PC-Compounds ::= { { id { id cid 70694195 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 25, 26, 27, 27, 28, 29, 30, 31, 32, 32, 33, 33, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 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, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 68, 68, 68, 69, 69, 69, 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, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 84, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 98, 98, 99, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 108, 108, 108, 109, 109, 109, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 113, 114, 114, 116, 116, 116, 117, 117, 117, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 125, 125, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 132, 132, 132, 133, 133, 133, 134, 134, 134, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 157, 157, 157, 159, 159, 160, 160, 160, 161, 161, 163, 163, 164, 164, 164, 166, 166, 167, 167, 170, 170, 170, 171, 171, 171, 172, 172, 173, 173, 174, 174, 174, 175, 175, 175, 176, 176, 176, 177, 177, 178, 178, 181, 181, 181, 182, 182, 183, 183, 184, 185, 185, 186, 188, 188, 191, 191, 191, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 197, 197, 197, 199, 199, 200, 200, 200, 201, 201, 201, 202, 202, 204, 204, 205, 206, 209, 209, 210, 210, 211, 211, 212, 212, 213 }, aid2 { 83, 84, 89, 90, 100, 253, 99, 101, 107, 115, 124, 126, 131, 136, 142, 143, 144, 151, 158, 161, 377, 163, 382, 165, 168, 169, 180, 187, 390, 187, 188, 391, 189, 192, 198, 203, 208, 423, 209, 424, 207, 208, 79, 82, 84, 83, 86, 223, 85, 90, 228, 89, 96, 232, 92, 99, 238, 101, 103, 247, 102, 251, 252, 107, 111, 263, 110, 135, 270, 115, 119, 275, 114, 124, 281, 118, 144, 291, 120, 143, 292, 128, 131, 298, 126, 134, 300, 137, 142, 317, 125, 162, 326, 136, 154, 329, 141, 158, 335, 135, 340, 341, 151, 157, 339, 135, 342, 155, 169, 346, 152, 179, 350, 165, 176, 364, 164, 180, 365, 168, 181, 366, 162, 371, 372, 162, 380, 179, 385, 386, 185, 190, 387, 179, 388, 189, 191, 389, 190, 394, 395, 190, 399, 192, 200, 403, 193, 203, 406, 195, 198, 407, 201, 207, 414, 205, 206, 415, 204, 214, 420, 214, 425, 426, 214, 427, 80, 83, 215, 81, 216, 217, 82, 218, 219, 220, 221, 85, 87, 222, 88, 89, 224, 225, 226, 227, 91, 229, 230, 92, 93, 94, 95, 231, 97, 233, 98, 234, 235, 236, 237, 101, 239, 240, 100, 241, 100, 242, 102, 104, 243, 105, 107, 244, 106, 245, 246, 108, 109, 248, 110, 249, 250, 254, 255, 256, 257, 258, 259, 260, 261, 112, 115, 262, 116, 264, 265, 114, 121, 127, 266, 126, 267, 125, 268, 269, 118, 129, 133, 271, 131, 272, 123, 136, 273, 122, 124, 274, 138, 276, 277, 139, 140, 278, 130, 279, 280, 285, 286, 282, 283, 284, 132, 142, 287, 146, 288, 289, 148, 149, 290, 145, 293, 294, 295, 296, 297, 147, 151, 299, 143, 153, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 144, 150, 311, 152, 312, 313, 314, 315, 316, 156, 318, 319, 320, 321, 322, 323, 324, 325, 159, 327, 328, 330, 331, 332, 333, 334, 163, 165, 336, 158, 160, 337, 166, 167, 161, 168, 338, 172, 173, 171, 343, 344, 174, 345, 347, 348, 169, 170, 349, 177, 351, 178, 352, 175, 353, 354, 187, 355, 356, 182, 357, 183, 358, 359, 360, 361, 185, 362, 363, 180, 367, 368, 184, 369, 184, 370, 188, 189, 373, 186, 374, 186, 375, 376, 378, 379, 381, 383, 384, 192, 392, 393, 194, 198, 396, 197, 397, 398, 196, 208, 400, 199, 401, 402, 204, 404, 405, 202, 206, 207, 408, 409, 203, 209, 410, 205, 210, 411, 412, 211, 413, 416, 417, 212, 418, 213, 419, 213, 421, 422 }, order { double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, single, single, double, double, double, double, single, single, double, single, single, double, double, double, double, single, single, 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, double, 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, 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, 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, double, 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, double, 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, double, 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, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 79, above 36, top 80, bottom 83, below 215, parity clockwise, type tetrahedral }, tetrahedral { center 85, above 38, top 87, bottom 84, below 222, parity counterclockwise, type tetrahedral }, tetrahedral { center 86, above 37, top 88, bottom 89, below 224, parity clockwise, type tetrahedral }, tetrahedral { center 92, above 40, top 95, bottom 90, below 231, parity counterclockwise, type tetrahedral }, tetrahedral { center 102, above 42, top 104, bottom 99, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 103, above 41, top 105, bottom 107, below 244, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 43, top 112, bottom 115, below 262, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 114, top 127, bottom 121, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 114, above 46, top 113, bottom 126, below 267, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 118, top 133, bottom 129, below 271, parity counterclockwise, type tetrahedral }, tetrahedral { center 118, above 47, top 117, bottom 131, below 272, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 45, top 123, bottom 136, below 273, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 48, top 122, bottom 124, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 128, above 49, top 132, bottom 142, below 287, parity clockwise, type tetrahedral }, tetrahedral { center 134, above 50, top 147, bottom 151, below 299, parity clockwise, type tetrahedral }, tetrahedral { center 137, above 51, top 153, bottom 143, below 301, parity counterclockwise, type tetrahedral }, tetrahedral { center 141, above 54, top 150, bottom 144, below 311, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 53, top 163, bottom 165, below 336, parity clockwise, type tetrahedral }, tetrahedral { center 155, above 58, top 160, bottom 158, below 337, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 56, top 161, bottom 168, below 338, parity clockwise, type tetrahedral }, tetrahedral { center 161, above 19, top 157, bottom 174, below 345, parity clockwise, type tetrahedral }, tetrahedral { center 164, above 61, top 170, bottom 169, below 349, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 62, top 188, bottom 189, below 373, parity clockwise, type tetrahedral }, tetrahedral { center 193, above 72, top 194, bottom 198, below 396, parity clockwise, type tetrahedral }, tetrahedral { center 195, above 73, top 196, bottom 208, below 400, parity clockwise, type tetrahedral }, tetrahedral { center 201, above 74, top 209, bottom 203, below 410, 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 }, conformers { { x { { 183267, 10, -4 }, { 162163, 10, -4 }, { 191927, 10, -4 }, { 1262, 10, -2 }, { 148626, 10, -4 }, { 116689, 10, -4 }, { 219247, 10, -4 }, { 206613, 10, -4 }, { 179292, 10, -4 }, { 164606, 10, -4 }, { 191927, 10, -4 }, { 82645, 10, -4 }, { 151972, 10, -4 }, { 109965, 10, -4 }, { 137286, 10, -4 }, { 55324, 10, -4 }, { 219247, 10, -4 }, { 4269, 10, -3 }, { 223933, 10, -4 }, { 124651, 10, -4 }, { 124651, 10, -4 }, { 206613, 10, -4 }, { 7001, 10, -3 }, { 97331, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 179292, 10, -4 }, { 179292, 10, -4 }, { 151972, 10, -4 }, { 7001, 10, -3 }, { 97331, 10, -4 }, { 3403, 10, -3 }, { 97331, 10, -4 }, { 124651, 10, -4 }, { 4269, 10, -3 }, { 156811, 10, -4 }, { 174606, 10, -4 }, { 13779, 10, -3 }, { 201927, 10, -4 }, { 111337, 10, -4 }, { 223933, 10, -4 }, { 97668, 10, -4 }, { 196613, 10, -4 }, { 71216, 10, -4 }, { 169292, 10, -4 }, { 174606, 10, -4 }, { 65324, 10, -4 }, { 147286, 10, -4 }, { 92645, 10, -4 }, { 201927, 10, -4 }, { 119965, 10, -4 }, { 205273, 10, -4 }, { 141972, 10, -4 }, { 38004, 10, -4 }, { 59626, 10, -4 }, { 223933, 10, -4 }, { 76568, 10, -4 }, { 6001, 10, -3 }, { 118626, 10, -4 }, { 114651, 10, -4 }, { 87331, 10, -4 }, { 196613, 10, -4 }, { 222594, 10, -4 }, { 213933, 10, -4 }, { 127286, 10, -4 }, { 6135, 10, -3 }, { 109965, 10, -4 }, { 169292, 10, -4 }, { 5269, 10, -3 }, { 7001, 10, -3 }, { 141972, 10, -4 }, { 87331, 10, -4 }, { 6001, 10, -3 }, { 114651, 10, -4 }, { 26941, 10, -4 }, { 6135, 10, -3 }, { 4403, 10, -3 }, { 5269, 10, -3 }, { 165946, 10, -4 }, { 164901, 10, -4 }, { 155119, 10, -4 }, { 150119, 10, -4 }, { 174606, 10, -4 }, { 154732, 10, -4 }, { 145221, 10, -4 }, { 183267, 10, -4 }, { 143142, 10, -4 }, { 183267, 10, -4 }, { 191927, 10, -4 }, { 128279, 10, -4 }, { 174606, 10, -4 }, { 120848, 10, -4 }, { 174606, 10, -4 }, { 165946, 10, -4 }, { 122927, 10, -4 }, { 210587, 10, -4 }, { 165946, 10, -4 }, { 157286, 10, -4 }, { 109258, 10, -4 }, { 157286, 10, -4 }, { 219247, 10, -4 }, { 99747, 10, -4 }, { 215273, 10, -4 }, { 92316, 10, -4 }, { 215273, 10, -4 }, { 82805, 10, -4 }, { 206613, 10, -4 }, { 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aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 75, 75, 79, 85, 86, 91, 91, 92, 93, 94, 97, 98, 102, 103, 111, 113, 114, 117, 118, 119, 120, 128, 134, 137, 141, 154, 155, 156, 156, 157, 159, 159, 161, 164, 166, 167, 172, 173, 177, 178, 181, 182, 183, 193, 195, 199, 199, 201, 202, 202, 205, 210, 211, 212 }, aid2 { 205, 206, 83, 38, 37, 93, 94, 40, 97, 98, 100, 100, 42, 41, 43, 127, 46, 133, 47, 45, 48, 49, 50, 51, 54, 53, 58, 166, 167, 56, 172, 173, 19, 61, 177, 178, 182, 183, 184, 184, 62, 186, 186, 72, 73, 202, 206, 74, 205, 210, 211, 212, 213, 213 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 69, 10, 2 } }, { 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 41 }, { 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 49 }, { 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 100 }, { 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 '00000371F07FFE00000000000000000000000000000162C000003060 C180000000005801F400001E00100800000D3CE19E063FCEF3C99200A80335F77C00828020B122 2009D9A1BE6C988A76F6C299B394700866F613D8D807BCDFF28EA0000000000200004000000000 040000000000000000'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 "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amin o]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]am ino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guani dino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S) -1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[2-[[2-[[(1S)-2-[[(1S)- 1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]- 1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-( hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carb amoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]c arbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino ]-5-oxo-pentanoic 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 "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxope ntyl]amino]-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3 -(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]am ino]-5-carbamimidamido-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydrox y-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5- [[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1- [[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1 S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1 -oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxoprop an-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amin o]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropa n-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3 -phenylpropan-2-yl]amino]-5-oxopentanoic 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 "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S )-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[( 2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl] amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphen yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopent anoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5 -carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[ [(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S, 3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2 -[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-( 1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropa n-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]a mino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-meth yl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]am ino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpr opan-2-yl]amino]-5-oxopentanoic 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 "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl ]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphe nyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopen tanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]- 5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidam ido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2 S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino] -1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2 -oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]a mino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-meth yl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-me thyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic 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 "(4S)-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2- [[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl ]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyph enyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-5-carbamimidamido -pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoy lamino]-5-carbamimidamido-pentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-car bamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2 -[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1 -oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidany l-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylid ene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-ox idanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-me thyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]am ino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-m ethyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl] amino]-5-oxidanylidene-pentanoic 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 "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amin o]propanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]a cetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pe ntanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]a mino]-5-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[ [(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbo xy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylo l-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl ]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]car bamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-guanidino-bu tyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]amino]-5-keto-valeric 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/C136H213N43O35/c1-15-71(9)106(127(209)166-86(39-2 7-51-150-134(142)143)115(197)159-74(12)110(192)175-105(70(7)8)126(208)177-107( 72(10)16-2)128(210)170-93(57-78-33-21-18-22-34-78)122(204)178-108(76(14)183)12 9(211)173-96(66-181)114(196)155-61-99(185)154-62-100(186)162-97(67-182)123(205 )163-87(40-28-52-151-135(144)145)118(200)171-94(131(213)214)59-80-60-153-84-37 -24-23-35-82(80)84)176-121(203)92(56-77-31-19-17-20-32-77)168-119(201)89(47-48 -103(189)190)164-116(198)85(38-26-50-149-133(140)141)161-101(187)63-157-113(19 5)95(65-180)172-120(202)90(55-68(3)4)167-117(199)88(41-29-53-152-136(146)147)1 65-125(207)104(69(5)6)174-102(188)64-156-112(194)91(58-79-43-45-81(184)46-44-7 9)169-124(206)98-42-30-54-179(98)130(212)75(13)160-109(191)73(11)158-111(193)8 3(137)36-25-49-148-132(138)139/h17-24,31-35,37,43-46,60,68-76,83,85-98,104-108 ,153,180-184H,15-16,25-30,36,38-42,47-59,61-67,137H2,1-14H3,(H,154,185)(H,155, 196)(H,156,194)(H,157,195)(H,158,193)(H,159,197)(H,160,191)(H,161,187)(H,162,1 86)(H,163,205)(H,164,198)(H,165,207)(H,166,209)(H,167,199)(H,168,201)(H,169,20 6)(H,170,210)(H,171,200)(H,172,202)(H,173,211)(H,174,188)(H,175,192)(H,176,203 )(H,177,208)(H,178,204)(H,189,190)(H,213,214)(H4,138,139,148)(H4,140,141,149)( H4,142,143,150)(H4,144,145,151)(H4,146,147,152)/t71-,72-,73-,74-,75-,76+,83-,8 5-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,104-,105-,106-,107-,108 -/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XOVXGEANVVAAJE-LAGNKGSJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -73, 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 "3009.6242805" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C136H213N43O35" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3010.4" }, { 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)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC (C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO )C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC( =O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCN C(=N)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(C)NC(= O)C(C)NC(=O)C(CCCNC(=N)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](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C( =O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@ H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC (=N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C @H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)NC( =O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)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 { 127, 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 "3008.6209257" } }, count { heavy-atom 214, atom-chiral 26, atom-chiral-def 26, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }