PC-Compounds ::= { { id { id cid 52945815 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 22, 23, 24, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 34, 35, 35, 36, 37, 38, 38, 39, 40, 41, 42, 42, 43, 44, 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, 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, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 90, 91, 91, 93, 94, 94, 94, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 110, 112, 112, 114, 114, 114, 115, 115, 115, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 122, 122, 123, 124, 124, 125, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 133, 134, 134, 135, 135, 136, 136, 137, 137, 138, 138, 141, 143, 144, 144, 144, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 149, 149, 149, 151, 151, 152, 152, 153, 154, 154, 154, 156, 156, 156, 157, 157, 158, 158, 162, 162, 162, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 169, 169, 169, 170, 171, 171, 171, 172, 172, 173, 173, 173, 175, 175, 176, 176, 177, 177, 177, 178, 178, 178, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 184, 186, 186, 188, 188, 189, 189, 189, 192, 192, 192, 193, 193, 193, 195, 195, 195, 196, 196, 196, 197, 198, 198 }, aid2 { 3, 135, 4, 137, 148, 158, 6, 152, 178, 90, 92, 93, 95, 110, 111, 113, 116, 117, 122, 283, 121, 132, 295, 133, 139, 140, 142, 143, 151, 326, 150, 153, 155, 159, 160, 161, 163, 333, 167, 168, 170, 176, 355, 174, 179, 186, 365, 184, 185, 187, 191, 378, 191, 194, 197, 82, 85, 90, 86, 89, 93, 92, 97, 217, 95, 101, 223, 99, 104, 110, 91, 117, 232, 96, 121, 234, 111, 127, 256, 116, 128, 260, 113, 131, 261, 112, 133, 262, 123, 125, 264, 124, 143, 275, 62, 126, 279, 136, 150, 288, 140, 147, 289, 153, 291, 142, 146, 293, 139, 156, 294, 145, 161, 300, 154, 155, 309, 160, 162, 311, 149, 170, 313, 157, 167, 314, 159, 322, 323, 168, 173, 331, 172, 184, 339, 174, 349, 350, 175, 190, 351, 179, 182, 352, 180, 185, 353, 187, 189, 359, 188, 197, 364, 190, 372, 373, 194, 198, 374, 190, 377, 83, 92, 199, 84, 200, 201, 85, 202, 203, 204, 205, 87, 95, 206, 88, 207, 208, 89, 209, 210, 211, 212, 91, 94, 213, 96, 98, 214, 215, 103, 216, 105, 111, 218, 107, 108, 219, 100, 113, 220, 102, 221, 222, 106, 116, 224, 104, 225, 226, 109, 227, 228, 229, 230, 114, 115, 231, 119, 120, 233, 235, 236, 237, 238, 239, 240, 118, 123, 112, 122, 241, 242, 243, 244, 245, 246, 247, 126, 125, 129, 248, 249, 250, 251, 252, 253, 124, 130, 254, 255, 132, 257, 134, 258, 259, 135, 139, 263, 137, 140, 265, 138, 266, 267, 268, 269, 142, 270, 271, 272, 273, 136, 141, 274, 276, 277, 144, 278, 280, 281, 141, 282, 284, 145, 159, 285, 286, 152, 287, 148, 155, 290, 151, 160, 292, 296, 297, 150, 158, 298, 164, 299, 301, 302, 157, 161, 163, 303, 168, 304, 305, 165, 306, 307, 308, 166, 167, 310, 171, 312, 315, 316, 317, 174, 318, 319, 169, 320, 321, 175, 324, 325, 172, 327, 328, 329, 176, 330, 177, 179, 332, 334, 335, 181, 336, 183, 337, 338, 180, 340, 341, 187, 342, 343, 344, 345, 185, 186, 346, 191, 347, 348, 188, 193, 354, 356, 357, 192, 194, 358, 195, 196, 360, 361, 362, 363, 366, 367, 368, 369, 370, 371, 198, 375, 376 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, single, single, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, single, single, double, double, double, single, single, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 82, above 46, top 83, bottom 92, below 199, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 47, top 87, bottom 95, below 206, parity clockwise, type tetrahedral }, tetrahedral { center 91, above 51, top 94, bottom 90, below 213, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 52, top 103, bottom 93, below 216, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 48, top 105, bottom 111, below 218, parity clockwise, type tetrahedral }, tetrahedral { center 99, above 50, top 100, bottom 113, below 220, parity clockwise, type tetrahedral }, tetrahedral { center 101, above 49, top 106, bottom 116, below 224, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 56, top 122, bottom 110, below 241, parity counterclockwise, type tetrahedral }, tetrahedral { center 122, above 16, top 130, bottom 112, below 254, parity counterclockwise, type tetrahedral }, tetrahedral { center 124, above 58, top 132, bottom 121, below 257, parity counterclockwise, type tetrahedral }, tetrahedral { center 127, above 53, top 135, bottom 139, below 263, parity clockwise, type tetrahedral }, tetrahedral { center 128, above 54, top 137, bottom 140, below 265, parity clockwise, type tetrahedral }, tetrahedral { center 136, above 60, top 144, bottom 133, below 278, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 65, top 152, bottom 143, below 287, parity counterclockwise, type tetrahedral }, tetrahedral { center 146, above 63, top 148, bottom 155, below 290, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 61, top 151, bottom 160, below 292, parity clockwise, type tetrahedral }, tetrahedral { center 149, above 68, top 158, bottom 150, below 298, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 24, top 147, bottom 164, below 299, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 66, top 163, bottom 161, below 303, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 69, top 165, bottom 153, below 306, parity counterclockwise, type tetrahedral }, tetrahedral { center 162, above 67, top 166, bottom 167, below 310, parity clockwise, type tetrahedral }, tetrahedral { center 163, above 31, top 171, bottom 154, below 312, parity counterclockwise, type tetrahedral }, tetrahedral { center 172, above 72, top 176, bottom 170, below 330, parity counterclockwise, type tetrahedral }, tetrahedral { center 173, above 71, top 177, bottom 179, below 332, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 35, top 181, bottom 172, below 336, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 76, top 178, bottom 187, below 342, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 75, top 186, bottom 185, below 346, parity counterclockwise, type tetrahedral }, tetrahedral { center 186, above 38, top 193, bottom 182, below 354, parity counterclockwise, type tetrahedral }, tetrahedral { center 189, above 77, top 192, bottom 194, below 358, 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 }, conformers { { x { { 425, 10, -2 }, { 85, 10, -1 }, { 54091, 10, -4 }, { 425, 10, -2 }, { 120417, 10, -4 }, { 38636, 10, -4 }, { 146818, 10, -4 }, { 141667, 10, -4 }, { 10625, 10, -3 }, { 111154, 10, -4 }, { 77917, 10, -4 }, { 74375, 10, -4 }, { 30357, 10, -4 }, { 95625, 10, -4 }, { 14875, 10, -3 }, { 35417, 10, -4 }, { 54643, 10, -4 }, { 100455, 10, -4 }, { 85, 10, -1 }, { 103889, 10, -4 }, { 133571, 10, -4 }, { 6375, 10, -3 }, { 92083, 10, -4 }, { 119, 10, -1 }, { 53125, 10, -4 }, { 150385, 10, -4 }, { 69546, 10, -4 }, { 45769, 10, -4 }, { 153, 10, -1 }, { 100455, 10, -4 }, { 69546, 10, -4 }, { 14875, 10, -3 }, { 425, 10, -2 }, { 85, 10, -2 }, { 32692, 10, -4 }, { 1275, 10, -2 }, { 10625, 10, -4 }, { 47222, 10, -4 }, { 6538, 10, -4 }, { 85, 10, -2 }, { 9444, 10, -4 }, { 425, 10, -2 }, { 1275, 10, -2 }, { 5, 10, -1 }, { 7083, 10, -4 }, { 162273, 10, -4 }, { 98077, 10, -4 }, { 160556, 10, -4 }, { 765, 10, -2 }, { 92083, 10, -4 }, { 162917, 10, -4 }, { 77917, 10, -4 }, { 74375, 10, -4 }, { 6375, 10, -3 }, { 425, 10, -2 }, { 98077, 10, -4 }, { 95, 10, -1 }, { 45, 10, -1 }, { 151786, 10, -4 }, { 74375, 10, -4 }, { 157857, 10, -4 }, { 163462, 10, -4 }, { 77917, 10, -4 }, { 122778, 10, -4 }, { 85, 10, -1 }, { 85, 10, -1 }, { 164333, 10, -4 }, { 12143, 10, -4 }, { 162917, 10, -4 }, { 58846, 10, -4 }, { 9444, 10, -4 }, { 5667, 10, -4 }, { 139643, 10, -4 }, { 120417, 10, -4 }, { 7727, 10, -4 }, { 7083, 10, -4 }, { 7727, 10, -4 }, { 7083, 10, -4 }, { 103214, 10, -4 }, { 6538, 10, -4 }, { 115357, 10, -4 }, { 1445, 10, -2 }, { 115909, 10, -4 }, { 162273, 10, -4 }, { 1615, 10, -2 }, { 124231, 10, -4 }, { 111154, 10, -4 }, { 120417, 10, -4 }, { 92083, 10, -4 }, { 14875, 10, -3 }, { 141667, 10, -4 }, { 131364, 10, -4 }, { 10625, 10, -3 }, { 134583, 10, -4 }, { 73667, 10, -4 }, { 120417, 10, -4 }, { 138125, 10, -4 }, { 131364, 10, -4 }, { 49583, 10, -4 }, { 19615, 10, -4 }, { 116875, 10, -4 }, { 58846, 10, -4 }, { 92083, 10, -4 }, { 6375, 10, -3 }, { 141667, 10, -4 }, { 935, 10, -2 }, { 1105, 10, -2 }, { 1275, 10, -2 }, { 98077, 10, -4 }, { 6375, 10, -3 }, { 66111, 10, -4 }, { 71923, 10, -4 }, { 32692, 10, -4 }, { 138125, 10, -4 }, { 159375, 10, -4 }, { 85, 10, -1 }, { 162273, 10, -4 }, { 78929, 10, -4 }, { 96333, 10, -4 }, { 107667, 10, -4 }, { 71923, 10, -4 }, { 49583, 10, -4 }, { 91071, 10, -4 }, { 66786, 10, -4 }, { 75, 10, -1 }, { 155, 10, -1 }, { 103889, 10, -4 }, { 1275, 10, -2 }, { 85, 10, -1 }, { 49583, 10, -4 }, { 25, 10, -1 }, { 55, 10, -1 }, { 51, 10, -1 }, { 115909, 10, -4 }, { 54091, 10, -4 }, { 425, 10, -2 }, { 1275, 10, -2 }, { 131364, 10, -4 }, { 95625, 10, -4 }, { 10625, 10, -3 }, { 134583, 10, -4 }, { 54091, 10, -4 }, { 69546, 10, -4 }, { 39667, 10, -4 }, { 10625, 10, -3 }, { 47222, 10, -4 }, { 138125, 10, -4 }, { 49583, 10, -4 }, { 2125, 10, -3 }, { 36429, 10, -4 }, { 1275, 10, -2 }, { 103889, 10, -4 }, { 14875, 10, -3 }, { 115909, 10, -4 }, { 6375, 10, -3 }, { 95625, 10, -4 }, { 14875, 10, -3 }, { 425, 10, -2 }, { 71923, 10, -4 }, { 1445, 10, -2 }, { 92083, 10, -4 }, { 150385, 10, -4 }, { 765, 10, -2 }, { 130333, 10, -4 }, { 134583, 10, -4 }, { 137308, 10, -4 }, { 150385, 10, -4 }, { 10625, 10, -4 }, { 134583, 10, -4 }, { 10625, 10, -4 }, { 85, 10, -1 }, { 255, 10, -2 }, { 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10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-up, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down }, aid1 { 57, 57, 82, 86, 91, 96, 97, 99, 101, 109, 109, 112, 118, 118, 122, 124, 125, 127, 128, 129, 134, 136, 138, 145, 146, 147, 149, 151, 154, 157, 162, 163, 172, 173, 176, 180, 182, 186, 189 }, aid2 { 123, 125, 83, 87, 94, 103, 105, 100, 106, 118, 123, 110, 125, 129, 16, 132, 134, 135, 137, 138, 141, 144, 141, 152, 148, 160, 158, 24, 161, 165, 166, 31, 170, 177, 35, 178, 185, 38, 192 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 677, 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 "2021.10.14" }, value ival 47 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 40 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 25 }, { 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 "2021.10.14" }, value binary '00000371F07FFE00700000000000000000000000000162C58B003000 0000000000005801F000001E04180800000D3CE5DE06BFC8F3EB9200A80335F77C00828020B102 221BF9A1B864988A70FEC0D9B194600866B602D8C807BD9FC28E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,5 3R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxo-ethyl)-23-(3-g uanidinopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydroxyet hyl]-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-13-isobutyl-4,32,83-triisopro pyl-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,8 8,91,94,97-nonacosaoxo-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,3 3,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazaheptacyc lo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-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 "2021.10.14" }, value sval "3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,5 3R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxoethyl)-23-(3-ca rbamimidamidopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydr oxyethyl]-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6, 12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94, 97-nonacosaoxo-4,32,83-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17 ,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-tr iacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl ]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13S,20S,23 S,26S,29R,32S,35S,41S,44S,47< I>R,50S,53R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxoeth yl)-23-(3-carbamimidamidopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyeth yl]-26-[(1R)-1-hydroxyethyl]-44-(hydroxymethyl)-41-(1H-indol-3-y lmethyl)-13-(2-methylpropyl)-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58, 64,67,70,73,76,79,82,85,88,91,94,97-nonacosaoxo-4,32,83-tri(propan-2-yl)-a< /I>,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24, 27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazah eptacyclo[51.44.4.429,71.447,86.07,11.03 5,39.059,63]nonahectan-92-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,5 3R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxoethyl)-23-(3-ca rbamimidamidopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydr oxyethyl]-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6, 12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94, 97-nonacosaoxo-4,32,83-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17 ,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-tr iacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl ]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,5 3R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-azanyl-2-oxidanylidene-eth yl)-23-(3-carbamimidamidopropyl)-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-1 3-(2-methylpropyl)-50,65,74,89-tetrakis[(1S)-1-oxidanylethyl]-26-[(1R)-1-oxida nylethyl]-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,8 2,85,88,91,94,97-nonacosakis(oxidanylidene)-4,32,83-tri(propan-2-yl)-a,3a,4a,7 a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69, 72,75,78,81,84,87,90,93,96-triacontazaheptacyclo[51.44.4.429,71.447,86.07,11.0 35,39.059,63]nonahectan-92-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,5 3R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-keto-ethyl)-23-(3- guanidinopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydroxye thyl]-41-(1H-indol-3-ylmethyl)-13-isobutyl-4,32,83-triisopropyl-3,6,12,15,19,2 2,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94,97-nonacos aketo-44-methylol-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39, 42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazaheptacyclo[51 .44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C117H180N36O39S6/c1-49(2)32-65-114(190)151-29-18- 24-75(151)105(181)144-86(51(5)6)108(184)137-68-43-193-194-44-69-100(176)147-91 (56(12)158)113(189)140-71-46-196-197-47-72(141-112(188)90(55(11)157)146-95(171 )62(26-27-84(167)168)129-80(163)39-125-93(68)169)101(177)143-85(50(3)4)107(183 )127-37-79(162)124-38-82(165)142-88(53(9)155)110(186)139-70(98(174)133-63(34-7 7(118)160)96(172)149-92(57(13)159)116(192)153-31-17-23-74(153)104(180)126-40-8 1(164)131-69)45-195-198-48-73(102(178)148-89(54(10)156)111(187)132-61(22-16-28 -122-117(120)121)94(170)134-64(35-78(119)161)103(179)150-128-41-83(166)130-65) 138-109(185)87(52(7)8)145-106(182)76-25-19-30-152(76)115(191)66(135-97(173)67( 42-154)136-99(71)175)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,49-5 7,61-76,85-92,123,128,154-159H,16-19,22-35,37-48H2,1-13H3,(H2,118,160)(H2,119, 161)(H,124,162)(H,125,169)(H,126,180)(H,127,183)(H,129,163)(H,130,166)(H,131,1 64)(H,132,187)(H,133,174)(H,134,170)(H,135,173)(H,136,175)(H,137,184)(H,138,18 5)(H,139,186)(H,140,189)(H,141,188)(H,142,165)(H,143,177)(H,144,181)(H,145,182 )(H,146,171)(H,147,176)(H,148,178)(H,149,172)(H,150,179)(H,167,168)(H4,120,121 ,122)/t53-,54+,55-,56-,57-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73- ,74-,75-,76-,85-,86-,87-,88-,89-,90-,91-,92-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UXGKDCRTOGQACC-YMWYTIKZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -111, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2906.1566219" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C117H180N36O39S6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2907.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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 )NNCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O )CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O) CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)C(C)O)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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)NNCC(=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)C (C)C)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)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)[C@H] (C)O)NC(=O)CNC(=O)[C@@H]9CCCN9C(=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 "2021.10.14" }, value fval { 13, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2905.1532671" } }, count { heavy-atom 198, 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 } } }