PC-Compounds ::= { { id { id cid 46882316 }, 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 19, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 38, 39, 40, 41, 42, 42, 43, 44, 44, 45, 46, 46, 47, 48, 49, 50, 50, 51, 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, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 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, 95, 95, 95, 96, 96, 97, 97, 97, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 105, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 114, 117, 117, 117, 118, 118, 119, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 124, 124, 125, 125, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 133, 133, 134, 134, 134, 135, 135, 135, 136, 137, 137, 137, 138, 138, 139, 140, 140, 140, 142, 142, 143, 143, 145, 145, 146, 147, 147, 147, 148, 148, 148, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 154, 154, 154, 155, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 163, 163, 163, 164, 164, 164, 166, 166, 167, 167, 167, 168, 168, 170, 170, 170, 172, 172, 172, 173, 174, 174, 175, 175, 177, 177, 177, 178, 178, 178, 180, 180, 180, 181, 181, 182, 183, 183, 184, 184, 185, 186, 186, 188, 188, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 198, 198, 198, 199, 199, 199, 201, 201, 201, 202, 203, 203, 203, 204, 204, 204, 205, 205, 206, 206, 209, 209, 210, 210, 210, 212, 213, 213, 214, 214, 214, 215, 215, 216, 216, 217, 217, 218, 218, 219, 219, 219, 220, 220, 221, 221, 222, 223, 223, 223, 226, 226, 227, 227, 229, 229, 229, 234, 234, 235, 235, 235, 236, 236, 236 }, aid2 { 2, 112, 140, 4, 125, 163, 6, 183, 186, 104, 105, 114, 115, 116, 119, 126, 136, 139, 141, 144, 153, 155, 156, 165, 359, 162, 165, 169, 171, 174, 372, 173, 176, 179, 182, 185, 187, 189, 196, 197, 202, 207, 422, 207, 208, 211, 212, 224, 440, 222, 225, 441, 224, 227, 444, 228, 231, 232, 234, 449, 238, 239, 100, 103, 105, 104, 111, 251, 107, 110, 114, 106, 119, 259, 116, 117, 266, 115, 131, 268, 118, 136, 273, 120, 139, 277, 126, 128, 287, 141, 147, 304, 144, 152, 316, 138, 162, 317, 145, 156, 318, 153, 158, 324, 149, 173, 332, 169, 177, 346, 166, 182, 349, 171, 180, 351, 168, 185, 355, 175, 200, 365, 179, 195, 367, 176, 369, 370, 187, 190, 371, 181, 202, 373, 184, 197, 377, 189, 198, 382, 191, 196, 388, 188, 212, 389, 200, 405, 406, 205, 222, 409, 208, 219, 412, 200, 415, 211, 223, 416, 209, 230, 418, 213, 233, 421, 218, 231, 425, 217, 237, 427, 229, 232, 431, 226, 238, 434, 228, 236, 435, 230, 442, 443, 230, 445, 233, 446, 447, 233, 448, 237, 450, 451, 237, 452, 239, 453, 454, 101, 104, 240, 102, 241, 242, 103, 243, 244, 245, 246, 106, 112, 247, 108, 115, 248, 109, 249, 250, 110, 252, 253, 254, 255, 113, 116, 256, 257, 258, 123, 260, 261, 118, 121, 126, 262, 125, 263, 120, 122, 264, 124, 127, 265, 129, 130, 267, 132, 133, 135, 269, 270, 271, 272, 274, 275, 276, 134, 141, 278, 279, 280, 281, 282, 283, 284, 144, 285, 286, 142, 288, 143, 289, 137, 290, 291, 292, 293, 294, 138, 150, 151, 295, 148, 296, 149, 145, 297, 298, 146, 299, 146, 300, 153, 301, 302, 154, 155, 303, 165, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 156, 161, 315, 164, 319, 320, 157, 160, 169, 321, 159, 171, 322, 167, 172, 323, 170, 325, 326, 327, 328, 329, 166, 168, 330, 331, 176, 333, 334, 174, 335, 178, 336, 337, 179, 338, 175, 339, 340, 341, 342, 343, 181, 344, 345, 347, 348, 183, 187, 350, 352, 353, 354, 186, 189, 356, 357, 358, 184, 360, 361, 192, 362, 188, 363, 364, 194, 366, 193, 196, 368, 197, 199, 374, 207, 375, 376, 201, 378, 379, 206, 380, 381, 208, 383, 384, 203, 211, 385, 204, 386, 387, 209, 390, 391, 205, 210, 392, 393, 213, 394, 395, 214, 396, 215, 216, 397, 398, 217, 399, 400, 218, 401, 402, 224, 403, 404, 220, 407, 221, 408, 410, 411, 413, 414, 227, 228, 417, 225, 419, 225, 420, 226, 232, 423, 424, 234, 426, 428, 429, 231, 235, 430, 432, 433, 239, 436, 437, 238, 438, 439 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, single, single, 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, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 100, above 53, top 101, bottom 104, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 56, top 112, bottom 105, below 247, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 55, top 108, bottom 115, below 248, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 54, top 113, bottom 116, below 256, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 57, top 121, bottom 126, below 262, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 59, top 125, bottom 114, below 263, parity counterclockwise, type tetrahedral }, tetrahedral { center 120, above 60, top 122, bottom 119, below 264, parity counterclockwise, type tetrahedral }, tetrahedral { center 121, above 117, top 127, bottom 124, below 265, parity counterclockwise, type tetrahedral }, tetrahedral { center 128, above 61, top 134, bottom 141, below 278, parity clockwise, type tetrahedral }, tetrahedral { center 138, above 64, top 148, bottom 136, below 296, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 65, top 140, bottom 153, below 301, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 62, top 154, bottom 155, below 303, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 63, top 161, bottom 156, below 315, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 155, top 169, bottom 160, below 321, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 66, top 159, bottom 171, below 322, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 158, top 172, bottom 167, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 166, above 69, top 174, bottom 162, below 335, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 71, top 163, bottom 179, below 338, parity clockwise, type tetrahedral }, tetrahedral { center 177, above 68, top 183, bottom 187, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 180, above 70, top 186, bottom 189, below 356, parity clockwise, type tetrahedral }, tetrahedral { center 184, above 77, top 192, bottom 182, below 362, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 80, top 194, bottom 185, below 366, parity counterclockwise, type tetrahedral }, tetrahedral { center 190, above 75, top 193, bottom 196, below 368, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 79, top 199, bottom 197, below 374, parity counterclockwise, type tetrahedral }, tetrahedral { center 198, above 78, top 203, bottom 211, below 385, parity clockwise, type tetrahedral }, tetrahedral { center 205, above 82, top 214, bottom 202, below 396, parity counterclockwise, type tetrahedral }, tetrahedral { center 219, above 83, top 227, bottom 228, below 417, parity clockwise, type tetrahedral }, tetrahedral { center 226, above 91, top 234, bottom 222, below 426, parity counterclockwise, type tetrahedral }, tetrahedral { center 229, above 90, top 235, bottom 231, 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 { { 56493, 10, -4 }, { 60812, 10, -4 }, { 70237, 10, -4 }, { 69586, 10, -4 }, { 95744, 10, -4 }, { 104248, 10, -4 }, { 66278, 10, -4 }, { 47677, 10, -4 }, { 62299, 10, -4 }, { 2524, 10, -3 }, { 7061, 10, -3 }, { 46819, 10, -4 }, { 74722, 10, -4 }, { 79328, 10, -4 }, { 46936, 10, -4 }, { 78404, 10, -4 }, { 2205, 10, -3 }, { 8614, 10, -3 }, { 81474, 10, -4 }, { 56017, 10, -4 }, { 73688, 10, -4 }, { 82198, 10, -4 }, { 91001, 10, -4 }, { 83101, 10, -4 }, { 120476, 10, -4 }, { 86518, 10, -4 }, { 48022, 10, -4 }, { 83542, 10, -4 }, { 68944, 10, -4 }, { 84262, 10, -4 }, { 88751, 10, -4 }, { 84823, 10, -4 }, { 103844, 10, -4 }, { 85609, 10, -4 }, { 85419, 10, -4 }, { 50022, 10, -4 }, { 99812, 10, -4 }, { 84445, 10, -4 }, { 64583, 10, -4 }, { 120884, 10, -4 }, { 101925, 10, -4 }, { 36797, 10, -4 }, { 52836, 10, -4 }, { 104003, 10, -4 }, { 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10, -4 }, { 43182, 10, -4 }, { -22754, 10, -4 }, { -27427, 10, -4 }, { -17631, 10, -4 }, { -19299, 10, -4 }, { 3334, 10, -3 }, { 26563, 10, -4 }, { -1944, 10, -3 }, { -7698, 10, -4 }, { -24609, 10, -4 }, { -5862, 10, -3 }, { 24728, 10, -4 }, { 16126, 10, -4 }, { -35417, 10, -4 }, { 40644, 10, -4 }, { -14601, 10, -4 }, { -6417, 10, -4 }, { -30913, 10, -4 }, { -27929, 10, -4 }, { 1387, 10, -4 }, { 10518, 10, -4 }, { -14199, 10, -4 }, { 15986, 10, -4 }, { 6527, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-up }, aid1 { 100, 106, 107, 111, 117, 118, 120, 121, 123, 123, 128, 132, 133, 138, 142, 143, 145, 147, 152, 157, 158, 159, 166, 168, 177, 180, 184, 188, 190, 191, 198, 205, 206, 206, 215, 216, 219, 220, 221, 226, 229 }, aid2 { 240, 247, 248, 113, 262, 263, 122, 127, 132, 133, 134, 142, 143, 148, 146, 146, 301, 154, 161, 160, 322, 172, 174, 338, 350, 356, 192, 194, 193, 199, 203, 214, 215, 216, 220, 221, 227, 225, 225, 234, 235 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 833, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 52 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 45 }, { 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 "2021.05.07" }, value binary '00000371F07FFE00700000000000000000000000000162C000003060 00000000000000014000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020 000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxo-ethyl)- 19-(3-amino-3-oxo-propyl)-10-benzyl-39,96-bis(carboxymethyl)-21,27,30,66-tetra kis(3-guanidinopropyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methy l]-16-isobutyl-5a-isopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-a,2,3a,6a ,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85, 88,91,94,97-tetratriacontaoxo-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12, 15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95, 98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33 -yl]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-1 9-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carb amimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[( 4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20, 22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tet ratriacontaoxo-10-(phenylmethyl)-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathi a-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77, 80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48 ]nonadecahectan-33-yl]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13 S,16S,19S,21S,24R,27S,30S,33S ,36S,39S,42R,48S,54S,57R,60S< /I>,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-10-benzyl-13,6 0-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-39 ,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methy l]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20, 22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tet ratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23 ,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritr iacontazahexacyclo[55.50.4.424,63.442,81.03,7 .044,48]nonadecahectan-33-yl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-1 9-(3-amino-3-oxopropyl)-10-benzyl-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetra kis(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymet hyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11 ,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91 ,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4 a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86 ,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadec ahectan-33-yl]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-azanyl-2-oxidanylid ene-ethyl)-19-(3-azanyl-3-oxidanylidene-propyl)-13,60-bis[(2S)-butan-2-yl]-21, 27,30,66-tetrakis(3-carbamimidamidopropyl)-36,87,93-tris(hydroxymethyl)-39,96- bis(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylp ropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70 ,73,76,79,82,85,88,91,94,97-tetratriacontakis(oxidanylidene)-10-(phenylmethyl) -5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29 ,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacont azahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-keto-ethyl) -19-(3-amino-3-keto-propyl)-10-benzyl-39,96-bis(carboxymethyl)-21,27,30,66-tet rakis(3-guanidinopropyl)-78-(4-hydroxybenzyl)-16-isobutyl-5a-isopropyl-a,2,3a, 6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,8 5,88,91,94,97-tetratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S) -1-methylpropyl]-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,2 9,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacon tazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C140H215N47O46S6/c1-10-66(7)108-133(230)175-77(41 -64(3)4)120(217)167-73(33-34-95(141)192)110(207)72(23-15-35-151-137(143)144)11 2(209)178-88-59-235-236-60-89-128(225)168-74(24-16-36-152-138(145)146)113(210) 157-51-100(197)164-80(44-96(142)193)114(211)158-52-99(196)163-78(43-70-29-31-7 1(191)32-30-70)121(218)179-87-58-234-238-62-91(181-123(220)83(47-106(205)206)1 73-126(223)86(57-190)176-122(219)82(46-105(203)204)172-119(216)76(26-18-38-154 -140(149)150)169-118(215)75(170-127(88)224)25-17-37-153-139(147)148)135(232)18 6-39-19-27-93(186)130(227)161-50-98(195)162-68(9)111(208)177-90(129(226)185-10 9(67(8)11-2)134(231)180-89)61-237-239-63-92(136(233)187-40-20-28-94(187)131(22 8)174-79(124(221)184-108)42-69-21-13-12-14-22-69)182-132(229)107(65(5)6)183-10 3(200)49-155-97(194)48-156-115(212)81(45-104(201)202)171-125(222)85(56-189)166 -102(199)53-159-116(213)84(55-188)165-101(198)54-160-117(87)214/h12-14,21-22,2 9-32,64-68,72-94,107-109,188-191H,10-11,15-20,23-28,33-63H2,1-9H3,(H2,141,192) (H2,142,193)(H,155,194)(H,156,212)(H,157,210)(H,158,211)(H,159,213)(H,160,214) (H,161,227)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,217)( H,168,225)(H,169,215)(H,170,224)(H,171,222)(H,172,216)(H,173,223)(H,174,228)(H ,175,230)(H,176,219)(H,177,208)(H,178,209)(H,179,218)(H,180,231)(H,181,220)(H, 182,229)(H,183,200)(H,184,221)(H,185,226)(H,201,202)(H,203,204)(H,205,206)(H4, 143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t66-,67-,68-,72-, 73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92 -,93-,94-,107-,108-,109-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BHZOOFGELREYLN-WYHLDEAWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -134, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3483.4287144" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C140H215N47O46S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3484.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O )NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC( C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C (=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CC7=CC =CC=C7)C(C)C)CC(=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(= N)N)CC(=O)N)CC8=CC=C(C=C8)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=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]4CSSC[C@@H](C(=O)NCC(=O)N[C @H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC [C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C( =O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)C CC(=O)N)CC(C)C)[C@@H](C)CC)CC7=CC=CC=C7)C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O )CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC8=CC=C(C=C8)O)CC (=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 164, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3482.4253596" } }, count { heavy-atom 239, atom-chiral 29, atom-chiral-def 29, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }