PC-Compounds ::= { { id { id cid 72201035 }, 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 }, element { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 78, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 82, 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, 94, 95, 95, 95, 96, 96, 96, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 111, 111, 111, 112, 112, 112, 112, 113, 113, 113, 113, 115, 115, 115, 116, 116, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 123, 123, 123, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 131, 131, 132, 132, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 149, 149, 150, 150, 154, 155, 156, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 161, 161, 161, 162, 162, 162, 163, 163, 164, 164, 166, 166, 168, 168, 169, 169, 172, 172, 172, 173, 173, 173, 176, 176, 176, 177, 177, 177, 178, 178, 179, 179, 181, 181, 181, 182, 182, 182, 186, 186, 186, 187, 187, 187, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 195, 195, 196, 196, 196, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 200, 205, 205, 206, 206, 207, 207, 208, 208, 209, 209 }, aid2 { 97, 98, 99, 104, 109, 110, 114, 122, 124, 149, 172, 150, 173, 133, 134, 166, 178, 168, 179, 151, 152, 153, 154, 155, 163, 382, 164, 383, 160, 170, 171, 183, 416, 184, 417, 183, 184, 188, 189, 194, 201, 425, 202, 426, 203, 427, 204, 428, 201, 202, 203, 204, 210, 431, 86, 97, 228, 85, 99, 229, 88, 98, 230, 94, 104, 244, 91, 110, 247, 95, 109, 248, 89, 124, 251, 102, 114, 258, 122, 141, 142, 116, 154, 302, 117, 155, 303, 133, 138, 304, 134, 139, 305, 119, 160, 306, 121, 165, 311, 125, 167, 320, 131, 174, 325, 132, 175, 328, 130, 329, 330, 152, 156, 335, 153, 157, 336, 143, 180, 337, 140, 342, 343, 148, 185, 346, 151, 357, 358, 170, 176, 365, 171, 177, 366, 169, 194, 373, 165, 378, 379, 167, 386, 387, 165, 388, 188, 190, 389, 189, 191, 390, 174, 391, 392, 175, 393, 394, 167, 395, 180, 397, 398, 174, 399, 175, 400, 180, 401, 185, 418, 419, 185, 420, 195, 421, 422, 87, 97, 211, 90, 98, 212, 93, 213, 214, 92, 104, 215, 96, 99, 216, 101, 217, 218, 100, 109, 219, 106, 220, 221, 108, 222, 223, 107, 110, 224, 103, 114, 225, 105, 226, 227, 115, 231, 232, 121, 233, 234, 111, 122, 235, 118, 236, 237, 120, 238, 239, 125, 240, 241, 127, 242, 243, 130, 245, 246, 123, 249, 250, 116, 128, 135, 252, 117, 129, 136, 253, 131, 254, 255, 133, 256, 134, 257, 132, 259, 260, 124, 126, 261, 140, 262, 263, 264, 265, 143, 266, 267, 268, 269, 137, 270, 271, 151, 272, 273, 146, 274, 275, 147, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 148, 290, 291, 144, 152, 292, 145, 153, 293, 294, 295, 149, 296, 297, 150, 298, 299, 300, 301, 158, 307, 308, 159, 309, 310, 312, 313, 314, 315, 316, 317, 318, 319, 321, 322, 323, 324, 161, 162, 163, 170, 326, 164, 171, 327, 183, 331, 332, 184, 333, 334, 169, 166, 338, 339, 168, 340, 341, 181, 344, 182, 345, 347, 348, 349, 350, 351, 352, 178, 353, 354, 179, 355, 356, 186, 188, 359, 187, 189, 360, 361, 362, 363, 364, 367, 368, 369, 370, 371, 372, 201, 374, 375, 202, 376, 377, 192, 203, 380, 193, 204, 381, 197, 198, 384, 199, 200, 385, 195, 196, 396, 205, 414, 415, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 206, 207, 208, 423, 209, 424, 210, 429, 210, 430 }, order { double, double, double, double, double, double, double, double, double, single, single, single, single, double, double, single, single, single, single, double, double, double, double, double, single, single, single, single, double, double, double, single, single, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 85, above 43, top 87, bottom 97, below 211, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 42, top 90, bottom 98, below 212, parity clockwise, type tetrahedral }, tetrahedral { center 88, above 44, top 92, bottom 104, below 215, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 48, top 96, bottom 99, below 216, parity clockwise, type tetrahedral }, tetrahedral { center 91, above 46, top 100, bottom 109, below 219, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 45, top 107, bottom 110, below 224, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 47, top 103, bottom 114, below 225, parity clockwise, type tetrahedral }, tetrahedral { center 102, above 49, top 111, bottom 122, below 235, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 116, top 135, bottom 128, below 252, parity counterclockwise, type tetrahedral }, tetrahedral { center 113, above 117, top 136, bottom 129, below 253, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 51, top 112, bottom 133, below 256, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 52, top 113, bottom 134, below 257, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 55, top 126, bottom 124, below 261, parity counterclockwise, type tetrahedral }, tetrahedral { center 138, above 53, top 144, bottom 152, below 292, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 54, top 145, bottom 153, below 293, parity clockwise, type tetrahedral }, tetrahedral { center 156, above 61, top 163, bottom 170, below 326, parity clockwise, type tetrahedral }, tetrahedral { center 157, above 62, top 164, bottom 171, below 327, parity clockwise, type tetrahedral }, tetrahedral { center 163, above 21, top 156, bottom 181, below 344, parity clockwise, type tetrahedral }, tetrahedral { center 164, above 22, top 157, bottom 182, below 345, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 67, top 186, bottom 188, below 359, parity clockwise, type tetrahedral }, tetrahedral { center 177, above 68, top 187, bottom 189, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 73, top 192, bottom 203, below 380, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 74, top 193, bottom 204, below 381, parity clockwise, type tetrahedral }, tetrahedral { center 195, above 84, top 196, bottom 194, below 396, 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 }, conformers { { x { { 411779, 10, -4 }, { 385799, 10, -4 }, { 43776, 10, -3 }, { 359818, 10, -4 }, { 307856, 10, -4 }, { 333837, 10, -4 }, { 281876, 10, -4 }, { 255895, 10, -4 }, { 463741, 10, -4 }, { 255895, 10, -4 }, { 221254, 10, -4 }, { 203933, 10, -4 }, { 143312, 10, -4 }, { 238574, 10, -4 }, { 195273, 10, -4 }, { 342497, 10, -4 }, { 212594, 10, -4 }, { 115991, 10, -4 }, { 238574, 10, -4 }, { 169292, 10, -4 }, { 203933, 10, -4 }, { 88671, 10, -4 }, { 489722, 10, -4 }, { 177953, 10, -4 }, { 88671, 10, -4 }, { 169292, 10, -4 }, { 141972, 10, -4 }, { 177953, 10, -4 }, { 124651, 10, -4 }, { 169292, 10, -4 }, { 6135, 10, -3 }, { 515703, 10, -4 }, { 151972, 10, -4 }, { 6135, 10, -3 }, { 195273, 10, -4 }, { 25369, 10, -4 }, { 160632, 10, -4 }, { 5269, 10, -3 }, { 203933, 10, -4 }, { 3403, 10, -3 }, { 567664, 10, -4 }, { 403119, 10, -4 }, { 4291, 10, -2 }, { 377138, 10, -4 }, { 351158, 10, -4 }, { 325177, 10, -4 }, { 299196, 10, -4 }, { 455081, 10, -4 }, { 273215, 10, -4 }, { 247235, 10, -4 }, { 221254, 10, -4 }, { 160632, 10, -4 }, { 212594, 10, -4 }, { 133312, 10, -4 }, { 481062, 10, -4 }, { 411779, 10, -4 }, { 385799, 10, -4 }, { 333837, 10, -4 }, { 307856, 10, -4 }, { 43776, 10, -3 }, { 195273, 10, -4 }, { 105991, 10, -4 }, { 281876, 10, -4 }, { 463741, 10, -4 }, { 489722, 10, -4 }, { 359818, 10, -4 }, { 186613, 10, -4 }, { 78671, 10, -4 }, { 507042, 10, -4 }, { 42044, 10, -3 }, { 394459, 10, -4 }, { 403119, 10, -4 }, { 186613, 10, -4 }, { 5135, 10, -3 }, { 342497, 10, -4 }, { 316517, 10, -4 }, { 377138, 10, -4 }, { 290536, 10, -4 }, { 325177, 10, -4 }, { 299196, 10, -4 }, { 273215, 10, -4 }, { 498382, 10, -4 }, { 481062, 10, -4 }, { 524363, 10, -4 }, { 42044, 10, -3 }, { 394459, 10, -4 }, { 42044, 10, -3 }, { 368478, 10, -4 }, { 446421, 10, -4 }, { 394459, 10, -4 }, { 316517, 10, -4 }, { 368478, 10, -4 }, { 4291, 10, -2 }, { 342497, 10, -4 }, { 290536, 10, -4 }, { 446421, 10, -4 }, { 411779, 10, -4 }, { 385799, 10, -4 }, { 43776, 10, -3 }, { 316517, 10, -4 }, { 403119, 10, -4 }, { 264555, 10, -4 }, { 290536, 10, -4 }, { 359818, 10, -4 }, { 455081, 10, -4 }, { 377138, 10, -4 }, { 342497, 10, -4 }, { 4291, 10, -2 }, { 307856, 10, -4 }, { 333837, 10, -4 }, { 264555, 10, -4 }, { 229914, 10, -4 }, { 151972, 10, -4 }, { 281876, 10, -4 }, { 325177, 10, -4 }, { 221254, 10, -4 }, { 151972, 10, -4 }, { 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-3 }, { 7965, 10, -3 }, { 5535, 10, -3 }, { -7965, 10, -3 }, { 4035, 10, -3 }, { -12465, 10, -3 }, { 7035, 10, -3 }, { 7155, 10, -3 }, { 4725, 10, -3 }, { 5655, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 85, 86, 88, 89, 91, 94, 95, 102, 112, 113, 116, 117, 119, 138, 139, 156, 157, 163, 164, 176, 177, 190, 191, 195, 205, 205, 206, 207, 208, 209 }, aid2 { 43, 42, 44, 48, 46, 45, 47, 49, 135, 136, 51, 52, 55, 53, 54, 61, 62, 21, 22, 67, 68, 73, 74, 84, 206, 207, 208, 209, 210, 210 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 637, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 50 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 51 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 120 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07FFE000000000000000000000000000000000000003000 00000000000000010000001E00100800000D3CE19806330E83C00600A80221D23800020000A020 000988818E08888B763E82993397700026F6139A9807BFDFA28E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2 -[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-p entanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-g uanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]- 5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]-[2-[2-[3-[[(1S,2S)-1-[[(1S )-3-carboxy-1-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-methyl -propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]carbam oyl]-2-methyl-butyl]amino]-3-oxo-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]prop anoylamino]-3-methyl-pentanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2 -[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-prop yl]amino]-5-oxo-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-[[(2S,3S)-2-[[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[ 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-5-ca rbamimidamido-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-5-carbami midamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1,5-dioxopent yl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]a mino]-5-carbamimidamido-1-oxopentyl]-[2-[2-[3-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[ [(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxoprop an-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methy l-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]-1-oxo propyl]amino]-3-methyl-1-oxopentyl]amino]-5-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[( 1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobut an-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S< /I>)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2 -[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S) -2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]- 5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidam idopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5- carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimid amidopentanoyl]-[2-[2-[3-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[ [(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-m ethylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1- oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethy l]amino]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-5-[[(2S, 3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl] amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2 -[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimida midopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl] amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidami dopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoy l]-[2-[2-[3-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1 S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobuta n-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopro poxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino] -5-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2- [2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-carbami midamido-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamido-pent anoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amin o]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-car bamimidamido-pentanoyl]-[2-[2-[3-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S,3R)-1-[[( 2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl- 1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl] amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-pen tan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propa noylamino]-3-methyl-pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-methyl-1- oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)bu tan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-p entanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2 -[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-p entanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-g uanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino] -5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]-[2-[2-[3-[[(1S,2S)-1-[[(1 S)-3-carboxy-1-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-methy l-propyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]carb amoyl]-2-methyl-butyl]amino]-3-keto-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]p ropanoylamino]-3-methyl-pentanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl )-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy- propyl]amino]-5-keto-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C126H221N43O41/c1-11-67(7)97(114(198)158-82(36-39 -91(177)178)110(194)167-99(69(9)170)116(200)161-85(62-93(181)182)112(196)165-9 5(65(3)4)119(203)204)163-88(174)41-53-207-57-59-209-55-51-169(52-56-210-60-58- 208-54-42-89(175)164-98(68(8)12-2)115(199)159-83(37-40-92(179)180)111(195)168- 100(70(10)171)117(201)162-86(63-94(183)184)113(197)166-96(66(5)6)120(205)206)1 18(202)84(30-22-50-148-126(141)142)160-108(192)80(29-21-49-147-125(139)140)155 -106(190)78(27-19-47-145-123(135)136)156-109(193)81(35-38-87(130)173)157-107(1 91)79(28-20-48-146-124(137)138)154-105(189)77(26-18-46-144-122(133)134)153-104 (188)76(24-14-16-44-128)152-103(187)75(23-13-15-43-127)151-102(186)74(25-17-45 -143-121(131)132)150-90(176)64-149-101(185)73(129)61-71-31-33-72(172)34-32-71/ h31-34,65-70,73-86,95-100,170-172H,11-30,35-64,127-129H2,1-10H3,(H2,130,173)(H ,149,185)(H,150,176)(H,151,186)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H, 156,193)(H,157,191)(H,158,198)(H,159,199)(H,160,192)(H,161,200)(H,162,201)(H,1 63,174)(H,164,175)(H,165,196)(H,166,197)(H,167,194)(H,168,195)(H,177,178)(H,17 9,180)(H,181,182)(H,183,184)(H,203,204)(H,205,206)(H4,131,132,143)(H4,133,134, 144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t67-,68-, 69+,70+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,95-,96-,97-,98 -,99-,100-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TUUJURFRXFAPHQ-HQKVCJTMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -194, 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 "2993.6563685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C126H221N43O41" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2994.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(= O)NC(C(C)C)C(=O)O)NC(=O)CCOCCOCCN(CCOCCOCCC(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O )NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC (=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N) N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1) O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H] (C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CCOCCOCCN(CCOCCOCCC( =O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@ @H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC( =N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O) [C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC (=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 142, 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 "2992.6530136" } }, count { heavy-atom 210, atom-chiral 24, atom-chiral-def 24, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }