PC-Compounds ::= { { id { id cid 46882319 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 22, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 38, 39, 40, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 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, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 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, 110, 110, 110, 112, 112, 112, 113, 113, 113, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 120, 120, 121, 123, 123, 123, 124, 124, 124, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 134, 134, 134, 135, 135, 135, 137, 138, 138, 138, 139, 140, 140, 141, 141, 141, 142, 142, 143, 143, 143, 144, 144, 144, 146, 146, 147, 147, 147, 148, 149, 149, 149, 150, 150, 150, 152, 152, 152, 154, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 157, 159, 159, 159, 160, 160, 160, 161, 162, 162, 162, 163, 163, 163, 166, 166, 167, 167, 167, 168, 168, 169, 171, 171, 172, 172, 172, 173, 173, 173, 174, 174, 174, 175, 175, 176, 176, 177, 177, 180, 180, 181, 182, 182, 182, 183, 183, 185, 186, 186, 187, 187, 187, 188, 188, 188, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 196, 197, 197, 197, 198, 198, 198, 199, 199, 200, 200, 200, 201, 201, 201, 202, 202, 203, 203, 204, 204, 204, 207, 207, 207, 209, 209, 210, 211, 211, 212, 212, 213, 213, 214, 214, 215, 216, 216, 216, 218, 218, 218, 219, 219, 220, 220, 221, 221, 224, 224, 225, 225, 225, 229, 229, 232, 232, 232, 233, 233, 233 }, aid2 { 2, 109, 138, 4, 133, 162, 6, 177, 180, 104, 105, 111, 119, 121, 122, 125, 136, 137, 139, 145, 148, 151, 153, 158, 164, 358, 161, 164, 165, 169, 170, 175, 372, 178, 179, 181, 184, 185, 190, 195, 196, 206, 421, 205, 206, 208, 210, 217, 434, 215, 217, 222, 439, 224, 441, 229, 444, 226, 227, 228, 234, 235, 100, 103, 105, 104, 107, 245, 106, 119, 250, 110, 114, 121, 111, 115, 265, 125, 128, 275, 120, 137, 276, 122, 135, 277, 126, 139, 291, 136, 141, 299, 140, 153, 312, 145, 150, 316, 142, 161, 317, 151, 154, 323, 146, 169, 325, 158, 172, 340, 165, 174, 344, 166, 181, 353, 168, 185, 356, 171, 189, 357, 170, 361, 362, 179, 182, 365, 176, 196, 366, 178, 198, 368, 184, 192, 373, 183, 195, 374, 188, 190, 380, 186, 210, 390, 189, 397, 398, 189, 403, 199, 215, 404, 202, 223, 409, 205, 218, 410, 208, 216, 411, 209, 230, 415, 211, 231, 422, 214, 228, 423, 219, 234, 429, 225, 227, 430, 226, 233, 433, 223, 437, 438, 223, 440, 230, 442, 443, 230, 445, 231, 446, 447, 231, 448, 235, 449, 450, 101, 104, 236, 102, 237, 238, 103, 239, 240, 241, 242, 106, 109, 243, 108, 111, 244, 116, 117, 246, 247, 248, 112, 122, 249, 113, 251, 252, 114, 253, 254, 255, 256, 118, 125, 257, 258, 259, 260, 261, 262, 263, 124, 127, 264, 120, 123, 266, 126, 129, 130, 267, 132, 268, 269, 133, 270, 271, 272, 273, 131, 136, 274, 278, 279, 280, 281, 282, 283, 134, 284, 285, 286, 287, 288, 289, 290, 143, 144, 292, 145, 293, 294, 146, 140, 295, 296, 142, 151, 297, 147, 148, 298, 152, 300, 301, 302, 303, 304, 305, 306, 307, 308, 156, 309, 310, 149, 155, 158, 311, 153, 159, 313, 164, 314, 315, 157, 165, 318, 160, 319, 320, 170, 321, 322, 163, 167, 324, 326, 327, 328, 171, 329, 330, 166, 168, 331, 332, 173, 333, 334, 175, 335, 336, 337, 338, 178, 339, 176, 341, 342, 177, 179, 343, 345, 346, 347, 180, 184, 348, 349, 350, 351, 352, 354, 355, 359, 360, 183, 187, 190, 363, 191, 364, 186, 193, 367, 194, 369, 370, 195, 197, 371, 206, 375, 376, 200, 205, 377, 203, 378, 379, 202, 381, 382, 199, 201, 383, 384, 208, 385, 386, 207, 387, 204, 388, 389, 209, 391, 392, 393, 394, 212, 213, 211, 395, 396, 217, 399, 400, 401, 402, 214, 405, 406, 220, 407, 221, 408, 412, 413, 219, 224, 226, 414, 227, 416, 417, 229, 418, 222, 419, 222, 420, 424, 425, 228, 232, 426, 427, 428, 235, 431, 432, 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, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, single, single, single, single, single, single, double, double, 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, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, 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 236, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 55, top 109, bottom 105, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 54, top 108, bottom 111, below 244, parity clockwise, type tetrahedral }, tetrahedral { center 110, above 56, top 112, bottom 122, below 249, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 57, top 118, bottom 125, below 257, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 115, top 127, bottom 124, below 264, parity counterclockwise, type tetrahedral }, tetrahedral { center 120, above 59, top 123, bottom 119, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 126, above 61, top 133, bottom 121, below 270, parity counterclockwise, type tetrahedral }, tetrahedral { center 128, above 58, top 131, bottom 136, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 63, top 138, bottom 151, below 297, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 62, top 147, bottom 148, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 142, above 65, top 152, bottom 139, below 300, parity counterclockwise, type tetrahedral }, tetrahedral { center 149, above 148, top 158, bottom 155, below 311, parity counterclockwise, type tetrahedral }, tetrahedral { center 150, above 64, top 159, bottom 153, below 313, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 66, top 157, bottom 165, below 318, parity clockwise, type tetrahedral }, tetrahedral { center 157, above 154, top 167, bottom 163, below 324, parity counterclockwise, type tetrahedral }, tetrahedral { center 166, above 70, top 175, bottom 161, below 335, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 71, top 162, bottom 178, below 339, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 68, top 177, bottom 179, below 343, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 69, top 180, bottom 184, below 348, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 74, top 187, bottom 190, below 363, parity clockwise, type tetrahedral }, tetrahedral { center 183, above 78, top 191, bottom 181, below 364, parity counterclockwise, type tetrahedral }, tetrahedral { center 186, above 80, top 193, bottom 185, below 367, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 79, top 197, bottom 195, below 371, parity counterclockwise, type tetrahedral }, tetrahedral { center 192, above 77, top 200, bottom 205, below 377, parity clockwise, type tetrahedral }, tetrahedral { center 199, above 83, top 207, bottom 196, below 387, parity counterclockwise, type tetrahedral }, tetrahedral { center 216, above 86, top 224, bottom 226, below 414, parity clockwise, type tetrahedral }, tetrahedral { center 219, above 90, top 229, bottom 215, below 418, parity counterclockwise, type tetrahedral }, tetrahedral { center 225, above 91, top 232, bottom 228, below 426, 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 }, conformers { { x { { 55046, 10, -4 }, { 59365, 10, -4 }, { 6879, 10, -3 }, { 68139, 10, -4 }, { 94297, 10, -4 }, { 102801, 10, -4 }, { 64831, 10, -4 }, { 4623, 10, -3 }, { 69164, 10, -4 }, { 45372, 10, -4 }, { 60852, 10, -4 }, { 23793, 10, -4 }, { 73275, 10, -4 }, { 76958, 10, -4 }, { 45489, 10, -4 }, { 77882, 10, -4 }, { 20603, 10, -4 }, { 80027, 10, -4 }, { 84693, 10, -4 }, { 5457, 10, -3 }, { 81654, 10, -4 }, { 72242, 10, -4 }, { 80751, 10, -4 }, { 89554, 10, -4 }, { 119029, 10, -4 }, { 46575, 10, -4 }, { 93812, 10, -4 }, { 85072, 10, -4 }, { 67497, 10, -4 }, { 83376, 10, -4 }, { 82815, 10, -4 }, { 102397, 10, -4 }, { 87304, 10, -4 }, { 84162, 10, -4 }, { 83972, 10, -4 }, { 48575, 10, -4 }, { 98365, 10, -4 }, { 119437, 10, -4 }, { 82998, 10, -4 }, { 63136, 10, -4 }, { 100478, 10, -4 }, { 3535, 10, -3 }, { 51389, 10, -4 }, { 37455, 10, -4 }, { 102556, 10, -4 }, { 54344, 10, -4 }, { 4476, 10, -3 }, { 58857, 10, -4 }, { 83185, 10, -4 }, { 65512, 10, -4 }, { 54874, 10, -4 }, { 82709, 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10, -4 }, { -14601, 10, -4 }, { -6417, 10, -4 }, { -27929, 10, -4 }, { -30913, 10, -4 }, { 1387, 10, -4 }, { 10518, 10, -4 }, { -14199, 10, -4 }, { 15986, 10, -4 }, { 6527, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, 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, wedge-up, aromatic, aromatic, wedge-up }, aid1 { 100, 106, 107, 110, 115, 118, 120, 126, 128, 140, 141, 142, 149, 150, 154, 157, 166, 168, 172, 174, 182, 183, 186, 188, 192, 199, 203, 203, 212, 213, 216, 219, 220, 221, 225 }, aid2 { 236, 243, 108, 249, 257, 127, 123, 270, 131, 297, 147, 152, 155, 159, 318, 167, 175, 339, 343, 348, 187, 191, 193, 197, 200, 207, 212, 213, 220, 221, 224, 229, 222, 222, 232 } } } } } }, 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 { 821, 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 44 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003000 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,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)-39,96-bis(carboxymethyl)-21,27,30,66-tetrakis(3-guan idinopropyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-16-isob utyl-5a,10-diisopropyl-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-tr itriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]a cetic 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-5a,10-di(propan-2-yl)-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7 a,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]nonadecahe ctan-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)-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-39,96-bis(ca rboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-meth yl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,3 1,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacont aoxo-5a,10-di(propan-2-yl)-9a,10a,13a,14a,1 7a,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-tritriac ontazahexacyclo[55.50.4.424,63.442,81.03,7.0< SUP>44,48]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)-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-5a,10-di(propan-2-yl)-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7 a,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]nonadecahe ctan-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)-5a,10-di(propan-2 -yl)-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,4 1,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacycl o[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)-39,96-bis(carboxymethyl)-21,27,30,66-tetrakis(3-gu anidinopropyl)-78-(4-hydroxybenzyl)-16-isobutyl-5a,10-diisopropyl-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-tetratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-me thylpropyl]-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-tritriacontazah exacyclo[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/C136H215N47O46S6/c1-12-63(9)104-130(227)175-84-56 -232-231-55-83-122(219)166-71(22-16-34-149-135(143)144)114(211)165-72(23-17-35 -150-136(145)146)115(212)168-77(42-100(199)200)118(215)171-81(53-186)121(218)1 69-78(43-101(201)202)119(216)176-86-58-234-230-54-82(174-117(214)74(39-66-26-2 8-67(187)29-27-66)159-94(192)48-154-110(207)75(40-91(138)189)160-95(193)47-153 -109(206)70(164-123(84)220)21-15-33-148-134(141)142)113(210)156-50-96(194)161- 79(51-184)112(209)155-49-97(195)162-80(52-185)120(217)167-76(41-99(197)198)111 (208)152-44-92(190)151-45-98(196)178-102(61(5)6)127(224)177-87(59-235-233-57-8 5(124(221)180-104)172-107(204)65(11)158-93(191)46-157-125(222)88-24-18-36-182( 88)131(86)228)132(229)183-37-19-25-89(183)126(223)179-103(62(7)8)128(225)181-1 05(64(10)13-2)129(226)170-73(38-60(3)4)116(213)163-69(30-31-90(137)188)106(203 )68(108(205)173-83)20-14-32-147-133(139)140/h26-29,60-65,68-89,102-105,184-187 H,12-25,30-59H2,1-11H3,(H2,137,188)(H2,138,189)(H,151,190)(H,152,208)(H,153,20 6)(H,154,207)(H,155,209)(H,156,210)(H,157,222)(H,158,191)(H,159,192)(H,160,193 )(H,161,194)(H,162,195)(H,163,213)(H,164,220)(H,165,211)(H,166,219)(H,167,217) (H,168,212)(H,169,218)(H,170,226)(H,171,215)(H,172,204)(H,173,205)(H,174,214)( H,175,227)(H,176,216)(H,177,224)(H,178,196)(H,179,223)(H,180,221)(H,181,225)(H ,197,198)(H,199,200)(H,201,202)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149 )(H4,145,146,150)/t63-,64-,65-,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-,105-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DMZKJPNLTAGONS-VLXMSEKJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -14, 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 "3435.4287144" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C136H215N47O46S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3436.9" }, { 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)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)CC7=CC=C(C=C7)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)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)CC7=CC=C(C=C7)O)CC(=O)O)C O)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 "3434.4253596" } }, count { heavy-atom 235, 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 } } }