PC-Compounds ::= { { id { id cid 52952317 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 39, 40, 41, 41, 42, 43, 44, 45, 45, 46, 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, 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, 82, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 96, 96, 96, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 102, 102, 103, 103, 103, 104, 104, 105, 105, 105, 106, 107, 107, 109, 109, 110, 110, 110, 111, 111, 111, 112, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 124, 125, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 131, 131, 131, 133, 134, 134, 135, 135, 137, 137, 137, 138, 138, 138, 139, 140, 141, 141, 142, 142, 143, 143, 145, 145, 146, 146, 146, 147, 147, 147, 148, 149, 149, 149, 150, 150, 150, 151, 152, 152, 153, 153, 154, 154, 156, 156, 158, 158, 158, 159, 161, 161, 162, 162, 162, 163, 163, 165, 165, 165, 166, 166, 166, 167, 167, 168, 168, 170, 170, 170, 171, 171, 171, 172, 172, 172, 174, 174, 174, 175, 175, 175, 177, 177, 177, 178, 178, 181, 182, 182, 183, 183, 185, 185, 185, 186, 186, 186, 187, 187, 189, 189, 189, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 198, 198, 198, 200, 200, 201, 201, 203, 203, 203, 205, 205, 206, 206, 207, 207, 208, 208, 209 }, aid2 { 4, 143, 5, 142, 6, 152, 168, 175, 167, 93, 94, 95, 97, 106, 108, 113, 126, 297, 125, 126, 132, 133, 136, 139, 141, 310, 144, 148, 151, 155, 156, 341, 157, 163, 346, 159, 160, 164, 169, 173, 176, 179, 180, 181, 184, 187, 377, 188, 191, 380, 190, 196, 199, 202, 390, 202, 204, 84, 87, 93, 86, 92, 97, 91, 94, 225, 98, 101, 106, 95, 103, 235, 102, 125, 245, 108, 115, 246, 112, 114, 255, 119, 123, 133, 107, 139, 260, 113, 131, 266, 132, 146, 288, 130, 148, 291, 136, 149, 294, 135, 151, 295, 144, 150, 301, 145, 159, 307, 153, 164, 313, 157, 158, 319, 154, 169, 320, 155, 174, 325, 160, 165, 328, 161, 173, 332, 166, 181, 342, 178, 188, 350, 176, 351, 352, 180, 185, 353, 179, 357, 358, 182, 197, 361, 184, 192, 362, 183, 196, 363, 186, 190, 364, 199, 203, 381, 197, 382, 383, 200, 204, 384, 197, 387, 85, 95, 210, 88, 211, 212, 89, 94, 213, 88, 214, 215, 216, 217, 90, 218, 219, 92, 220, 221, 93, 96, 222, 223, 224, 104, 226, 227, 102, 99, 108, 228, 100, 229, 230, 101, 231, 232, 233, 234, 110, 236, 105, 113, 237, 109, 112, 117, 118, 238, 107, 111, 239, 114, 124, 126, 240, 241, 116, 242, 243, 244, 127, 121, 132, 247, 128, 129, 248, 249, 250, 251, 252, 253, 254, 120, 136, 256, 122, 257, 258, 137, 138, 259, 123, 261, 262, 263, 264, 134, 265, 130, 140, 267, 268, 269, 270, 271, 272, 273, 142, 274, 143, 144, 275, 135, 140, 276, 141, 277, 278, 279, 280, 281, 282, 283, 145, 284, 147, 285, 286, 287, 289, 290, 292, 293, 152, 155, 296, 298, 299, 300, 153, 157, 302, 303, 156, 160, 304, 154, 305, 306, 163, 308, 162, 309, 170, 311, 164, 167, 312, 161, 171, 314, 176, 315, 316, 317, 318, 172, 173, 321, 168, 169, 322, 323, 324, 326, 327, 329, 330, 331, 179, 333, 334, 177, 335, 336, 180, 337, 338, 178, 339, 340, 182, 343, 344, 184, 345, 183, 347, 348, 187, 349, 189, 190, 354, 188, 191, 355, 193, 356, 194, 359, 360, 198, 365, 195, 199, 366, 367, 368, 369, 202, 370, 371, 201, 372, 373, 200, 374, 375, 376, 378, 379, 205, 206, 204, 385, 386, 207, 388, 208, 389, 209, 391, 209, 392, 393 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, single, single, double, double, double, double, double, double, double, double, double, double, single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 84, above 48, top 85, bottom 95, below 210, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 49, top 89, bottom 94, below 213, parity clockwise, type tetrahedral }, tetrahedral { center 91, above 50, top 96, bottom 93, below 222, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 51, top 99, bottom 108, below 228, parity clockwise, type tetrahedral }, tetrahedral { center 102, above 53, top 110, bottom 97, below 236, parity counterclockwise, type tetrahedral }, tetrahedral { center 103, above 52, top 105, bottom 113, below 237, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 57, top 111, bottom 106, below 239, parity counterclockwise, type tetrahedral }, tetrahedral { center 115, above 54, top 121, bottom 132, below 247, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 56, top 120, bottom 136, below 256, parity clockwise, type tetrahedral }, tetrahedral { center 130, above 60, top 142, bottom 125, below 274, parity counterclockwise, type tetrahedral }, tetrahedral { center 131, above 58, top 143, bottom 144, below 275, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 62, top 141, bottom 133, below 277, parity counterclockwise, type tetrahedral }, tetrahedral { center 141, above 21, top 135, bottom 147, below 285, parity clockwise, type tetrahedral }, tetrahedral { center 146, above 59, top 152, bottom 155, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 63, top 156, bottom 160, below 304, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 65, top 163, bottom 148, below 308, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 67, top 162, bottom 151, below 309, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 26, top 150, bottom 170, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 158, above 66, top 167, bottom 164, below 312, parity counterclockwise, type tetrahedral }, tetrahedral { center 161, above 70, top 171, bottom 159, below 314, parity counterclockwise, type tetrahedral }, tetrahedral { center 165, above 69, top 172, bottom 173, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 166, above 71, top 168, bottom 169, below 322, parity clockwise, type tetrahedral }, tetrahedral { center 178, above 72, top 175, bottom 184, below 345, parity clockwise, type tetrahedral }, tetrahedral { center 183, above 78, top 187, bottom 181, below 349, parity counterclockwise, type tetrahedral }, tetrahedral { center 185, above 74, top 189, bottom 190, below 354, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 79, top 191, bottom 188, below 355, parity counterclockwise, type tetrahedral }, tetrahedral { center 187, above 39, top 183, bottom 193, below 356, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 41, top 186, bottom 198, below 365, parity clockwise, type tetrahedral }, tetrahedral { center 192, above 77, top 195, bottom 199, below 366, parity clockwise, 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 }, conformers { { x { { 148594, 10, -4 }, { 133849, 10, -4 }, { 85158, 10, -4 }, { 146442, 10, -4 }, { 13214, 10, -3 }, { 92858, 10, -4 }, { 169824, 10, -4 }, { 166714, 10, -4 }, { 168676, 10, -4 }, { 148341, 10, -4 }, { 49834, 10, -4 }, { 22751, 10, -4 }, { 163457, 10, -4 }, { 147509, 10, -4 }, { 137705, 10, -4 }, { 159129, 10, -4 }, { 52917, 10, -4 }, { 177487, 10, -4 }, { 154047, 10, -4 }, { 55421, 10, -4 }, { 181057, 10, -4 }, { 160197, 10, -4 }, { 118315, 10, -4 }, { 178235, 10, -4 }, { 79135, 10, -4 }, { 121888, 10, -4 }, { 119081, 10, -4 }, { 14008, 10, -3 }, { 92346, 10, -4 }, { 12373, 10, -3 }, { 120985, 10, -4 }, { 155934, 10, -4 }, { 106727, 10, -4 }, { 184115, 10, -4 }, { 65838, 10, -4 }, { 80811, 10, -4 }, { 134191, 10, -4 }, { 11917, 10, -3 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{ -562, 10, -4 }, { 10868, 10, -4 }, { 6053, 10, -4 }, { 40443, 10, -4 }, { 49173, 10, -4 }, { 4999, 10, -3 }, { -32196, 10, -4 }, { -7364, 10, -4 }, { -2718, 10, -4 }, { 48425, 10, -4 }, { 671, 10, -4 }, { -7978, 10, -3 }, { -76228, 10, -4 }, { -7932, 10, -4 }, { 1021, 10, -4 }, { 96, 10, -3 }, { -68488, 10, -4 }, { -847, 10, -4 }, { -11737, 10, -4 }, { 2705, 10, -4 }, { -15777, 10, -4 }, { -26667, 10, -4 }, { -28687, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 55, 55, 84, 86, 91, 98, 102, 103, 104, 104, 107, 109, 109, 114, 115, 119, 124, 127, 130, 131, 134, 135, 141, 146, 150, 153, 154, 156, 158, 161, 165, 166, 178, 183, 185, 186, 187, 191, 192, 201, 201, 205, 206, 207, 208 }, aid2 { 112, 114, 210, 213, 96, 228, 110, 105, 109, 112, 111, 114, 124, 127, 121, 256, 134, 140, 274, 275, 140, 277, 21, 296, 304, 163, 162, 26, 312, 171, 172, 322, 345, 349, 189, 355, 39, 41, 195, 205, 206, 207, 208, 209, 209 } } } } } }, 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 { 726, 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 48 }, { 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 39 }, { 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 27 }, { 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 '00000371F07FFE00700000000000000000000000000162C58B163060 0000000000005801F400001E04100800000D3CE5DE06BFC8F3C99200A80335F77C00828020B102 2009D9A1B864988A70FEC0D9B194600866B602D8C807BF9FC28E80000000000200000000000000 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 "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5 5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-oxo-ethyl)-13-b enzyl-76-(carboxymethyl)-49-(3-guanidinopropyl)-4,19,52,97-tetrakis[(1R)-1-hyd roxyethyl]-82-(hydroxymethyl)-67-(1H-indol-3-ylmethyl)-40-isobutyl-31,58-diiso propyl-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81 ,84,87,90,96,99-triacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20 ,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontaza octacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22 -yl]propanoic 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 "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5 5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-oxoethyl)-49-(3 -carbamimidamidopropyl)-76-(carboxymethyl)-4,19,52,97-tetrakis[(1R)-1-hydroxye thyl]-82-(hydroxymethyl)-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl)-2a,3,6,9 ,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99 -triacontaoxo-13-(phenylmethyl)-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexa thia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,8 3,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74. 091,95]tetradecahectan-22-yl]propanoic 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 "3-[(aS,1R,4S,13S,16R ,19S,22S,28R,31S,34S,40S,46S< /I>,49S,52S,55R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a ,46-bis(2-amino-2-oxoethyl)-13-benzyl-49-(3-carbamimidamidopropyl)-76-(carboxy methyl)-4,19,52,97-tetrakis[(1R)-1-hydroxyethyl]-82-(hydroxymethyl)-67- (1H-indol-3-ylmethyl)-40-(2-methylpropyl)-2a,3,6,9,12,15,18,21,2 4,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontaoxo- 31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13 a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59 ,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79. 428,85.034,38.061,65.070,74.0 91,95]tetradecahectan-22-yl]propanoic 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 "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5 5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-oxoethyl)-13-be nzyl-49-(3-carbamimidamidopropyl)-76-(carboxymethyl)-4,19,52,97-tetrakis[(1R)- 1-hydroxyethyl]-82-(hydroxymethyl)-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl )-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,8 7,90,96,99-triacontaoxo-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a, 2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89, 95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]t etradecahectan-22-yl]propanoic 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 "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5 5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-azanyl-2-oxidanylidene- ethyl)-49-(3-carbamimidamidopropyl)-82-(hydroxymethyl)-76-(2-hydroxy-2-oxoethy l)-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl)-4,19,52,97-tetrakis[(1R)-1-oxi danylethyl]-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75, 78,81,84,87,90,96,99-triacontakis(oxidanylidene)-13-(phenylmethyl)-31,58-di(pr opan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41 ,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4. 416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]propanoic 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 "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5 5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-keto-ethyl)-13- benzyl-76-(carboxymethyl)-49-(3-guanidinopropyl)-4,19,52,97-tetrakis[(1R)-1-hy droxyethyl]-67-(1H-indol-3-ylmethyl)-40-isobutyl-31,58-diisopropyl-2a,3,6,9,12 ,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-tr iacontaketo-82-methylol-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,2 6,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctac yclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]p ropionic 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/C126H184N36O41S6/c1-56(2)37-72-122(200)160-34-19- 28-84(160)115(193)154-95(57(3)4)117(195)149-76-50-204-205-51-77-108(186)147-75 (49-163)107(185)148-78-52-206-207-53-79(152-121(199)99(61(9)166)156-105(183)68 (30-31-93(175)176)138-89(171)46-136-103(76)181)109(187)142-69(38-63-21-12-11-1 3-22-63)101(179)134-44-88(170)133-45-92(174)153-97(59(7)164)119(197)151-80(110 (188)144-71(41-87(128)169)106(184)158-100(62(10)167)125(203)162-36-17-26-82(16 2)113(191)137-48-91(173)140-77)54-208-209-55-81(112(190)157-98(60(8)165)120(19 8)141-67(25-16-32-131-126(129)130)104(182)143-70(40-86(127)168)102(180)135-47- 90(172)139-72)150-118(196)96(58(5)6)155-116(194)85-29-20-35-161(85)123(201)73( 39-64-43-132-66-24-15-14-23-65(64)66)146-114(192)83-27-18-33-159(83)124(202)74 (42-94(177)178)145-111(78)189/h11-15,21-24,43,56-62,67-85,95-100,132,163-167H, 16-20,25-42,44-55H2,1-10H3,(H2,127,168)(H2,128,169)(H,133,170)(H,134,179)(H,13 5,180)(H,136,181)(H,137,191)(H,138,171)(H,139,172)(H,140,173)(H,141,198)(H,142 ,187)(H,143,182)(H,144,188)(H,145,189)(H,146,192)(H,147,186)(H,148,185)(H,149, 195)(H,150,196)(H,151,197)(H,152,199)(H,153,174)(H,154,193)(H,155,194)(H,156,1 83)(H,157,190)(H,158,184)(H,175,176)(H,177,178)(H4,129,130,131)/t59-,60-,61-,6 2-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+ ,95+,96+,97+,98+,99+,100+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FEQIWRDQTOAOES-MIPHNLIASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -87, 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 "3050.1777513" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C126H184N36O41S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3051.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5 CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O )NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C7CCCN7C (=O)C(NC5=O)CC(=O)O)CC8=CNC9=CC=CC=C98)C(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O) NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O )O)C(C)O)CO)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]([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)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C @@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)CC6 =CC=CC=C6)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)O)[C@@H](C)O)C(=O)N[C@ H](C(=O)N7CCC[C@H]7C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)C(C)C)CC9=C NC1=CC=CC=C19)CC(=O)O)CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC2 =O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O" }, { 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 { 133, 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 "3049.1743965" } }, count { heavy-atom 209, 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 } } }