,58.437,79.016,20.082, 86]octahectan-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4 9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-am inobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,88-bis[(2S)-butan-2-yl]-4 9-(2-carboxyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydrox ymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol -3-ylmethyl)-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51, 54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-y l)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53, 56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437 ,79.016,20.082,86]octahectan-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4 9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-az anylbutyl)-46,61-bis(2-azanyl-2-oxidanylidene-ethyl)-22,88-bis[(2S)-butan-2-yl ]-4,70-bis(hydroxymethyl)-28-(2-hydroxy-2-oxoethyl)-49-(3-hydroxy-3-oxopropyl) -34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmet hyl)-76-(2-methylpropyl)-73-[(1R)-1-oxidanylethyl]-3,6,9,12,15,21,24,27,30,33, 36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(oxida nylidene)-64-(phenylmethyl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexath ia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80, 86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta n-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4 9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-am inobutyl)-46,61-bis(2-amino-2-keto-ethyl)-64-benzyl-49-(2-carboxyethyl)-28-(ca rboxymethyl)-34-(4-hydroxybenzyl)-73-[(1R)-1-hydroxyethyl]-31-(1H-imidazol-5-y lmethyl)-91-(1H-indol-3-ylmethyl)-76-isobutyl-40,67,94-triisopropyl-3,6,9,12,1 5,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-t riacontaketo-4,70-dimethylol-22,88-bis[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99- hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74, 77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]oct ahectan-7-yl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C148H220N38O42S6/c1-14-75(11)117-147(227)185-49-2 7-36-106(185)141(221)176-100-64-229-230-66-102-136(216)161-85(33-21-24-46-149) 121(201)173-101-65-231-234-69-105(175-134(214)98(62-187)171-122(202)88(42-44-1 11(194)195)158-110(193)61-156-120(100)200)140(220)181-115(73(7)8)144(224)170-9 3(54-80-59-155-84-32-20-19-31-83(80)84)133(213)183-118(76(12)15-2)148(228)186- 50-28-37-107(186)142(222)177-103(138(218)163-90(51-71(3)4)132(212)184-119(77(1 3)189)146(226)172-99(63-188)135(215)180-114(72(5)6)143(223)169-92(52-78-29-17- 16-18-30-78)127(207)167-96(57-109(153)192)130(210)174-102)67-232-233-68-104(17 8-145(225)116(74(9)10)179-124(204)86(34-22-25-47-150)159-129(209)95(56-108(152 )191)166-123(203)89(162-137(101)217)43-45-112(196)197)139(219)164-91(53-79-38- 40-82(190)41-39-79)126(206)165-94(55-81-60-154-70-157-81)128(208)168-97(58-113 (198)199)131(211)160-87(125(205)182-117)35-23-26-48-151/h16-20,29-32,38-41,59- 60,70-77,85-107,114-119,155,187-190H,14-15,21-28,33-37,42-58,61-69,149-151H2,1 -13H3,(H2,152,191)(H2,153,192)(H,154,157)(H,156,200)(H,158,193)(H,159,209)(H,1 60,211)(H,161,216)(H,162,217)(H,163,218)(H,164,219)(H,165,206)(H,166,203)(H,16 7,207)(H,168,208)(H,169,223)(H,170,224)(H,171,202)(H,172,226)(H,173,201)(H,174 ,210)(H,175,214)(H,176,221)(H,177,222)(H,178,225)(H,179,204)(H,180,215)(H,181, 220)(H,182,205)(H,183,213)(H,184,212)(H,194,195)(H,196,197)(H,198,199)/t75-,76 -,77+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,10 2-,103-,104-,105-,106-,107-,114-,115-,116-,117-,118-,119-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OQFFATFPYICMLY-WHBDPGKYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -106, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3394.4605151" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C148H220N38O42S6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3396.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C( =O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(C(=O)N1)CCCCN)CC(=O)O)CC7=CN=CN7)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)C(NC( =O)C(NC5=O)CCC(=O)O)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(C(=O)NC(C(=O)N4)CC(=O)N)CC9=CC=CC=C9)C(C)C)CO)C(C)O)CC(C)C)C(C)CC)CC1=CNC2=C C=CC=C21)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CCCCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O )N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[ C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C (=O)N1)CCCCN)CC(=O)O)CC7=CN=CN7)CC8=CC=C(C=C8)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(= O)[C@@H](NC(=O)[C@@H](NC5=O)CCC(=O)O)CC(=O)N)CCCCN)C(C)C)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)N[C@H](C(=O)N4)CC(=O)N)CC9=CC=CC=C 9)C(C)C)CO)[C@@H](C)O)CC(C)C)[C@@H](C)CC)CC1=CNC2=CC=CC=C21)C(C)C)NC(=O)[C@@H] (NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)CO)CCCCN" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 141, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3393.4571602" } }, count { heavy-atom 234, 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 -1 } } }