PC-Compounds ::= { { id { id cid 44566284 }, 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 }, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 38, 39, 40, 40, 41, 42, 43, 44, 45, 45, 46, 47, 47, 48, 49, 50, 51, 51, 52, 53, 53, 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, 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, 92, 93, 93, 93, 94, 94, 94, 94, 95, 95, 95, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 101, 101, 101, 102, 102, 102, 103, 103, 103, 105, 105, 105, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 123, 124, 126, 126, 127, 127, 127, 129, 129, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 135, 135, 135, 136, 136, 137, 137, 137, 138, 139, 140, 140, 140, 141, 141, 142, 142, 143, 143, 143, 143, 144, 144, 146, 146, 146, 147, 149, 149, 150, 150, 150, 151, 151, 152, 152, 153, 153, 154, 154, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 163, 163, 163, 164, 164, 164, 165, 165, 165, 169, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 172, 174, 174, 175, 175, 175, 177, 177, 178, 178, 180, 180, 181, 181, 182, 182, 182, 184, 184, 184, 185, 185, 185, 186, 186, 186, 187, 187, 187, 189, 189, 190, 190, 194, 195, 195, 196, 196, 197, 197, 197, 199, 199, 199, 201, 201, 202, 202, 202, 203, 203, 204, 204, 205, 205, 206, 206, 206, 207, 207, 208, 208, 208, 209, 209, 209, 210, 210, 211, 211, 212, 212, 213, 213, 214, 214, 214, 215, 215, 215, 216, 216, 216, 217, 217, 217, 220, 220, 223, 223, 223, 228, 228, 229, 229, 230, 230, 230, 231, 231, 232, 232, 233, 233, 234, 234, 235, 235, 235, 237, 238, 238, 238 }, aid2 { 2, 126, 152, 6, 180, 5, 201, 203, 220, 100, 104, 106, 107, 114, 121, 315, 122, 125, 128, 138, 145, 147, 148, 155, 381, 155, 167, 399, 162, 174, 412, 166, 167, 168, 181, 417, 173, 176, 179, 183, 188, 191, 192, 193, 200, 442, 194, 198, 207, 445, 218, 219, 221, 222, 233, 446, 224, 234, 447, 225, 226, 227, 236, 448, 239, 240, 451, 240, 92, 100, 252, 93, 107, 256, 96, 114, 262, 106, 111, 272, 101, 122, 274, 104, 116, 275, 123, 124, 291, 113, 138, 292, 125, 131, 294, 120, 147, 300, 128, 133, 302, 118, 305, 306, 145, 158, 329, 144, 166, 331, 148, 182, 343, 150, 176, 347, 157, 168, 348, 149, 194, 353, 160, 173, 357, 156, 191, 363, 165, 179, 362, 159, 192, 365, 162, 184, 368, 169, 193, 374, 183, 214, 392, 186, 218, 395, 198, 199, 396, 187, 219, 397, 188, 217, 398, 205, 224, 418, 215, 221, 419, 206, 225, 420, 209, 222, 421, 208, 226, 424, 216, 227, 425, 204, 439, 440, 239, 449, 450, 95, 104, 241, 98, 100, 242, 96, 102, 105, 243, 97, 244, 245, 106, 246, 109, 110, 247, 99, 248, 249, 108, 250, 251, 103, 107, 253, 115, 254, 255, 112, 257, 258, 259, 260, 261, 118, 263, 264, 265, 266, 267, 268, 269, 270, 119, 125, 271, 117, 123, 114, 121, 273, 276, 277, 278, 126, 128, 279, 124, 130, 280, 281, 129, 282, 283, 122, 127, 284, 132, 285, 286, 134, 287, 288, 135, 289, 290, 141, 142, 136, 293, 140, 145, 295, 296, 297, 298, 137, 148, 299, 139, 301, 155, 303, 304, 139, 307, 151, 308, 309, 149, 310, 167, 311, 312, 153, 313, 154, 314, 144, 146, 316, 317, 162, 318, 163, 164, 319, 156, 320, 321, 152, 168, 322, 177, 178, 323, 324, 161, 325, 161, 326, 327, 328, 171, 173, 330, 180, 183, 332, 166, 172, 333, 174, 179, 334, 335, 336, 337, 338, 339, 340, 341, 170, 188, 342, 176, 181, 344, 175, 345, 346, 189, 349, 350, 190, 351, 352, 197, 354, 185, 355, 356, 195, 358, 196, 359, 360, 361, 202, 364, 198, 366, 367, 193, 369, 370, 204, 371, 372, 192, 201, 373, 191, 203, 375, 210, 211, 212, 213, 205, 200, 376, 200, 377, 378, 379, 380, 207, 221, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 393, 394, 220, 222, 400, 235, 401, 218, 233, 402, 219, 234, 403, 228, 404, 229, 405, 231, 406, 232, 407, 227, 408, 409, 224, 230, 411, 223, 226, 410, 225, 413, 414, 415, 416, 238, 422, 423, 236, 426, 236, 427, 239, 428, 429, 237, 430, 237, 431, 432, 433, 434, 435, 436, 437, 438, 441, 240, 443, 444 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, single, single, double, single, single, double, single, single, double, double, double, single, single, double, double, double, double, double, double, double, double, single, single, double, double, single, single, double, double, double, double, single, single, double, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 92, above 55, top 95, bottom 104, below 241, parity clockwise, type tetrahedral }, tetrahedral { center 93, above 56, top 98, bottom 100, below 242, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 96, top 105, bottom 102, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 57, top 94, bottom 106, below 246, parity clockwise, type tetrahedral }, tetrahedral { center 101, above 59, top 103, bottom 107, below 253, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 58, top 119, bottom 125, below 271, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 62, top 121, bottom 114, below 273, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 60, top 126, bottom 128, below 279, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 64, top 127, bottom 122, below 284, parity counterclockwise, type tetrahedral }, tetrahedral { center 121, above 12, top 113, bottom 132, below 285, parity clockwise, type tetrahedral }, tetrahedral { center 131, above 63, top 140, bottom 145, below 295, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 65, top 137, bottom 148, below 299, parity clockwise, type tetrahedral }, tetrahedral { center 144, above 68, top 143, bottom 162, below 318, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 70, top 152, bottom 168, below 322, parity clockwise, type tetrahedral }, tetrahedral { center 157, above 71, top 171, bottom 173, below 330, parity clockwise, type tetrahedral }, tetrahedral { center 158, above 67, top 180, bottom 183, below 332, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 76, top 172, bottom 166, below 333, parity counterclockwise, type tetrahedral }, tetrahedral { center 160, above 73, top 174, bottom 179, below 334, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 75, top 170, bottom 188, below 342, parity clockwise, type tetrahedral }, tetrahedral { center 169, above 78, top 181, bottom 176, below 344, parity counterclockwise, type tetrahedral }, tetrahedral { center 174, above 24, top 160, bottom 197, below 354, parity clockwise, type tetrahedral }, tetrahedral { center 181, above 28, top 169, bottom 202, below 364, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 80, top 201, bottom 192, below 373, parity counterclockwise, type tetrahedral }, tetrahedral { center 187, above 82, top 203, bottom 191, below 375, parity counterclockwise, type tetrahedral }, tetrahedral { center 199, above 81, top 207, bottom 221, below 382, parity clockwise, type tetrahedral }, tetrahedral { center 206, above 86, top 220, bottom 222, below 400, parity clockwise, type tetrahedral }, tetrahedral { center 207, above 40, top 199, bottom 235, below 401, parity clockwise, type tetrahedral }, tetrahedral { center 208, above 88, top 233, bottom 218, below 402, parity counterclockwise, type tetrahedral }, tetrahedral { center 209, above 87, top 234, bottom 219, below 403, parity counterclockwise, type tetrahedral }, tetrahedral { center 215, above 85, top 224, bottom 230, below 411, parity clockwise, type tetrahedral }, tetrahedral { center 216, above 89, top 223, bottom 226, below 410, parity clockwise, 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 }, conformers { { x { { 195839, 10, -4 }, { 205179, 10, -4 }, { 539467, 10, -4 }, { 266777, 10, -4 }, { 258437, 10, -4 }, { 544436, 10, -4 }, { 146886, 10, -4 }, { 157908, 10, -4 }, { 342875, 10, -4 }, { 15062, 10, -3 }, { 252412, 10, -4 }, { 210372, 10, -4 }, { 168402, 10, -4 }, { 427387, 10, -4 }, { 148447, 10, -4 }, { 166642, 10, -4 }, { 496004, 10, -4 }, { 196871, 10, -4 }, { 82189, 10, -4 }, { 178423, 10, -4 }, { 164714, 10, -4 }, { 49439, 10, -3 }, { 297158, 10, -4 }, { 409974, 10, -4 }, { 303358, 10, -4 }, { 486, 10, -1 }, { 251878, 10, -4 }, { 270275, 10, -4 }, { 342345, 10, -4 }, { 247528, 10, -4 }, { 426923, 10, -4 }, { 512428, 10, -4 }, { 495661, 10, -4 }, { 230643, 10, -4 }, { 294724, 10, -4 }, { 277296, 10, -4 }, { 66107, 10, -4 }, { 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10, -4 }, { -92133, 10, -4 }, { -45325, 10, -4 }, { -41305, 10, -4 }, { -15378, 10, -4 }, { -24122, 10, -4 }, { -23467, 10, -4 }, { -193105, 10, -4 }, { -200545, 10, -4 }, { -129452, 10, -4 }, { -157427, 10, -4 }, { -29628, 10, -4 }, { -23884, 10, -4 }, { -1251, 10, -4 }, { -89298, 10, -4 }, { -41981, 10, -4 }, { -281264, 10, -4 }, { 9002, 10, -3 }, { 99276, 10, -4 }, { -15279, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 61, 61, 92, 93, 94, 96, 101, 111, 112, 112, 113, 116, 117, 117, 120, 121, 124, 129, 129, 130, 131, 133, 134, 136, 141, 142, 144, 150, 151, 151, 153, 154, 157, 158, 159, 160, 165, 169, 174, 177, 178, 181, 186, 187, 189, 189, 190, 190, 195, 196, 199, 206, 207, 208, 209, 210, 211, 212, 213, 215, 216, 228, 229, 231, 232 }, aid2 { 123, 124, 95, 98, 105, 246, 103, 119, 117, 123, 273, 279, 124, 130, 127, 12, 134, 141, 142, 136, 140, 137, 139, 139, 153, 154, 143, 322, 177, 178, 161, 161, 171, 332, 172, 334, 170, 344, 24, 195, 196, 28, 373, 375, 210, 211, 212, 213, 200, 200, 382, 400, 40, 233, 234, 228, 229, 231, 232, 230, 223, 236, 236, 237, 237 } } } } } }, 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 { 806, 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 56 }, { 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 48 }, { 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 40 }, { 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 '00000371F07FFE007000000000000000000000000001600000003060 C183000000005801F400001E04100800000D3CE5DE06BECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000 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,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5 5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-aminobutyl)-37-(2- amino-2-oxo-ethyl)-52,73-dibenzyl-64-(2-carboxyethyl)-55-(carboxymethyl)-34,46 ,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-bis[(4-hydr oxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-22,76-diisobutyl-49-[(1S)-1-methylp ropyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74 ,77,80,83,86,89,92,95,98-tritriacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12, 15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90, 93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-13-yl]pro panoic 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,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5 5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-aminobutyl)-37-(2- amino-2-oxoethyl)-49-[(2S)-butan-2-yl]-64-(2-carboxyethyl)-55-(carboxymethyl)- 34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-bis[(4 -hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-22,76-bis(2-methylpropyl)-2,5, 8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,8 6,89,92,95,98-tritriacontaoxo-52,73-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-hexat hia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78 ,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahec tan-13-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,7R,13S,16S,19 S,22S,25R,28S,34S,37R,46S,49< I>S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,9 4-bis(4-aminobutyl)-37-(2-amino-2-oxoethyl)-52,73-dibenzyl-49-[(2S)-but an-2-yl]-64-(2-carboxyethyl)-55-(carboxymethyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]- 16-(1H-indol-3-ylmethyl)-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23 ,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tr itriacontaoxo-1a,2a,5a,6a,9a,10a-hex athia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75, 78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-13-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,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5 5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-aminobutyl)-37-(2- amino-2-oxoethyl)-52,73-dibenzyl-49-[(2S)-butan-2-yl]-64-(2-carboxyethyl)-55-( carboxymethyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethy l)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-22,76-bis(2-met hylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,7 1,74,77,80,83,86,89,92,95,98-tritriacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9 ,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87 ,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-13-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,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5 5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-azanylbutyl)-37-(2 -azanyl-2-oxidanylidene-ethyl)-49-[(2S)-butan-2-yl]-4,67-bis(hydroxymethyl)-55 -(2-hydroxy-2-oxoethyl)-64-(3-hydroxy-3-oxopropyl)-28,88-bis[(4-hydroxyphenyl) methyl]-16-(1H-indol-3-ylmethyl)-22,76-bis(2-methylpropyl)-34,46,82,91-tetraki s[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56, 59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontakis(oxidanylidene)-52,73 -bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,3 6,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaz atetracyclo[56.41.4.47,70.425,85]hendecahectan-13-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,7R,13S,16S,19S,22S,25R,28S,34S,37R,46S,49S,52S,5 5S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-19,94-bis(4-aminobutyl)-37-(2- amino-2-keto-ethyl)-52,73-dibenzyl-64-(2-carboxyethyl)-55-(carboxymethyl)-28,8 8-bis(4-hydroxybenzyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-16-(1H-indol- 3-ylmethyl)-22,76-diisobutyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,5 3,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaketo-4,67-dimethylo l-49-[(1S)-1-methylpropyl]-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27 ,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritr iacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-13-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/C149H211N37O48S6/c1-11-73(6)119-145(230)173-95(49 -79-26-16-13-17-27-79)135(220)172-99(54-118(207)208)137(222)177-102-65-235-237 -67-104-141(226)176-101(64-188)139(224)178-103-66-236-238-69-106(180-140(225)1 00(63-187)175-132(217)90(41-43-117(205)206)162-111(198)59-159-128(102)213)143( 228)169-94(48-78-24-14-12-15-25-78)134(219)166-91(46-71(2)3)125(210)157-61-114 (201)184-121(75(8)190)147(232)181-107(144(229)170-96(51-81-34-38-84(194)39-35- 81)138(223)186-123(77(10)192)148(233)165-87(30-20-22-44-150)124(209)156-60-112 (199)163-104)70-240-239-68-105(179-133(218)92(47-72(4)5)167-130(215)88(31-21-2 3-45-151)164-136(221)97(52-82-55-153-86-29-19-18-28-85(82)86)171-131(216)89(40 -42-116(203)204)161-110(197)58-160-129(103)214)142(227)168-93(50-80-32-36-83(1 93)37-33-80)126(211)158-62-115(202)183-120(74(7)189)146(231)174-98(53-108(152) 195)127(212)155-56-109(196)154-57-113(200)182-122(76(9)191)149(234)185-119/h12 -19,24-29,32-39,55,71-77,87-107,119-123,153,187-194H,11,20-23,30-31,40-54,56-7 0,150-151H2,1-10H3,(H2,152,195)(H,154,196)(H,155,212)(H,156,209)(H,157,210)(H, 158,211)(H,159,213)(H,160,214)(H,161,197)(H,162,198)(H,163,199)(H,164,221)(H,1 65,233)(H,166,219)(H,167,215)(H,168,227)(H,169,228)(H,170,229)(H,171,216)(H,17 2,220)(H,173,230)(H,174,231)(H,175,217)(H,176,226)(H,177,222)(H,178,224)(H,179 ,218)(H,180,225)(H,181,232)(H,182,200)(H,183,202)(H,184,201)(H,185,234)(H,186, 223)(H,203,204)(H,205,206)(H,207,208)/t73-,74+,75+,76+,77+,87-,88-,89-,90-,91- ,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,119-, 120-,121-,122-,123-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IXNJUPHEHRRQGX-DWDQKXESSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -104, 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 "3479.3565035" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C149H211N37O48S6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3480.9" }, { 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)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSC C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC( C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(= O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)CCC(=O)O)CC6=CNC7=CC=CC=C76)CCCCN)CC(C)C)C(=O )NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)CCCCN)C(C)O)CC8=CC=C(C=C8)O)C(C)O)CC(C)C)CC 9=CC=CC=C9)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1" }, { 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)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C @H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C @H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N CC(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(= O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CCC(=O)O)CC6=CNC7 =CC=CC=C76)CCCCN)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)CCC CN)[C@@H](C)O)CC8=CC=C(C=C8)O)[C@@H](C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)[C@@H](NC(= O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1" }, { 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 { 15, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3478.3531487" } }, count { heavy-atom 240, atom-chiral 31, atom-chiral-def 31, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }