PC-Compounds ::= { { id { id cid 44592648 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 34, 35, 36, 37, 38, 38, 39, 40, 41, 42, 42, 43, 44, 45, 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, 79, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 86, 88, 88, 88, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 94, 94, 94, 95, 95, 95, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100, 102, 102, 102, 103, 105, 105, 105, 106, 106, 107, 107, 107, 108, 108, 109, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 120, 121, 121, 122, 122, 122, 123, 123, 123, 124, 126, 126, 126, 127, 127, 128, 128, 129, 129, 129, 130, 131, 131, 132, 132, 133, 134, 134, 135, 135, 136, 136, 137, 137, 139, 139, 140, 140, 141, 141, 142, 143, 143, 143, 145, 145, 145, 147, 148, 148, 148, 149, 150, 150, 152, 152, 152, 153, 153, 153, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 157, 158, 158, 159, 159, 159, 160, 160, 160, 162, 162, 162, 165, 165, 165, 166, 166, 167, 167, 167, 168, 168, 168, 170, 170, 170, 171, 172, 172, 173, 173, 175, 175, 175, 176, 176, 176, 177, 177, 177, 178, 178, 178, 180, 180, 180, 181, 181, 182, 182, 182, 183, 183, 183, 184, 184, 185, 185, 186, 186, 187, 188, 188, 188, 190, 190, 190, 193, 193, 193, 195, 195, 195, 196, 196, 197, 198, 198, 199, 199, 199, 200, 200, 201, 201, 202, 202, 204, 204, 204, 205, 205, 205, 208, 208, 209, 209, 209, 210, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 213, 216, 216 }, aid2 { 2, 100, 129, 4, 121, 155, 6, 141, 177, 87, 89, 93, 101, 103, 104, 109, 114, 124, 125, 130, 137, 312, 138, 144, 146, 147, 149, 151, 166, 366, 161, 163, 164, 169, 171, 174, 179, 187, 194, 406, 189, 191, 192, 200, 409, 194, 197, 203, 206, 412, 207, 215, 82, 84, 87, 86, 93, 228, 89, 92, 232, 95, 99, 103, 96, 109, 249, 101, 105, 251, 104, 115, 257, 106, 124, 265, 110, 130, 268, 114, 126, 272, 125, 143, 293, 134, 147, 303, 136, 146, 304, 135, 149, 305, 138, 148, 306, 144, 152, 308, 151, 156, 318, 145, 171, 325, 150, 169, 326, 154, 163, 327, 159, 161, 341, 164, 180, 345, 158, 187, 346, 174, 182, 357, 172, 197, 361, 181, 191, 368, 188, 189, 377, 179, 380, 381, 192, 199, 386, 196, 203, 389, 184, 214, 392, 198, 207, 393, 208, 410, 411, 214, 415, 416, 215, 417, 418, 214, 419, 216, 420, 421, 83, 89, 217, 85, 218, 219, 85, 220, 221, 222, 223, 87, 88, 224, 90, 91, 225, 94, 226, 227, 229, 230, 231, 100, 101, 233, 96, 234, 235, 236, 97, 104, 237, 102, 238, 98, 239, 240, 99, 241, 242, 243, 244, 245, 246, 108, 247, 248, 106, 107, 114, 250, 111, 252, 112, 116, 253, 117, 118, 110, 113, 254, 119, 255, 256, 120, 258, 259, 122, 123, 260, 121, 125, 261, 262, 263, 264, 127, 266, 128, 267, 131, 132, 269, 270, 271, 273, 274, 275, 276, 277, 278, 279, 280, 134, 137, 138, 281, 133, 282, 133, 283, 136, 284, 285, 135, 139, 286, 140, 287, 288, 289, 290, 141, 291, 144, 292, 294, 295, 142, 296, 142, 297, 298, 299, 300, 151, 301, 302, 146, 153, 307, 150, 162, 164, 309, 154, 160, 310, 157, 161, 311, 167, 168, 313, 166, 314, 158, 315, 316, 163, 165, 317, 173, 319, 320, 174, 321, 169, 170, 322, 179, 323, 324, 328, 329, 330, 175, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 176, 342, 343, 172, 178, 344, 185, 186, 194, 347, 348, 184, 349, 350, 181, 353, 354, 183, 351, 352, 189, 193, 355, 192, 356, 191, 200, 358, 195, 359, 360, 362, 363, 201, 364, 202, 365, 196, 190, 203, 367, 204, 209, 369, 370, 371, 372, 208, 373, 374, 375, 376, 198, 210, 378, 205, 207, 379, 382, 383, 206, 384, 206, 385, 212, 387, 388, 211, 390, 391, 394, 395, 396, 397, 398, 215, 399, 400, 213, 401, 402, 403, 404, 405, 216, 407, 408, 413, 414 }, 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, single, single, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 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 } }, stereo { tetrahedral { center 82, above 45, top 83, bottom 89, below 217, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 46, top 88, bottom 87, below 224, parity counterclockwise, type tetrahedral }, tetrahedral { center 88, above 86, top 91, bottom 90, below 225, parity counterclockwise, type tetrahedral }, tetrahedral { center 92, above 47, top 100, bottom 101, below 233, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 48, top 97, bottom 104, below 237, parity clockwise, type tetrahedral }, tetrahedral { center 96, above 49, top 102, bottom 93, below 238, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 50, top 107, bottom 114, below 250, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 52, top 111, bottom 103, below 252, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 105, top 116, bottom 112, below 253, parity counterclockwise, type tetrahedral }, tetrahedral { center 110, above 53, top 113, bottom 109, below 254, parity counterclockwise, type tetrahedral }, tetrahedral { center 115, above 51, top 121, bottom 125, below 261, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 54, top 137, bottom 138, below 281, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 58, top 141, bottom 130, below 291, parity counterclockwise, type tetrahedral }, tetrahedral { center 136, above 57, top 129, bottom 144, below 292, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 62, top 153, bottom 146, below 307, parity counterclockwise, type tetrahedral }, tetrahedral { center 148, above 59, top 162, bottom 164, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 63, top 160, bottom 147, below 310, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 60, top 157, bottom 161, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 64, top 166, bottom 149, below 314, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 61, top 165, bottom 163, below 317, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 67, top 155, bottom 174, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 65, top 170, bottom 169, below 322, parity counterclockwise, type tetrahedral }, tetrahedral { center 172, above 69, top 178, bottom 171, below 344, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 66, top 193, bottom 189, below 355, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 70, top 177, bottom 192, below 356, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 68, top 200, bottom 191, below 358, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 71, top 190, bottom 203, below 367, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 188, top 209, bottom 204, below 369, parity counterclockwise, type tetrahedral }, tetrahedral { center 198, above 76, top 210, bottom 197, below 378, parity counterclockwise, type tetrahedral }, tetrahedral { center 199, above 73, top 205, bottom 207, below 379, 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 }, conformers { { x { { 134583, 10, -4 }, { 85, 10, -1 }, { 25, 10, -1 }, { 30357, 10, -4 }, { 85, 10, -1 }, { 425, 10, -2 }, { 154062, 10, -4 }, { 146818, 10, -4 }, { 150385, 10, -4 }, { 14875, 10, -3 }, { 47222, 10, -4 }, { 66786, 10, -4 }, { 150385, 10, -4 }, { 151786, 10, -4 }, { 35417, 10, -4 }, { 1105, 10, -2 }, { 133571, 10, -4 }, { 160556, 10, -4 }, { 85, 10, -2 }, { 103889, 10, -4 }, { 1275, 10, -2 }, { 12143, 10, -4 }, { 95625, 10, -4 }, { 91071, 10, -4 }, { 111154, 10, -4 }, { 10625, 10, -3 }, { 100455, 10, -4 }, { 85, 10, -2 }, { 109286, 10, -4 }, { 765, 10, -2 }, { 7083, 10, -4 }, { 2125, 10, -3 }, { 5, 10, -1 }, { 105, 10, -1 }, { 6538, 10, -4 }, { 85, 10, -2 }, { 53125, 10, -4 }, { 38636, 10, -4 }, { 115, 10, -1 }, { 66786, 10, -4 }, { 7727, 10, -4 }, { 85, 10, -1 }, { 69546, 10, -4 }, { 55, 10, -1 }, { 164688, 10, -4 }, { 163462, 10, -4 }, { 162273, 10, -4 }, { 45769, 10, -4 }, { 163462, 10, -4 }, { 162917, 10, -4 }, { 38636, 10, -4 }, { 425, 10, -2 }, { 157857, 10, -4 }, { 163929, 10, -4 }, { 95, 10, -1 }, { 255, 10, -2 }, { 139643, 10, -4 }, { 6375, 10, -3 }, { 6071, 10, -4 }, { 122778, 10, -4 }, { 92083, 10, -4 }, { 935, 10, -2 }, { 133571, 10, -4 }, { 765, 10, -2 }, { 120417, 10, -4 }, { 7083, 10, -4 }, { 6538, 10, -4 }, { 6538, 10, -4 }, { 78929, 10, -4 }, { 12143, 10, -4 }, { 7727, 10, -4 }, { 6375, 10, -3 }, { 74375, 10, -4 }, { 5312, 10, -4 }, { 141667, 10, -4 }, { 85, 10, -1 }, { 91071, 10, -4 }, { 10625, 10, -3 }, { 65, 10, -1 }, { 14875, 10, -3 }, { 425, 10, -2 }, { 1445, 10, -2 }, { 115909, 10, -4 }, { 1615, 10, -2 }, { 162273, 10, -4 }, { 151786, 10, -4 }, { 155, 10, -1 }, { 145, 10, -1 }, { 131364, 10, -4 }, { 122188, 10, -4 }, { 132812, 10, -4 }, { 151786, 10, -4 }, { 14875, 10, -3 }, { 1275, 10, -2 }, { 78929, 10, -4 }, { 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-6215, 10, -2 }, { -258, 10, -1 }, { -26, 10, 0 }, { -618, 10, -1 }, { -24, 10, 0 }, { -2435, 10, -2 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 82, 86, 88, 92, 95, 96, 105, 106, 107, 108, 108, 110, 115, 117, 118, 119, 119, 126, 127, 128, 131, 132, 135, 136, 139, 140, 145, 148, 150, 152, 154, 156, 158, 159, 172, 173, 173, 180, 181, 182, 185, 186, 188, 190, 198, 199, 201, 202 }, aid2 { 83, 87, 91, 100, 97, 102, 114, 111, 116, 117, 118, 113, 121, 127, 128, 131, 132, 137, 133, 133, 139, 140, 141, 129, 142, 142, 153, 162, 160, 157, 166, 165, 155, 170, 178, 185, 186, 193, 177, 200, 201, 202, 203, 209, 210, 205, 206, 206 } } } } } }, 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 { 719, 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 47 }, { 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 40 }, { 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 37 }, { 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 C0000000000000015000001E04100800000D2CE5D806B30E83C00200A80221D23800020000A020 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 ,46-bis(2-amino-2-oxo-ethyl)-22,91-dibenzyl-31-(3-guanidinopropyl)-4,55,73-tri s(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-40,94-diisopropyl-67,70-dimethyl -64,76,88-tris[(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,3a,6a,7a,98,99-he xathia-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]octah ectan-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 ,46-bis(2-amino-2-oxoethyl)-64,76,88-tris[(2S)-butan-2-yl]-31-(3-carbamimidami dopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67,70-dimet hyl-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-22,91-bis(phenylmethyl)-40,94-di(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[50.44.4.413,58.437,79.016,2 0.082,86]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)-28,46-bis(2-amino-2-oxoethyl)-22,91-dibenzyl-64 ,76,88-tris[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55,73-tris( hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67,70-dimethyl-3,6,9,12,15,21,24,2 7,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontao xo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathi a-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,8 6,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.0< SUP>16,20.082,86]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 ,46-bis(2-amino-2-oxoethyl)-22,91-dibenzyl-64,76,88-tris[(2S)-butan-2-yl]-31-( 3-carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)meth yl]-67,70-dimethyl-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-40,94-di(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 8,46-bis(2-azanyl-2-oxidanylidene-ethyl)-64,76,88-tris[(2S)-butan-2-yl]-31-(3- carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl ]-67,70-dimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,6 9,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-22,91-bis(phenylmethyl)- 40,94-di(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 "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 ,46-bis(2-amino-2-keto-ethyl)-22,91-dibenzyl-31-(3-guanidinopropyl)-34-(4-hydr oxybenzyl)-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,5 7,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-67,70-dimethyl-4,55,73-tri methylol-64,76,88-tris[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,1 1,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,9 5-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]pro pionic 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/C135H205N37O38S6/c1-13-68(8)105-129(205)145-56-10 1(181)150-90-61-212-211-60-89-111(187)144-54-99(179)148-80(42-43-102(182)183)1 14(190)158-87(58-174)120(196)162-93-64-215-213-62-91(161-121(197)88(59-175)159 -122(90)198)123(199)153-77(33-22-24-44-136)112(188)156-84(53-98(139)178)117(19 3)151-78(34-23-25-45-137)115(191)166-104(67(6)7)131(207)165-92(124(200)154-81( 50-75-38-40-76(176)41-39-75)116(192)152-79(35-26-46-142-135(140)141)113(189)15 5-83(52-97(138)177)110(186)143-55-100(180)149-85(51-74-31-20-17-21-32-74)133(2 09)171-47-27-36-95(171)127(203)163-89)63-214-216-65-94(126(202)169-106(69(9)14 -2)132(208)160-86(57-173)119(195)147-71(11)108(184)146-72(12)109(185)168-105)1 64-128(204)96-37-28-48-172(96)134(210)107(70(10)15-3)170-118(194)82(49-73-29-1 8-16-19-30-73)157-130(206)103(66(4)5)167-125(93)201/h16-21,29-32,38-41,66-72,7 7-96,103-107,173-176H,13-15,22-28,33-37,42-65,136-137H2,1-12H3,(H2,138,177)(H2 ,139,178)(H,143,186)(H,144,187)(H,145,205)(H,146,184)(H,147,195)(H,148,179)(H, 149,180)(H,150,181)(H,151,193)(H,152,192)(H,153,199)(H,154,200)(H,155,189)(H,1 56,188)(H,157,206)(H,158,190)(H,159,198)(H,160,208)(H,161,197)(H,162,196)(H,16 3,203)(H,164,204)(H,165,207)(H,166,191)(H,167,201)(H,168,185)(H,169,202)(H,170 ,194)(H,182,183)(H4,140,141,142)/t68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-, 83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,10 7-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WGVRHEXYCJCYCS-CMYGWODQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -73, 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 "3145.3604071" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C135H205N37O38S6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3146.7" }, { 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)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)N C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC( C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)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 )CC8=CC=CC=C8)CC(=O)N)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC( =O)C(NC2=O)CO)CO)CCC(=O)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)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]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C (=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[ C@H](C(=O)N1)C)C)CO)[C@@H](C)CC)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)CC8=CC=CC=C8)CC(=O)N)CCCNC(=N) N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)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 { 133, 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 "3144.3570523" } }, count { heavy-atom 216, atom-chiral 30, atom-chiral-def 30, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }