PC-Compounds ::= { { id { id cid 24770228 }, 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 }, element { s, s, s, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 40, 41, 42, 43, 44, 45, 45, 46, 47, 47, 48, 48, 49, 50, 50, 51, 52, 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, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 90, 91, 91, 92, 92, 92, 93, 93, 93, 95, 95, 95, 96, 96, 96, 98, 98, 98, 99, 99, 99, 100, 100, 102, 102, 103, 103, 103, 104, 104, 104, 105, 106, 106, 106, 107, 107, 108, 108, 109, 109, 109, 109, 110, 110, 112, 112, 112, 113, 113, 114, 114, 114, 114, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 122, 122, 122, 123, 123, 123, 127, 127, 127, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 134, 134, 134, 135, 135, 136, 136, 136, 137, 137, 137, 139, 140, 140, 140, 141, 141, 142, 142, 142, 144, 145, 145, 146, 146, 147, 147, 147, 148, 148, 148, 150, 150, 152, 152, 153, 153, 154, 154, 154, 155, 155, 157, 157, 157, 158, 158, 159, 159, 160, 160, 161, 161, 161, 162, 163, 163, 163, 164, 164, 164, 165, 168, 168, 168, 169, 169, 169, 172, 172, 172, 174, 174, 174, 175, 175, 175, 177, 177, 179, 179, 180, 180, 181, 181, 182, 182, 182, 183, 183, 184, 184, 185, 185, 185, 186, 186, 187, 187, 188, 190, 190, 190, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 196, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 201, 201, 202, 202, 203, 203, 205, 205, 205, 206, 206, 206, 207, 207, 207, 208, 211, 211, 212, 212, 213, 213, 217, 217, 218, 218, 220, 220, 220, 222, 222, 223, 223, 225, 225, 226, 228, 228, 228, 229, 229 }, aid2 { 4, 132, 3, 141, 160, 190, 6, 153, 202, 94, 97, 100, 258, 101, 105, 111, 126, 323, 124, 125, 126, 128, 133, 138, 139, 143, 144, 150, 372, 149, 151, 156, 166, 167, 170, 171, 173, 183, 404, 184, 405, 176, 178, 189, 195, 203, 416, 204, 208, 209, 210, 214, 215, 219, 421, 216, 221, 422, 225, 423, 219, 230, 424, 224, 226, 227, 91, 97, 238, 94, 95, 240, 96, 105, 248, 101, 103, 249, 111, 120, 271, 110, 125, 272, 113, 144, 290, 115, 139, 291, 119, 138, 293, 128, 131, 296, 124, 140, 297, 143, 147, 311, 133, 163, 313, 142, 151, 316, 145, 149, 317, 136, 167, 320, 134, 170, 319, 148, 156, 326, 154, 166, 339, 162, 165, 340, 161, 176, 347, 164, 178, 348, 155, 189, 350, 172, 173, 353, 171, 198, 365, 168, 208, 367, 182, 204, 376, 192, 210, 387, 195, 207, 390, 191, 226, 395, 197, 216, 396, 206, 209, 397, 213, 215, 400, 224, 229, 415, 214, 417, 418, 227, 419, 420, 91, 92, 93, 231, 94, 232, 98, 233, 234, 235, 236, 237, 99, 101, 239, 97, 100, 241, 242, 243, 244, 102, 245, 246, 104, 247, 107, 108, 106, 111, 250, 251, 252, 253, 113, 126, 254, 255, 117, 256, 118, 257, 110, 112, 259, 260, 124, 261, 122, 123, 262, 263, 264, 115, 116, 265, 266, 128, 267, 129, 130, 268, 121, 269, 121, 270, 125, 127, 273, 132, 133, 274, 275, 276, 277, 278, 279, 280, 281, 135, 282, 283, 284, 285, 286, 287, 288, 289, 141, 143, 292, 294, 295, 137, 149, 298, 158, 159, 138, 153, 299, 146, 300, 301, 145, 151, 302, 303, 304, 305, 150, 156, 306, 155, 307, 308, 152, 165, 157, 171, 309, 160, 166, 310, 175, 312, 162, 179, 314, 315, 169, 173, 318, 321, 322, 177, 324, 325, 180, 327, 181, 328, 329, 330, 167, 183, 331, 186, 178, 332, 333, 174, 176, 334, 335, 170, 185, 336, 187, 337, 338, 184, 195, 341, 193, 342, 343, 344, 345, 346, 200, 201, 194, 349, 188, 351, 188, 352, 189, 199, 354, 355, 356, 205, 357, 214, 358, 359, 196, 360, 211, 212, 361, 191, 362, 363, 209, 364, 203, 204, 366, 219, 368, 369, 196, 370, 371, 202, 215, 373, 210, 374, 375, 227, 377, 378, 217, 379, 218, 380, 381, 382, 220, 383, 384, 385, 386, 216, 225, 388, 224, 228, 389, 213, 222, 391, 223, 392, 393, 394, 221, 398, 221, 399, 401, 402, 403, 230, 406, 230, 407, 408, 409, 229, 410, 411, 412, 413, 414 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, double, single, single, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, single, single, single, single, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 90, above 91, top 93, bottom 92, below 231, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 54, top 90, bottom 94, below 232, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 55, top 99, bottom 101, below 239, parity clockwise, type tetrahedral }, tetrahedral { center 96, above 56, top 100, bottom 97, below 241, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 9, top 96, bottom 104, below 247, parity clockwise, type tetrahedral }, tetrahedral { center 103, above 57, top 106, bottom 111, below 250, parity clockwise, type tetrahedral }, tetrahedral { center 110, above 59, top 109, bottom 124, below 261, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 61, top 114, bottom 128, below 267, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 62, top 127, bottom 125, below 273, parity counterclockwise, type tetrahedral }, tetrahedral { center 120, above 58, top 132, bottom 133, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 131, above 63, top 141, bottom 143, below 292, parity clockwise, type tetrahedral }, tetrahedral { center 134, above 70, top 137, bottom 149, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 136, above 69, top 153, bottom 138, below 299, parity counterclockwise, type tetrahedral }, tetrahedral { center 142, above 67, top 150, bottom 156, below 306, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 65, top 157, bottom 171, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 71, top 160, bottom 166, below 310, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 23, top 142, bottom 175, below 312, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 72, top 169, bottom 173, below 318, parity clockwise, type tetrahedral }, tetrahedral { center 161, above 74, top 183, bottom 167, below 331, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 75, top 174, bottom 176, below 334, parity clockwise, type tetrahedral }, tetrahedral { center 168, above 79, top 185, bottom 170, below 336, parity counterclockwise, type tetrahedral }, tetrahedral { center 172, above 77, top 184, bottom 195, below 341, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 80, top 199, bottom 189, below 354, parity counterclockwise, type tetrahedral }, tetrahedral { center 184, above 33, top 172, bottom 205, below 357, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 83, top 190, bottom 209, below 364, parity clockwise, type tetrahedral }, tetrahedral { center 192, above 81, top 203, bottom 204, below 366, parity clockwise, type tetrahedral }, tetrahedral { center 197, above 84, top 202, bottom 215, below 373, parity clockwise, type tetrahedral }, tetrahedral { center 203, above 38, top 192, bottom 220, below 383, parity clockwise, type tetrahedral }, tetrahedral { center 206, above 85, top 225, bottom 216, below 388, parity counterclockwise, type tetrahedral }, tetrahedral { center 207, above 82, top 228, bottom 224, below 389, 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 }, conformers { { x { { 539467, 10, -4 }, { 195839, 10, -4 }, { 205179, 10, -4 }, { 544436, 10, -4 }, { 266777, 10, -4 }, { 258437, 10, -4 }, { 342875, 10, -4 }, { 252412, 10, -4 }, { 210372, 10, -4 }, { 427387, 10, -4 }, { 166642, 10, -4 }, { 496004, 10, -4 }, { 49439, 10, -3 }, { 297158, 10, -4 }, { 303358, 10, -4 }, { 486, 10, -1 }, { 157908, 10, -4 }, { 512428, 10, -4 }, { 294724, 10, -4 }, { 146886, 10, -4 }, { 148447, 10, -4 }, { 95656, 10, -4 }, { 270275, 10, -4 }, { 15062, 10, -3 }, { 277296, 10, -4 }, { 247528, 10, -4 }, { 251878, 10, -4 }, { 333589, 10, -4 }, { 168402, 10, -4 }, { 82189, 10, -4 }, { 342345, 10, -4 }, { 36618, 10, -3 }, { 409974, 10, -4 }, { 399825, 10, -4 }, { 459656, 10, -4 }, { 47806, 10, -4 }, { 426923, 10, -4 }, { 26092, 10, -4 }, { 28723, 10, -4 }, { 196871, 10, -4 }, { 490696, 10, -4 }, { 40652, 10, -4 }, { 190647, 10, -4 }, { 230643, 10, -4 }, { 44213, 10, -3 }, { 33651, 10, -3 }, { 66107, 10, -4 }, { 37504, 10, -3 }, { 425316, 10, -4 }, { 34838, 10, -3 }, { 495661, 10, -4 }, { 54047, 10, -3 }, { 47865, 10, -4 }, { 28294, 10, -3 }, { 369195, 10, -4 }, { 197787, 10, -4 }, { 446401, 10, -4 }, { 505475, 10, -4 }, { 293, 10, -1 }, { 123753, 10, -4 }, { 158643, 10, -4 }, { 289742, 10, -4 }, { 172263, 10, -4 }, { 283382, 10, -4 }, { 130423, 10, -4 }, { 487558, 10, -4 }, { 262708, 10, -4 }, { 157555, 10, -4 }, { 304317, 10, -4 }, { 169205, 10, -4 }, { 234886, 10, -4 }, { 282421, 10, -4 }, { 158864, 10, -4 }, { 371718, 10, -4 }, { 433022, 10, -4 }, { 6955, 10, -3 }, { 368699, 10, -4 }, { 73894, 10, -4 }, { 191389, 10, -4 }, { 41555, 10, -4 }, { 43062, 10, -4 }, { 445988, 10, -4 }, { 539349, 10, -4 }, { 289301, 10, -4 }, { 441074, 10, -4 }, { 219913, 10, -4 }, { 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-41305, 10, -4 }, { -189253, 10, -4 }, { -189428, 10, -4 }, { -180661, 10, -4 }, { -112789, 10, -4 }, { -104804, 10, -4 }, { -136256, 10, -4 }, { -1251, 10, -4 }, { -85892, 10, -4 }, { -92456, 10, -4 }, { 9002, 10, -3 }, { 99276, 10, -4 }, { -15279, 10, -4 }, { -157427, 10, -4 }, { -41981, 10, -4 }, { -281264, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, aromatic, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, wedge-up, wedge-down, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 73, 73, 90, 91, 95, 96, 100, 102, 102, 103, 107, 108, 110, 115, 117, 118, 119, 120, 131, 134, 135, 135, 136, 142, 146, 146, 147, 148, 150, 152, 152, 154, 158, 159, 161, 162, 164, 168, 172, 177, 177, 179, 180, 181, 182, 184, 186, 187, 187, 191, 192, 194, 197, 200, 201, 203, 206, 207, 211, 212, 217, 218, 222, 223 }, aid2 { 162, 165, 93, 232, 99, 241, 9, 107, 108, 106, 117, 118, 109, 114, 121, 121, 127, 274, 292, 137, 158, 159, 299, 306, 152, 165, 157, 310, 23, 162, 179, 169, 180, 181, 183, 186, 174, 185, 341, 200, 201, 194, 188, 188, 199, 33, 196, 211, 212, 364, 366, 196, 373, 217, 218, 38, 225, 228, 222, 223, 221, 221, 230, 230 } } } } } }, 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 { 782, 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 53 }, { 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 46 }, { 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 31 }, { 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 '00000371F07FFE007000000000000000000000000001600000003060 C183000000005801F400001E04100800000D3CE5DE06BECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000 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-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-amino-2-oxo-ethyl)-52, 73-dibenzyl-55-(carboxymethyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67- bis(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl) -22,76-diisobutyl-94-methyl-49-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,2 9,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritria contaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45 ,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracycl o[56.41.4.47,70.425,85]hendecahectan-64-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-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-amino-2-oxoethyl)-49-[ (2S)-butan-2-yl]-55-(carboxymethyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]- 4,67-bis(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylme thyl)-94-methyl-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38, 41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-52 ,73-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,3 3,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacon tazatetracyclo[56.41.4.47,70.425,85]hendecahectan-64-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-[(1R,4S,7R,13S,16S,22 S,25R,28S,34S,37S,46S,49S,52< I>S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-ami no-2-oxoethyl)-52,73-dibenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-3 4,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88- bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-94-methyl-22,76-b is(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62 ,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-1a,2a,5a ,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36, 39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazat etracyclo[56.41.4.47,70.425,85]hendecahectan-64-yl]propa noic 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-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-amino-2-oxoethyl)-52,7 3-dibenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,82,91-tetrakis[(1R)-1 -hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-( 1H-indol-3-ylmethyl)-94-methyl-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23, 26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tri triacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,4 2,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetra cyclo[56.41.4.47,70.425,85]hendecahectan-64-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-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-azanyl-2-oxidanylidene -ethyl)-49-[(2S)-butan-2-yl]-4,67-bis(hydroxymethyl)-55-(2-hydroxy-2-oxoethyl) -28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-94-methyl-22,76-b is(2-methylpropyl)-34,46,82,91-tetrakis[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,2 0,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,9 8-tritriacontakis(oxidanylidene)-52,73-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-he xathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75 ,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendeca hectan-64-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-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-amino-2-keto-ethyl)-52 ,73-dibenzyl-55-(carboxymethyl)-28,88-bis(4-hydroxybenzyl)-34,46,82,91-tetraki s[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-22,76-diisobutyl-2,5,8,11,14,1 7,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,9 5,98-tritriacontaketo-94-methyl-4,67-dimethylol-49-[(1S)-1-methylpropyl]-1a,2a ,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,6 0,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,7 0.425,85]hendecahectan-64-yl]propionic 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/C141H194N36O47S6/c1-12-66(6)112-137(220)164-86(40 -73-23-17-14-18-24-73)127(210)163-91(46-111(198)199)129(212)168-94-58-225-227- 60-96-133(216)167-93(57-179)131(214)169-95-59-226-228-62-98(171-132(215)92(56- 178)166-124(207)81(35-36-110(196)197)154-103(189)51-151-122(94)205)135(218)160 -85(39-72-21-15-13-16-22-72)126(209)158-82(37-64(2)3)118(201)149-54-108(194)17 5-114(69(9)181)140(223)172-99(136(219)161-87(42-75-29-33-78(185)34-30-75)130(2 13)177-116(71(11)183)138(221)153-67(7)117(200)146-50-106(192)157-96)63-230-229 -61-97(170-125(208)83(38-65(4)5)155-104(190)52-148-120(203)88(43-76-47-144-80- 26-20-19-25-79(76)80)162-128(211)90(45-101(143)187)156-105(191)53-152-123(95)2 06)134(217)159-84(41-74-27-31-77(184)32-28-74)119(202)150-55-109(195)174-113(6 8(8)180)139(222)165-89(44-100(142)186)121(204)147-48-102(188)145-49-107(193)17 3-115(70(10)182)141(224)176-112/h13-34,47,64-71,81-99,112-116,144,178-185H,12, 35-46,48-63H2,1-11H3,(H2,142,186)(H2,143,187)(H,145,188)(H,146,200)(H,147,204) (H,148,203)(H,149,201)(H,150,202)(H,151,205)(H,152,206)(H,153,221)(H,154,189)( H,155,190)(H,156,191)(H,157,192)(H,158,209)(H,159,217)(H,160,218)(H,161,219)(H ,162,211)(H,163,210)(H,164,220)(H,165,222)(H,166,207)(H,167,216)(H,168,212)(H, 169,214)(H,170,208)(H,171,215)(H,172,223)(H,173,193)(H,174,195)(H,175,194)(H,1 76,224)(H,177,213)(H,196,197)(H,198,199)/t66-,67-,68+,69+,70+,71+,81-,82-,83-, 84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,112-,113-,114- ,115-,116-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OIRWBFAFBZPLGW-ADEHTVSPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -68, 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 "3336.2254893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C141H194N36O47S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3337.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSC C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC( C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(= O)CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CNC7=CC=CC=C76)CC(C)C)C(=O)NC(C(=O )NC(C(=O)NC(C(=O)NCC(=O)N3)C)C(C)O)CC8=CC=C(C=C8)O)C(C)O)CC(C)C)CC9=CC=CC=C9)N C(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C @H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C @H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NC C(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O )[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CNC7=CC=CC=C 76)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)C)[C@@H](C)O)CC8= CC=C(C=C8)O)[C@@H](C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC 2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1" }, { 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 { 145, 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 "3335.2221345" } }, count { heavy-atom 230, atom-chiral 30, atom-chiral-def 30, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }