PC-Compounds ::= { { id { id cid 46882320 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 37, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 46, 47, 48, 49, 49, 50, 51, 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, 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, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 93, 93, 93, 94, 94, 94, 95, 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, 105, 105, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 114, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 123, 123, 123, 124, 125, 125, 125, 126, 126, 126, 127, 129, 129, 129, 130, 130, 130, 131, 131, 132, 134, 134, 134, 135, 135, 136, 136, 138, 138, 139, 139, 139, 140, 140, 141, 141, 141, 142, 143, 143, 144, 146, 146, 147, 147, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 154, 154, 154, 155, 155, 155, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 161, 161, 162, 162, 164, 164, 165, 165, 165, 167, 167, 167, 168, 169, 169, 169, 171, 171, 171, 172, 172, 172, 173, 173, 174, 174, 174, 175, 175, 176, 176, 177, 177, 178, 178, 178, 180, 180, 180, 183, 183, 183, 185, 185, 185, 186, 186, 186, 187, 188, 188, 188, 190, 190, 191, 191, 191, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 199, 199, 199, 200, 200, 202, 202, 202, 204, 204, 205, 206, 206, 207, 207, 208, 208, 209, 209, 211, 211, 211, 212, 212, 213, 213, 214, 214, 214, 216, 217, 217, 218, 218, 218, 220, 220, 223, 223, 223, 224, 224, 224, 226, 226, 226, 227, 228, 228, 232, 232 }, aid2 { 3, 136, 5, 140, 157, 6, 147, 161, 174, 104, 106, 113, 114, 124, 127, 128, 132, 133, 137, 142, 145, 144, 148, 160, 359, 156, 160, 163, 166, 168, 173, 376, 170, 179, 181, 182, 184, 187, 189, 197, 402, 197, 196, 201, 203, 205, 215, 427, 217, 428, 216, 219, 221, 222, 227, 229, 230, 440, 230, 231, 232, 441, 100, 103, 104, 106, 108, 242, 105, 114, 244, 113, 116, 254, 119, 122, 127, 115, 132, 276, 128, 139, 284, 131, 142, 288, 133, 141, 291, 135, 144, 297, 137, 299, 300, 138, 153, 301, 143, 156, 308, 145, 151, 309, 148, 152, 310, 146, 168, 313, 159, 163, 332, 153, 338, 339, 166, 171, 340, 162, 182, 343, 169, 170, 344, 153, 347, 164, 187, 351, 176, 181, 360, 180, 184, 364, 179, 194, 370, 175, 198, 371, 177, 196, 372, 189, 195, 381, 190, 205, 385, 192, 210, 388, 198, 395, 396, 201, 211, 399, 203, 214, 403, 198, 404, 204, 216, 405, 209, 221, 411, 208, 225, 412, 210, 416, 417, 210, 419, 218, 222, 420, 219, 226, 425, 220, 227, 426, 225, 432, 433, 228, 231, 434, 225, 435, 229, 438, 439, 101, 106, 233, 102, 234, 235, 103, 236, 237, 238, 239, 105, 107, 240, 110, 111, 241, 109, 113, 243, 112, 245, 246, 247, 248, 249, 250, 251, 252, 117, 118, 253, 115, 126, 255, 123, 124, 256, 257, 258, 259, 260, 261, 262, 120, 128, 263, 121, 264, 265, 122, 266, 267, 268, 269, 129, 270, 271, 125, 130, 133, 272, 273, 274, 275, 131, 137, 277, 278, 134, 279, 280, 136, 281, 135, 138, 282, 283, 140, 285, 286, 287, 289, 290, 145, 292, 293, 294, 295, 147, 148, 296, 143, 149, 298, 146, 150, 302, 303, 304, 160, 305, 306, 154, 155, 307, 163, 165, 311, 158, 166, 312, 314, 315, 316, 317, 318, 319, 162, 164, 320, 321, 167, 322, 323, 161, 170, 324, 325, 326, 173, 327, 179, 328, 329, 330, 331, 175, 333, 334, 177, 172, 181, 335, 178, 184, 336, 183, 185, 337, 341, 342, 176, 345, 346, 348, 349, 189, 350, 352, 353, 186, 354, 355, 182, 188, 356, 191, 357, 358, 361, 362, 363, 192, 365, 366, 190, 197, 367, 368, 193, 369, 373, 374, 375, 377, 378, 200, 379, 380, 201, 382, 383, 199, 203, 384, 204, 202, 386, 387, 206, 207, 208, 389, 390, 391, 392, 209, 212, 393, 213, 394, 397, 398, 400, 401, 217, 219, 406, 215, 407, 215, 408, 222, 409, 410, 220, 413, 414, 221, 223, 415, 224, 418, 229, 421, 422, 230, 423, 424, 231, 429, 430, 228, 232, 431, 436, 437 }, 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, double, single, single, double, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, single, single, double, double, double, double, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 100, above 53, top 101, bottom 106, below 233, parity any, type tetrahedral }, tetrahedral { center 105, above 55, top 107, bottom 104, below 240, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 54, top 109, bottom 113, below 243, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 58, top 126, bottom 114, below 255, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 56, top 123, bottom 124, below 256, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 57, top 120, bottom 128, below 263, parity clockwise, type tetrahedral }, tetrahedral { center 125, above 124, top 133, bottom 130, below 272, parity counterclockwise, type tetrahedral }, tetrahedral { center 131, above 60, top 136, bottom 127, below 281, parity counterclockwise, type tetrahedral }, tetrahedral { center 135, above 62, top 140, bottom 132, below 285, parity counterclockwise, type tetrahedral }, tetrahedral { center 141, above 61, top 147, bottom 148, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 143, above 65, top 149, bottom 142, below 298, parity counterclockwise, type tetrahedral }, tetrahedral { center 146, above 68, top 150, bottom 144, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 66, top 165, bottom 163, below 311, parity counterclockwise, type tetrahedral }, tetrahedral { center 152, above 67, top 158, bottom 166, below 312, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 69, top 161, bottom 170, below 324, parity clockwise, type tetrahedral }, tetrahedral { center 162, above 72, top 173, bottom 156, below 327, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 75, top 157, bottom 179, below 328, parity clockwise, type tetrahedral }, tetrahedral { center 169, above 73, top 172, bottom 181, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 171, above 71, top 178, bottom 184, below 336, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 169, top 185, bottom 183, below 337, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 76, top 174, bottom 189, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 180, above 77, top 188, bottom 182, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 190, above 82, top 193, bottom 187, below 369, parity counterclockwise, type tetrahedral }, tetrahedral { center 195, above 81, top 199, bottom 203, below 384, parity clockwise, type tetrahedral }, tetrahedral { center 211, above 85, top 217, bottom 219, below 406, parity clockwise, type tetrahedral }, tetrahedral { center 218, above 93, top 223, bottom 221, below 415, parity counterclockwise, type tetrahedral }, tetrahedral { center 220, above 95, top 224, bottom 216, below 418, parity counterclockwise, type tetrahedral }, tetrahedral { center 228, above 97, top 232, bottom 227, below 431, 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 }, conformers { { x { { 275738, 10, -4 }, { 8767, 10, -3 }, { 27931, 10, -3 }, { 55561, 10, -4 }, { 77926, 10, -4 }, { 45817, 10, -4 }, { 130269, 10, -4 }, { 134534, 10, -4 }, { 124655, 10, -4 }, { 106193, 10, -4 }, { 99372, 10, -4 }, { 25714, 10, -3 }, { 217256, 10, -4 }, { 96443, 10, -4 }, { 87717, 10, -4 }, { 84783, 10, -4 }, { 247055, 10, -4 }, { 16077, 10, -3 }, { 9032, 10, -3 }, { 79938, 10, -4 }, { 246702, 10, -4 }, { 216107, 10, -4 }, { 251276, 10, -4 }, { 105207, 10, -4 }, { 115099, 10, -4 }, { 96116, 10, -4 }, { 204017, 10, -4 }, { 62351, 10, -4 }, { 271955, 10, -4 }, { 41293, 10, -4 }, { 183559, 10, -4 }, { 149766, 10, -4 }, { 275178, 10, -4 }, { 46498, 10, -4 }, { 17559, 10, -3 }, { 1602, 10, -2 }, { 108669, 10, -4 }, { 240992, 10, -4 }, { 76864, 10, -4 }, { 236869, 10, -4 }, { 302487, 10, -4 }, { 214984, 10, -4 }, { 127348, 10, -4 }, { 209501, 10, -4 }, { 183342, 10, -4 }, { 125949, 10, -4 }, { 151213, 10, -4 }, { 178137, 10, -4 }, { 137537, 10, -4 }, { 152213, 10, -4 }, { 179064, 10, -4 }, { 152869, 10, -4 }, { 114975, 10, -4 }, { 125355, 10, -4 }, { 120881, 10, -4 }, { 107345, 10, -4 }, { 236743, 10, -4 }, { 113006, 10, -4 }, { 196373, 10, -4 }, { 251409, 10, -4 }, { 71153, 10, -4 }, { 9995, 10, -3 }, { 69489, 10, -4 }, { 58381, 10, -4 }, { 221971, 10, -4 }, { 143421, 10, -4 }, { 91046, 10, -4 }, { 103165, 10, -4 }, { 9507, 10, -3 }, { 50251, 10, -4 }, { 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wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, wedge-up, wedge-up }, aid1 { 100, 105, 108, 115, 116, 119, 125, 131, 135, 141, 143, 146, 151, 152, 159, 162, 164, 169, 171, 172, 176, 180, 190, 195, 200, 200, 206, 207, 211, 212, 213, 218, 220, 228 }, aid2 { 101, 107, 109, 126, 123, 263, 130, 281, 285, 296, 149, 150, 165, 158, 324, 173, 328, 335, 178, 185, 350, 188, 193, 199, 206, 207, 212, 213, 217, 215, 215, 223, 224, 232 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.10" }, value ival 0 }, { 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 { 812, 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 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 '00000371F07FFE00700000000000000000000000000162C000003000 00000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020 000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C133H209N47O46S6/c1-11-61(8)102-127(224)174-83-55 -230-229-54-82-121(218)164-69(20-14-32-146-132(140)141)112(209)163-70(21-15-33 -147-133(142)143)113(210)166-75(40-98(196)197)116(213)169-79(51-183)119(216)16 7-76(41-99(198)199)117(214)175-85-57-232-227-52-80(172-115(212)72(37-64-24-26- 65(184)27-25-64)157-92(189)46-151-108(205)73(38-89(135)186)158-93(190)45-150-1 07(204)68(162-122(83)219)19-13-31-145-131(138)139)111(208)153-48-94(191)159-77 (49-181)110(207)152-47-95(192)160-78(50-182)118(215)165-74(39-97(194)195)109(2 06)149-42-90(187)148-43-96(193)176-100(59(4)5)126(223)173-81(53-228-231-56-84( 123(220)178-102)170-104(201)62(9)155-91(188)44-154-124(221)86-22-16-34-179(86) 128(85)225)120(217)156-63(10)105(202)177-101(60(6)7)129(226)180-35-17-23-87(18 0)125(222)168-71(36-58(2)3)114(211)161-67(28-29-88(134)185)103(200)66(106(203) 171-82)18-12-30-144-130(136)137/h24-27,58-63,66-87,100-102,181-184H,11-23,28-5 7H2,1-10H3,(H2,134,185)(H2,135,186)(H,148,187)(H,149,206)(H,150,204)(H,151,205 )(H,152,207)(H,153,208)(H,154,221)(H,155,188)(H,156,217)(H,157,189)(H,158,190) (H,159,191)(H,160,192)(H,161,211)(H,162,219)(H,163,209)(H,164,218)(H,165,215)( H,166,210)(H,167,216)(H,168,222)(H,169,213)(H,170,201)(H,171,203)(H,172,212)(H ,173,223)(H,174,224)(H,175,214)(H,176,193)(H,177,202)(H,178,220)(H,194,195)(H, 196,197)(H,198,199)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)(H4,142,143 ,147)/t61-,62-,63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80- ,81-,82-,83-,84-,85-,86-,87?,100-,101-,102-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VQXQHBCTRNITLN-SDULUTCNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -153, 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 "3393.3817642" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C133H209N47O46S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3394.8" }, { 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)NC(C(=O)NC(C(=O) N6CCCC6C(=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)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)N[C@H](C(=O)N [C@H](C(=O)N6CCCC6C(=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)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)CO)CC(=O)O)CCCN C(=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 "3392.3784094" } }, count { heavy-atom 232, atom-chiral 28, atom-chiral-def 27, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }