PC-Compounds ::= { { id { id cid 44575206 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418 }, element { s, s, s, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42, 42, 43, 44, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 86, 87, 87, 87, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 94, 94, 94, 96, 96, 96, 97, 97, 97, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 103, 103, 103, 104, 104, 104, 105, 105, 106, 106, 106, 107, 107, 109, 109, 109, 110, 110, 110, 111, 112, 112, 112, 113, 113, 114, 114, 114, 116, 116, 117, 117, 118, 119, 119, 120, 120, 120, 122, 122, 122, 123, 123, 123, 124, 124, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 132, 132, 133, 133, 134, 134, 134, 135, 135, 136, 137, 137, 138, 139, 139, 140, 140, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 147, 147, 148, 148, 148, 150, 150, 150, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 157, 157, 157, 160, 160, 160, 163, 163, 163, 165, 165, 165, 166, 166, 167, 167, 167, 169, 169, 169, 170, 170, 171, 171, 171, 172, 172, 172, 173, 173, 173, 174, 174, 174, 175, 176, 176, 177, 177, 178, 179, 179, 179, 180, 180, 181, 181, 181, 182, 182, 183, 183, 186, 186, 186, 187, 187, 189, 189, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 197, 197, 197, 198, 198, 199, 199, 200, 200, 200, 201, 202, 202, 204, 204, 204, 206, 206, 206, 208, 208, 209, 209, 209, 210, 210, 211, 211, 211, 212, 212 }, aid2 { 3, 107, 4, 113, 134, 143, 6, 146, 181, 88, 93, 95, 98, 102, 108, 111, 115, 118, 121, 131, 137, 318, 136, 141, 142, 149, 151, 156, 158, 159, 161, 162, 166, 365, 164, 170, 371, 168, 175, 178, 184, 392, 187, 398, 184, 185, 188, 195, 196, 203, 410, 201, 207, 210, 416, 82, 84, 88, 87, 91, 95, 86, 102, 233, 93, 101, 237, 94, 111, 241, 98, 106, 248, 105, 118, 259, 108, 112, 260, 115, 130, 273, 116, 131, 274, 119, 136, 277, 121, 127, 278, 135, 151, 304, 142, 148, 310, 139, 158, 313, 140, 156, 314, 141, 152, 315, 149, 153, 320, 150, 164, 327, 155, 161, 329, 147, 175, 330, 157, 178, 341, 162, 174, 342, 168, 171, 344, 159, 352, 353, 182, 185, 368, 176, 205, 372, 180, 201, 381, 183, 196, 383, 188, 194, 384, 195, 197, 390, 202, 207, 399, 205, 408, 409, 205, 411, 208, 412, 413, 212, 417, 418, 83, 93, 213, 85, 214, 215, 85, 216, 217, 218, 219, 88, 90, 220, 89, 98, 221, 92, 222, 223, 97, 99, 224, 92, 225, 226, 227, 228, 95, 96, 229, 100, 103, 230, 104, 231, 232, 234, 235, 236, 109, 238, 239, 107, 108, 240, 105, 242, 243, 244, 245, 246, 247, 110, 249, 113, 115, 250, 251, 252, 253, 254, 255, 117, 256, 257, 116, 114, 121, 258, 261, 262, 120, 123, 263, 264, 265, 124, 125, 119, 122, 266, 126, 267, 268, 128, 129, 269, 270, 271, 272, 132, 275, 133, 276, 279, 280, 281, 137, 141, 282, 283, 284, 285, 286, 287, 288, 142, 289, 290, 135, 138, 291, 138, 292, 139, 293, 294, 144, 295, 140, 145, 296, 297, 149, 298, 146, 299, 147, 300, 301, 159, 302, 303, 305, 306, 307, 308, 309, 162, 311, 154, 161, 312, 151, 160, 316, 166, 168, 317, 164, 165, 319, 169, 321, 322, 156, 170, 323, 158, 163, 324, 167, 325, 326, 172, 173, 328, 177, 331, 332, 333, 334, 176, 335, 336, 184, 337, 338, 339, 340, 179, 188, 343, 345, 346, 347, 348, 349, 350, 185, 187, 351, 183, 354, 355, 189, 190, 180, 191, 192, 356, 186, 357, 182, 358, 359, 195, 360, 361, 362, 193, 363, 364, 366, 367, 198, 369, 199, 370, 373, 374, 375, 376, 377, 378, 200, 379, 380, 196, 206, 382, 204, 207, 385, 203, 386, 203, 387, 208, 388, 389, 202, 210, 391, 209, 393, 394, 395, 396, 397, 400, 401, 211, 402, 403, 404, 405, 212, 406, 407, 414, 415 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, single, single, double, single, single, double, double, double, single, single, single, single, double, double, double, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 82, above 46, top 83, bottom 93, below 213, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 48, top 90, bottom 88, below 220, parity counterclockwise, type tetrahedral }, tetrahedral { center 87, above 47, top 89, bottom 98, below 221, parity clockwise, type tetrahedral }, tetrahedral { center 90, above 86, top 97, bottom 99, below 224, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 50, top 96, bottom 95, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 94, top 103, bottom 100, below 230, parity counterclockwise, type tetrahedral }, tetrahedral { center 101, above 49, top 107, bottom 108, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 52, top 110, bottom 102, below 249, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 51, top 113, bottom 115, below 250, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 53, top 114, bottom 121, below 258, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 112, top 123, bottom 120, below 263, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 56, top 122, bottom 118, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 127, above 57, top 137, bottom 141, below 282, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 58, top 144, bottom 131, below 295, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 18, top 127, bottom 145, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 60, top 134, bottom 149, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 61, top 146, bottom 136, below 299, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 66, top 143, bottom 162, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 59, top 154, bottom 161, below 312, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 64, top 160, bottom 151, below 316, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 62, top 166, bottom 168, below 317, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 63, top 165, bottom 164, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 155, above 65, top 170, bottom 156, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 67, top 163, bottom 158, below 324, parity counterclockwise, type tetrahedral }, tetrahedral { center 171, above 69, top 179, bottom 188, below 343, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 68, top 187, bottom 185, below 351, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 73, top 186, bottom 178, below 357, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 71, top 181, bottom 195, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 194, above 75, top 206, bottom 196, below 382, parity counterclockwise, type tetrahedral }, tetrahedral { center 197, above 76, top 204, bottom 207, below 385, parity clockwise, type tetrahedral }, tetrahedral { center 202, above 77, top 210, bottom 201, below 391, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418 }, conformers { { x { { 126667, 10, -4 }, { 25, 10, -1 }, { 94546, 10, -4 }, { 28571, 10, -4 }, { 8, 10, 0 }, { 4, 10, 0 }, { 142857, 10, -4 }, { 138182, 10, -4 }, { 65454, 10, -4 }, { 36364, 10, -4 }, { 141538, 10, -4 }, { 14, 10, 0 }, { 46667, 10, -4 }, { 104, 10, -1 }, { 141538, 10, -4 }, { 145, 10, -1 }, { 11429, 10, -4 }, { 12, 10, 0 }, { 125714, 10, -4 }, { 8889, 10, -4 }, { 85714, 10, -4 }, { 109091, 10, -4 }, { 102857, 10, -4 }, { 9, 10, 0 }, { 109091, 10, -4 }, { 2, 10, 0 }, { 94546, 10, -4 }, { 6667, 10, -4 }, { 33333, 10, -4 }, { 1, 10, 1 }, { 104615, 10, -4 }, { 8, 10, -1 }, { 5, 10, -1 }, { 72, 10, -1 }, { 95, 10, -1 }, { 36364, 10, -4 }, { 105, 10, -1 }, { 8, 10, -1 }, { 6667, 10, -4 }, { 5, 10, 0 }, { 7273, 10, -4 }, { 8, 10, 0 }, { 62857, 10, -4 }, { 65454, 10, -4 }, { 51429, 10, -4 }, { 154286, 10, -4 }, { 33333, 10, -4 }, { 153846, 10, -4 }, { 152727, 10, -4 }, { 4, 10, 0 }, { 36364, 10, -4 }, { 153846, 10, -4 }, { 153333, 10, -4 }, { 85, 10, -1 }, { 44444, 10, -4 }, { 148571, 10, -4 }, { 155, 10, -1 }, { 125714, 10, -4 }, { 86667, 10, -4 }, { 123636, 10, -4 }, { 6, 10, 0 }, { 5, 10, -1 }, { 123636, 10, -4 }, { 113333, 10, -4 }, { 72, 10, -1 }, { 6154, 10, -4 }, { 88, 10, -1 }, { 6154, 10, -4 }, { 6667, 10, -4 }, { 6, 10, 0 }, { 11429, 10, -4 }, { 133333, 10, -4 }, { 74286, 10, -4 }, { 5714, 10, -4 }, { 7273, 10, -4 }, { 7, 10, 0 }, { 8, 10, 0 }, { 1, 10, 1 }, { 14, 10, 0 }, { 65454, 10, -4 }, { 4, 10, 0 }, { 136, 10, -1 }, { 109091, 10, -4 }, { 152, 10, -1 }, { 152727, 10, -4 }, { 142857, 10, -4 }, { 50909, 10, -4 }, { 145, 10, -1 }, { 46667, 10, -4 }, { 135, 10, -1 }, { 46667, 10, -4 }, { 73333, 10, -4 }, { 123636, 10, -4 }, { 8, 10, 0 }, { 6, 10, 0 }, { 56, 10, -1 }, { 108571, 10, -4 }, { 50909, 10, -4 }, { 12, 10, 0 }, { 55, 10, -1 }, { 138182, 10, -4 }, { 14, 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{ -49275, 10, -3 }, { -302803, 10, -4 }, { -295103, 10, -4 }, { -12, 10, 0 }, { -198, 10, -1 }, { -26, 10, 0 }, { -134997, 10, -4 }, { -1358, 10, -2 }, { -3215, 10, -2 }, { -33808, 10, -3 }, { -3215, 10, -2 }, { -178, 10, -1 }, { -1815, 10, -2 }, { -332009, 10, -4 }, { -309817, 10, -4 }, { -168503, 10, -4 }, { -16136, 10, -3 }, { -192322, 10, -4 }, { -206973, 10, -4 }, { -169041, 10, -4 }, { -183185, 10, -4 }, { -6235, 10, -2 }, { -6215, 10, -2 }, { -5615, 10, -2 }, { -618, 10, -1 }, { -3615, 10, -2 }, { -358, 10, -1 }, { -18941, 10, -3 }, { -202725, 10, -4 }, { -2415, 10, -2 }, { -24, 10, 0 }, { -2435, 10, -2 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down }, aid1 { 82, 86, 87, 90, 94, 96, 101, 105, 106, 112, 114, 117, 117, 119, 124, 125, 127, 132, 133, 135, 137, 139, 140, 147, 148, 150, 152, 153, 155, 157, 171, 174, 177, 177, 180, 182, 189, 190, 194, 197, 198, 199, 202 }, aid2 { 83, 88, 89, 99, 95, 103, 107, 110, 113, 121, 123, 124, 125, 122, 132, 133, 141, 138, 138, 144, 18, 134, 146, 143, 154, 160, 166, 165, 170, 163, 179, 187, 189, 190, 186, 181, 198, 199, 206, 204, 203, 203, 210 } } } } } }, 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 { 701, 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 48 }, { 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 41 }, { 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 36 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003060 00000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020 000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000 000000000000000000'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,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 -(2-amino-2-oxo-ethyl)-91-benzyl-31-(3-guanidinopropyl)-73-[(1R)-1-hydroxyethy l]-4,46,55,70-tetrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-40,67,94-tr iisopropyl-64-methyl-22,76-bis[(1S)-1-methylpropyl]-88-[(1R)-1-methylpropyl]-3 ,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,9 0,93,96-triacontaoxo-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 "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,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 -(2-amino-2-oxoethyl)-22,76-bis[(2S)-butan-2-yl]-88-[(2R)-butan-2-yl]-31-(3-ca rbamimidamidopropyl)-73-[(1R)-1-hydroxyethyl]-4,46,55,70-tetrakis(hydroxymethy l)-34-[(4-hydroxyphenyl)methyl]-64-methyl-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-91-(phenylmeth yl)-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-triacontazah exacyclo[50.44.4.413,58.437,79.016,20.082,86]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,28S,31S,34S,37R,40S,43S,46< I>S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94 S)-43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-91-benzyl-22,76-bis[(2< I>S)-butan-2-yl]-88-[(2R)-butan-2-yl]-31-(3-carbamimidamidopropyl)- 73-[(1R)-1-hydroxyethyl]-4,46,55,70-tetrakis(hydroxymethyl)-34-[(4-hydr oxyphenyl)methyl]-64-methyl-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)-2< I>a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,3 2,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexac yclo[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,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 -(2-amino-2-oxoethyl)-91-benzyl-22,76-bis[(2S)-butan-2-yl]-88-[(2R)-butan-2-yl ]-31-(3-carbamimidamidopropyl)-73-[(1R)-1-hydroxyethyl]-4,46,55,70-tetrakis(hy droxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-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-40,6 7,94-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-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,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-azanylbutyl)-2 8-(2-azanyl-2-oxidanylidene-ethyl)-22,76-bis[(2S)-butan-2-yl]-88-[(2R)-butan-2 -yl]-31-(3-carbamimidamidopropyl)-4,46,55,70-tetrakis(hydroxymethyl)-34-[(4-hy droxyphenyl)methyl]-64-methyl-73-[(1R)-1-oxidanylethyl]-3,6,9,12,15,21,24,27,3 0,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis( oxidanylidene)-91-(phenylmethyl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-h exathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,7 7,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octa hectan-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,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 -(2-amino-2-keto-ethyl)-91-benzyl-31-(3-guanidinopropyl)-34-(4-hydroxybenzyl)- 73-[(1R)-1-hydroxyethyl]-40,67,94-triisopropyl-3,6,9,12,15,21,24,27,30,33,36,3 9,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-64-methy l-4,46,55,70-tetramethylol-22,76-bis[(1S)-1-methylpropyl]-88-[(1R)-1-methylpro pyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,5 3,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.4 37,79.016,20.082,86]octahectan-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/C131H206N36O39S6/c1-15-65(10)100-127(203)165-103( 69(14)172)128(204)153-83(55-171)116(192)161-97(62(4)5)124(200)141-68(13)104(18 0)138-49-94(176)143-85-57-208-207-56-84-106(182)140-50-93(175)142-76(39-40-96( 178)179)109(185)151-81(53-169)114(190)155-88-60-211-209-58-86(154-115(191)82(5 4-170)152-117(85)193)118(194)146-73(30-21-23-41-132)108(184)150-80(52-168)113( 189)145-74(31-22-24-42-133)110(186)160-99(64(8)9)126(202)158-87(59-210-212-61- 89(121(197)163-100)157-123(199)91-34-27-45-167(91)130(206)102(67(12)17-3)164-1 12(188)78(46-70-28-19-18-20-29-70)149-125(201)98(63(6)7)162-120(88)196)119(195 )147-77(47-71-35-37-72(173)38-36-71)111(187)144-75(32-25-43-137-131(135)136)10 7(183)148-79(48-92(134)174)105(181)139-51-95(177)159-101(66(11)16-2)129(205)16 6-44-26-33-90(166)122(198)156-84/h18-20,28-29,35-38,62-69,73-91,97-103,168-173 H,15-17,21-27,30-34,39-61,132-133H2,1-14H3,(H2,134,174)(H,138,180)(H,139,181)( H,140,182)(H,141,200)(H,142,175)(H,143,176)(H,144,187)(H,145,189)(H,146,194)(H ,147,195)(H,148,183)(H,149,201)(H,150,184)(H,151,185)(H,152,193)(H,153,204)(H, 154,191)(H,155,190)(H,156,198)(H,157,199)(H,158,202)(H,159,177)(H,160,186)(H,1 61,192)(H,162,196)(H,163,197)(H,164,188)(H,165,203)(H,178,179)(H4,135,136,137) /t65-,66-,67+,68-,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-, 87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KNNKLNZUUUBNAO-KERYQHGTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3100.3600728" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C131H206N36O39S6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3101.7" }, { 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)NC(C(=O)NC(C(=O)NCC(=O)NC2CSS CC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C (C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)CC(=O) N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O )C)C(C)C)CO)C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "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](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]4 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)N[C@@H](CSSC[C @@H](C(=O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C )C)CC6=CC=CC=C6)[C@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C @H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C )C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)C)C(C)C)CO)[C@@H](C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 132, 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 "3099.3567179" } }, count { heavy-atom 212, atom-chiral 31, atom-chiral-def 31, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }