PC-Compounds ::= { { id { id cid 46882328 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 41, 42, 43, 44, 44, 45, 46, 47, 48, 48, 49, 49, 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, 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, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 108, 108, 108, 109, 109, 110, 110, 110, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 122, 122, 122, 123, 123, 123, 124, 125, 125, 125, 126, 126, 127, 127, 127, 128, 128, 128, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 140, 140, 140, 141, 142, 142, 142, 144, 144, 145, 147, 147, 148, 148, 149, 149, 150, 150, 150, 152, 152, 153, 153, 154, 154, 154, 155, 155, 155, 157, 157, 157, 158, 159, 159, 160, 162, 162, 163, 163, 163, 165, 166, 166, 166, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 172, 173, 173, 174, 174, 174, 175, 175, 177, 177, 177, 178, 180, 180, 180, 181, 181, 181, 183, 183, 184, 184, 185, 185, 186, 186, 186, 187, 187, 187, 188, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 195, 195, 195, 197, 197, 197, 198, 198, 200, 200, 200, 201, 201, 201, 202, 203, 203, 205, 205, 206, 206, 206, 207, 207, 207, 209, 211, 211, 212, 212, 212, 213, 213, 216, 217, 217, 219, 219, 220, 220, 221, 221, 223, 223, 223, 224, 224, 224, 225, 226, 226, 227, 227, 230, 230, 232, 232, 233, 233, 233 }, aid2 { 2, 120, 142, 6, 152, 5, 153, 175, 180, 107, 111, 112, 113, 121, 124, 129, 139, 141, 143, 145, 146, 151, 156, 158, 160, 161, 164, 165, 176, 182, 383, 178, 179, 182, 190, 395, 188, 189, 194, 196, 199, 202, 208, 415, 210, 421, 208, 209, 210, 214, 217, 437, 216, 218, 225, 229, 442, 232, 443, 228, 231, 234, 100, 102, 107, 104, 109, 113, 105, 111, 251, 112, 116, 252, 117, 124, 266, 121, 125, 267, 126, 141, 280, 135, 138, 145, 139, 150, 303, 146, 155, 310, 144, 158, 311, 143, 314, 315, 148, 160, 316, 147, 167, 317, 149, 165, 320, 151, 154, 324, 156, 166, 327, 159, 161, 329, 164, 171, 341, 162, 178, 347, 167, 355, 356, 167, 357, 176, 181, 358, 173, 188, 362, 179, 187, 369, 183, 194, 371, 184, 204, 378, 189, 191, 379, 185, 202, 380, 193, 209, 393, 196, 207, 394, 199, 212, 400, 198, 215, 401, 203, 216, 404, 204, 408, 409, 205, 222, 410, 204, 411, 211, 225, 414, 214, 223, 420, 218, 224, 424, 215, 425, 426, 221, 228, 427, 215, 430, 230, 231, 438, 222, 439, 440, 222, 441, 234, 444, 445, 101, 112, 235, 103, 236, 237, 103, 238, 239, 240, 241, 106, 111, 242, 107, 110, 243, 108, 244, 245, 109, 246, 247, 248, 249, 114, 115, 250, 117, 253, 254, 255, 256, 257, 258, 118, 121, 259, 120, 260, 119, 261, 262, 122, 123, 263, 264, 265, 268, 269, 270, 271, 272, 273, 126, 128, 129, 274, 127, 275, 132, 133, 276, 131, 277, 278, 130, 134, 139, 279, 143, 281, 282, 283, 284, 285, 286, 287, 288, 140, 289, 290, 136, 146, 291, 137, 292, 293, 138, 294, 295, 296, 297, 147, 298, 299, 149, 144, 300, 301, 151, 302, 148, 304, 305, 152, 306, 307, 308, 153, 156, 309, 312, 313, 318, 319, 157, 164, 321, 161, 322, 323, 163, 168, 325, 159, 169, 326, 162, 172, 328, 174, 330, 331, 173, 170, 176, 332, 333, 334, 335, 336, 337, 338, 177, 339, 340, 175, 179, 342, 182, 343, 344, 345, 346, 348, 349, 350, 351, 352, 184, 353, 354, 183, 185, 359, 360, 186, 189, 361, 190, 363, 364, 365, 196, 366, 192, 367, 368, 195, 199, 370, 193, 372, 373, 194, 197, 374, 198, 375, 376, 201, 377, 200, 381, 382, 208, 384, 385, 386, 387, 205, 388, 389, 210, 390, 391, 203, 206, 392, 396, 397, 213, 398, 399, 214, 402, 403, 211, 217, 405, 218, 406, 407, 219, 220, 221, 412, 413, 226, 416, 227, 417, 418, 419, 231, 232, 422, 228, 233, 423, 230, 229, 428, 229, 429, 431, 432, 433, 434, 234, 435, 436 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, double, double, double, single, single, single, single, double, double, double, double, single, single, double, double, double, single, single, single, single, double, 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, 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, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 100, above 53, top 101, bottom 112, below 235, parity clockwise, type tetrahedral }, tetrahedral { center 104, above 54, top 106, bottom 111, below 242, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 55, top 110, bottom 107, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 56, top 118, bottom 121, below 259, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 57, top 120, bottom 113, below 260, parity counterclockwise, type tetrahedral }, tetrahedral { center 125, above 58, top 128, bottom 129, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 59, top 127, bottom 124, below 275, parity counterclockwise, type tetrahedral }, tetrahedral { center 130, above 129, top 139, bottom 134, below 279, parity counterclockwise, type tetrahedral }, tetrahedral { center 135, above 60, top 136, bottom 146, below 291, parity clockwise, type tetrahedral }, tetrahedral { center 144, above 63, top 142, bottom 151, below 302, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 65, top 152, bottom 145, below 306, parity counterclockwise, type tetrahedral }, tetrahedral { center 150, above 61, top 153, bottom 156, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 68, top 157, bottom 164, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 157, above 154, top 168, bottom 163, below 325, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 70, top 169, bottom 158, below 326, parity counterclockwise, type tetrahedral }, tetrahedral { center 162, above 72, top 172, bottom 160, below 328, parity counterclockwise, type tetrahedral }, tetrahedral { center 166, above 69, top 170, bottom 176, below 332, parity clockwise, type tetrahedral }, tetrahedral { center 171, above 71, top 175, bottom 179, below 342, parity clockwise, type tetrahedral }, tetrahedral { center 181, above 75, top 186, bottom 189, below 361, parity clockwise, type tetrahedral }, tetrahedral { center 183, above 78, top 190, bottom 178, below 363, parity counterclockwise, type tetrahedral }, tetrahedral { center 185, above 81, top 180, bottom 196, below 366, parity clockwise, type tetrahedral }, tetrahedral { center 187, above 77, top 195, bottom 199, below 370, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 80, top 197, bottom 194, below 374, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 82, top 201, bottom 188, below 377, parity counterclockwise, type tetrahedral }, tetrahedral { center 203, above 86, top 206, bottom 202, below 392, parity counterclockwise, type tetrahedral }, tetrahedral { center 211, above 90, top 217, bottom 209, below 405, parity counterclockwise, type tetrahedral }, tetrahedral { center 223, above 91, top 232, bottom 231, below 422, parity counterclockwise, type tetrahedral }, tetrahedral { center 224, above 92, top 233, bottom 228, below 423, 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 }, conformers { { x { { 55423, 10, -4 }, { 59742, 10, -4 }, { 69167, 10, -4 }, { 94674, 10, -4 }, { 103178, 10, -4 }, { 68516, 10, -4 }, { 6954, 10, -3 }, { 65208, 10, -4 }, { 73652, 10, -4 }, { 46607, 10, -4 }, { 77334, 10, -4 }, { 45749, 10, -4 }, { 80404, 10, -4 }, { 82031, 10, -4 }, { 45866, 10, -4 }, { 94189, 10, -4 }, { 61229, 10, -4 }, { 2417, 10, -3 }, { 8507, 10, -3 }, { 83753, 10, -4 }, { 54947, 10, -4 }, { 78259, 10, -4 }, { 2098, 10, -3 }, { 119406, 10, -4 }, { 46952, 10, -4 }, { 84539, 10, -4 }, { 72619, 10, -4 }, { 81128, 10, -4 }, { 102774, 10, -4 }, { 89931, 10, -4 }, { 85448, 10, -4 }, { 48952, 10, -4 }, { 84349, 10, -4 }, { 83192, 10, -4 }, { 67874, 10, -4 }, { 119814, 10, -4 }, { 87681, 10, -4 }, { 98742, 10, -4 }, { 35727, 10, -4 }, { 83376, 10, -4 }, { 51766, 10, -4 }, { 37832, 10, -4 }, { 63513, 10, -4 }, { 45137, 10, -4 }, { 100855, 10, -4 }, { 83562, 10, -4 }, { 55252, 10, -4 }, { 102933, 10, -4 }, { 54722, 10, -4 }, { 65889, 10, -4 }, { 59234, 10, -4 }, { 83086, 10, -4 }, { 67957, 10, -4 }, { 56371, 10, -4 }, { 65876, 10, -4 }, { 69896, 10, -4 }, { 558, 10, -2 }, { 71596, 10, -4 }, { 55698, 10, -4 }, { 49579, 10, -4 }, { 73671, 10, -4 }, { 27897, 10, -4 }, { 66018, 10, -4 }, { 105905, 10, 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wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 100, 104, 105, 116, 117, 125, 126, 130, 135, 144, 148, 150, 154, 157, 159, 162, 166, 171, 181, 183, 185, 187, 191, 193, 203, 211, 213, 213, 219, 220, 223, 224, 226, 227 }, aid2 { 235, 242, 110, 118, 260, 128, 127, 134, 291, 302, 306, 309, 321, 168, 169, 172, 170, 342, 186, 190, 366, 195, 197, 201, 206, 217, 219, 220, 226, 227, 232, 233, 229, 229 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 823, 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 51 }, { 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 42 }, { 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 '00000371F07FFE00700000000000000000000000000162C580003000 00000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020 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,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S, 45R,51S,57S,60R,63S,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-amino-2-oxo-ethyl)- 22-(3-amino-3-oxo-propyl)-42,99-bis(carboxymethyl)-24,30,33,69-tetrakis(3-guan idinopropyl)-39,90,96-tris(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-19-isob utyl-8a,10-diisopropyl-57-methyl-63-[(1S)-1-methylpropyl]-a,2,3a,6a,8,9a,11,17 ,20,23,25,28,31,34,37,40,43,46,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97 -tetratriacontaoxo-12a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,10a,12,18,21, 26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritri acontazaheptacyclo[58.50.4.427,66.445,84.03,7.012,16.047,51]docosahectan-36-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,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S, 45R,51S,57S,60R,63S,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-amino-2-oxoethyl)-2 2-(3-amino-3-oxopropyl)-63-[(2S)-butan-2-yl]-24,30,33,69-tetrakis(3-carbamimid amidopropyl)-42,99-bis(carboxymethyl)-39,90,96-tris(hydroxymethyl)-81-[(4-hydr oxyphenyl)methyl]-57-methyl-19-(2-methylpropyl)-a,2,3a,6a,8,9a,11,17,20,23,25, 28,31,34,37,40,43,46,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratria contaoxo-8a,10-di(propan-2-yl)-12a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,1 0a,12,18,21,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92, 95,98-tritriacontazaheptacyclo[58.50.4.427,66.445,84.03,7.012,16.047,51]docosa hectan-36-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,7S,8aS,10S,16 S,19S,22S,24S,27R,30S,33S,36S ,39S,42S,45R,51S,57S,60R,63S< /I>,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-63-[(2S )-butan-2-yl]-24,30,33,69-tetrakis(3-carbamimidamidopropyl)-42,99-bis(carboxym ethyl)-39,90,96-tris(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-57-methyl-19- (2-methylpropyl)-a,2,3a,6a,8,9a,11,17,20,23,25,28, 31,34,37,40,43,46,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacon taoxo-8a,10-di(propan-2-yl)-12a,13a,16a,17a ,20a,21a-hexathia-1a,3,4a,7a,9,10a,1 2,18,21,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,9 8-tritriacontazaheptacyclo[58.50.4.427,66.445,84.03 ,7.012,16.047,51]docosahectan-36-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,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S, 45R,51S,57S,60R,63S,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-amino-2-oxoethyl)-2 2-(3-amino-3-oxopropyl)-63-[(2S)-butan-2-yl]-24,30,33,69-tetrakis(3-carbamimid amidopropyl)-42,99-bis(carboxymethyl)-39,90,96-tris(hydroxymethyl)-81-[(4-hydr oxyphenyl)methyl]-57-methyl-19-(2-methylpropyl)-a,2,3a,6a,8,9a,11,17,20,23,25, 28,31,34,37,40,43,46,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratria contaoxo-8a,10-di(propan-2-yl)-12a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,1 0a,12,18,21,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92, 95,98-tritriacontazaheptacyclo[58.50.4.427,66.445,84.03,7.012,16.047,51]docosa hectan-36-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,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S, 45R,51S,57S,60R,63S,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-azanyl-2-oxidanylid ene-ethyl)-22-(3-azanyl-3-oxidanylidene-propyl)-63-[(2S)-butan-2-yl]-24,30,33, 69-tetrakis(3-carbamimidamidopropyl)-39,90,96-tris(hydroxymethyl)-42,99-bis(2- hydroxy-2-oxoethyl)-81-[(4-hydroxyphenyl)methyl]-57-methyl-19-(2-methylpropyl) -a,2,3a,6a,8,9a,11,17,20,23,25,28,31,34,37,40,43,46,52,55,58,61,64,67,70,73,76 ,79,82,85,88,91,94,97-tetratriacontakis(oxidanylidene)-8a,10-di(propan-2-yl)-1 2a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,10a,12,18,21,26,29,32,35,38,41,44 ,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazaheptacyclo[5 8.50.4.427,66.445,84.03,7.012,16.047,51]docosahectan-36-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,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S, 45R,51S,57S,60R,63S,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-amino-2-keto-ethyl) -22-(3-amino-3-keto-propyl)-42,99-bis(carboxymethyl)-24,30,33,69-tetrakis(3-gu anidinopropyl)-81-(4-hydroxybenzyl)-19-isobutyl-8a,10-diisopropyl-a,2,3a,6a,8, 9a,11,17,20,23,25,28,31,34,37,40,43,46,52,55,58,61,64,67,70,73,76,79,82,85,88, 91,94,97-tetratriacontaketo-57-methyl-39,90,96-trimethylol-63-[(1S)-1-methylpr opyl]-12a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,10a,12,18,21,26,29,32,35,3 8,41,44,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahepta cyclo[58.50.4.427,66.445,84.03,7.012,16.047,51]docosahectan-36-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/C135H211N47O46S6/c1-10-63(8)104-128(225)174-83-56 -231-230-55-82-121(218)165-70(20-13-33-148-134(142)143)113(210)164-71(21-14-34 -149-135(144)145)114(211)167-76(42-100(198)199)117(214)170-80(53-185)120(217)1 68-77(43-101(200)201)118(215)175-85-58-233-229-54-81(173-116(213)73(39-65-25-2 7-66(186)28-26-65)158-94(191)48-153-109(206)74(40-91(137)188)159-95(192)47-152 -108(205)69(163-122(83)219)19-12-32-147-133(140)141)112(209)155-50-96(193)160- 78(51-183)111(208)154-49-97(194)161-79(52-184)119(216)166-75(41-99(196)197)110 (207)151-44-92(189)150-45-98(195)177-102(61(4)5)127(224)176-86(59-234-232-57-8 4(123(220)179-104)171-106(203)64(9)157-93(190)46-156-124(221)87-22-15-35-180(8 7)129(85)226)130(227)181-36-16-24-89(181)126(223)178-103(62(6)7)131(228)182-37 -17-23-88(182)125(222)169-72(38-60(2)3)115(212)162-68(29-30-90(136)187)105(202 )67(107(204)172-82)18-11-31-146-132(138)139/h25-28,60-64,67-89,102-104,183-186 H,10-24,29-59H2,1-9H3,(H2,136,187)(H2,137,188)(H,150,189)(H,151,207)(H,152,205 )(H,153,206)(H,154,208)(H,155,209)(H,156,221)(H,157,190)(H,158,191)(H,159,192) (H,160,193)(H,161,194)(H,162,212)(H,163,219)(H,164,210)(H,165,218)(H,166,216)( H,167,211)(H,168,217)(H,169,222)(H,170,214)(H,171,203)(H,172,204)(H,173,213)(H ,174,225)(H,175,215)(H,176,224)(H,177,195)(H,178,223)(H,179,220)(H,196,197)(H, 198,199)(H,200,201)(H4,138,139,146)(H4,140,141,147)(H4,142,143,148)(H4,144,145 ,149)/t63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82- ,83-,84-,85-,86-,87-,88-,89-,102-,103-,104-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NSSBJDSJGXOUJX-DLTPEEGPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -15, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3419.3974143" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C135H211N47O46S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3420.8" }, { 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)N7CCCC7C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)C)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)N7CCC[C@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N )N)CCC(=O)N)CC(C)C)C(C)C)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 { 163, 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 "3418.3940595" } }, count { heavy-atom 234, atom-chiral 28, atom-chiral-def 28, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }