PC-Compounds ::= { { id { id cid 50900299 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 25, 26, 27, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 43, 43, 44, 45, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 89, 89, 89, 90, 90, 90, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 97, 97, 97, 99, 99, 99, 100, 100, 100, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 106, 106, 106, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 113, 113, 113, 114, 115, 115, 115, 116, 116, 117, 117, 118, 118, 118, 120, 121, 121, 122, 122, 123, 123, 124, 124, 124, 125, 125, 125, 126, 128, 129, 129, 129, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 135, 135, 135, 136, 136, 136, 137, 138, 139, 139, 140, 140, 140, 141, 142, 142, 143, 143, 144, 144, 146, 146, 148, 148, 148, 149, 149, 149, 150, 150, 151, 151, 153, 153, 153, 154, 154, 154, 156, 156, 156, 157, 158, 158, 159, 159, 159, 160, 161, 161, 162, 162, 162, 163, 163, 163, 166, 166, 166, 169, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 173, 173, 175, 175, 175, 176, 176, 176, 177, 177, 177, 178, 179, 179, 180, 180, 181, 182, 182, 183, 183, 183, 184, 184, 185, 185, 187, 187, 187, 189, 189, 189, 190, 190, 191, 191, 191, 192, 192, 193, 193, 194, 194, 194, 195, 195, 195, 199, 199, 199, 200, 200, 200, 201, 201, 201, 202, 202, 203, 203, 204, 204, 204, 205, 206, 206, 207, 207, 207, 210, 210, 210, 212, 212, 213, 213, 213, 214, 214, 214, 215, 215, 216, 216 }, aid2 { 3, 111, 4, 117, 140, 148, 6, 150, 183, 91, 96, 98, 101, 105, 112, 114, 119, 120, 127, 137, 138, 146, 331, 145, 147, 152, 155, 157, 165, 357, 160, 164, 165, 167, 168, 172, 371, 173, 375, 174, 178, 181, 186, 397, 190, 400, 186, 188, 196, 197, 198, 208, 415, 205, 211, 215, 419, 85, 87, 91, 90, 94, 98, 89, 105, 238, 96, 103, 242, 97, 114, 249, 101, 109, 254, 107, 120, 263, 112, 115, 265, 126, 128, 279, 119, 135, 280, 121, 137, 281, 122, 138, 282, 127, 136, 293, 142, 155, 311, 143, 157, 314, 145, 153, 315, 144, 160, 318, 147, 162, 320, 152, 156, 323, 154, 168, 330, 158, 164, 332, 151, 178, 334, 161, 181, 343, 167, 177, 346, 174, 187, 361, 184, 188, 369, 180, 209, 376, 185, 198, 377, 182, 205, 380, 191, 196, 381, 197, 201, 392, 206, 211, 401, 209, 411, 412, 209, 416, 212, 417, 418, 216, 217, 420, 217, 421, 422, 217, 423, 86, 96, 218, 88, 219, 220, 88, 221, 222, 223, 224, 91, 92, 225, 93, 101, 226, 99, 102, 227, 95, 228, 229, 95, 230, 231, 232, 233, 98, 100, 234, 106, 235, 236, 104, 108, 237, 239, 240, 241, 111, 112, 243, 113, 244, 245, 107, 246, 247, 248, 110, 250, 251, 252, 253, 117, 119, 255, 116, 256, 257, 258, 259, 260, 261, 262, 121, 118, 127, 264, 123, 126, 266, 267, 124, 129, 268, 122, 269, 270, 125, 271, 128, 130, 131, 272, 273, 132, 133, 274, 275, 134, 276, 277, 278, 139, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 141, 294, 145, 295, 296, 146, 147, 297, 142, 143, 141, 298, 144, 299, 300, 301, 149, 302, 150, 303, 152, 304, 305, 306, 151, 307, 308, 165, 309, 310, 312, 313, 167, 316, 159, 164, 317, 155, 163, 319, 168, 169, 321, 158, 172, 322, 171, 324, 325, 161, 166, 326, 173, 174, 327, 170, 328, 329, 175, 176, 333, 179, 335, 336, 180, 337, 338, 186, 339, 340, 341, 342, 344, 345, 347, 348, 349, 350, 351, 352, 188, 190, 353, 185, 192, 193, 354, 355, 182, 189, 356, 184, 358, 359, 197, 360, 362, 363, 196, 199, 364, 195, 365, 366, 367, 368, 194, 198, 370, 202, 372, 203, 373, 200, 207, 374, 204, 378, 379, 382, 383, 384, 213, 385, 386, 210, 211, 387, 208, 388, 208, 389, 212, 390, 391, 206, 215, 393, 394, 395, 396, 214, 398, 399, 402, 403, 404, 405, 406, 216, 407, 408, 409, 410, 413, 414 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, single, single, single, single, double, double, double, single, single, single, single, double, double, double, double, double, single, single, 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, double, 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, double, 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, 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, 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, double, 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 } }, stereo { tetrahedral { center 85, above 47, top 86, bottom 96, below 218, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 49, top 92, bottom 91, below 225, parity counterclockwise, type tetrahedral }, tetrahedral { center 90, above 48, top 93, bottom 101, below 226, parity clockwise, type tetrahedral }, tetrahedral { center 92, above 89, top 102, bottom 99, below 227, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 51, top 100, bottom 98, below 234, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 97, top 108, bottom 104, below 237, parity counterclockwise, type tetrahedral }, tetrahedral { center 103, above 50, top 111, bottom 112, below 243, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 53, top 110, bottom 105, below 250, parity counterclockwise, type tetrahedral }, tetrahedral { center 109, above 52, top 117, bottom 119, below 255, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 54, top 118, bottom 127, below 264, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 115, top 129, bottom 124, below 268, parity counterclockwise, type tetrahedral }, tetrahedral { center 122, above 58, top 125, bottom 120, below 271, parity counterclockwise, type tetrahedral }, tetrahedral { center 136, above 59, top 146, bottom 147, below 297, parity clockwise, type tetrahedral }, tetrahedral { center 142, above 60, top 149, bottom 137, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 61, top 150, bottom 138, below 303, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 63, top 140, bottom 152, below 304, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 68, top 148, bottom 167, below 316, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 62, top 159, bottom 164, below 317, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 66, top 163, bottom 155, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 65, top 169, bottom 168, below 321, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 67, top 172, bottom 157, below 322, parity counterclockwise, type tetrahedral }, tetrahedral { center 161, above 69, top 166, bottom 160, below 326, parity counterclockwise, type tetrahedral }, tetrahedral { center 162, above 64, top 173, bottom 174, below 327, parity clockwise, type tetrahedral }, tetrahedral { center 177, above 70, top 190, bottom 188, below 353, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 75, top 189, bottom 181, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 184, above 72, top 183, bottom 197, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 187, above 71, top 199, bottom 196, below 364, parity counterclockwise, type tetrahedral }, tetrahedral { center 191, above 76, top 194, bottom 198, below 370, parity clockwise, type tetrahedral }, tetrahedral { center 194, above 191, top 207, bottom 200, below 374, parity counterclockwise, type tetrahedral }, tetrahedral { center 201, above 77, top 210, bottom 211, below 387, parity clockwise, type tetrahedral }, tetrahedral { center 206, above 78, top 215, bottom 205, below 393, 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 }, conformers { { x { { 150417, 10, -4 }, { 27941, 10, -4 }, { 95, 10, -1 }, { 31667, 10, -4 }, { 95, 10, -1 }, { 475, 10, -2 }, { 175, 10, -1 }, { 164091, 10, -4 }, { 52778, 10, -4 }, { 74643, 10, -4 }, { 168077, 10, -4 }, { 16625, 10, -3 }, { 55417, 10, -4 }, { 112273, 10, -4 }, { 168077, 10, -4 }, { 172188, 10, -4 }, { 13571, 10, -4 }, { 149286, 10, -4 }, { 178125, 10, -4 }, { 107667, 10, -4 }, { 10556, 10, -4 }, { 116111, 10, -4 }, { 122143, 10, -4 }, { 106875, 10, -4 }, { 2375, 10, -3 }, { 1425, 10, -2 }, { 112273, 10, -4 }, { 7125, 10, -3 }, { 7917, 10, -4 }, { 11875, 10, -3 }, { 124231, 10, -4 }, { 39583, 10, -4 }, { 95, 10, -2 }, { 5588, 10, -4 }, { 77727, 10, -4 }, { 106176, 10, -4 }, { 43182, 10, -4 }, { 117353, 10, -4 }, { 95, 10, -2 }, { 7308, 10, -4 }, { 59375, 10, -4 }, { 8636, 10, -4 }, { 95, 10, -1 }, { 82333, 10, -4 }, { 77727, 10, -4 }, { 69667, 10, -4 }, { 185, 10, -1 }, { 51154, 10, -4 }, { 182692, 10, -4 }, { 181364, 10, -4 }, { 475, 10, -2 }, { 43182, 10, -4 }, { 182692, 10, -4 }, { 182083, 10, -4 }, { 150882, 10, -4 }, { 95, 10, -1 }, { 52778, 10, -4 }, { 176429, 10, -4 }, { 184062, 10, -4 }, { 149286, 10, -4 }, { 7125, 10, -3 }, { 102917, 10, -4 }, { 156071, 10, -4 }, { 5938, 10, -4 }, { 137222, 10, -4 }, { 134583, 10, -4 }, { 855, 10, -2 }, { 7308, 10, -4 }, { 95, 10, -1 }, { 7308, 10, -4 }, { 7917, 10, -4 }, { 13571, 10, -4 }, { 158333, 10, -4 }, { 5, 10, -1 }, { 95, 10, -1 }, { 8636, 10, -4 }, { 83125, 10, -4 }, { 95, 10, -1 }, { 95, 10, -1 }, { 158333, 10, -4 }, { 101786, 10, -4 }, { 51154, 10, -4 }, { 39118, 10, -4 }, { 50294, 10, -4 }, { 164091, 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}, { -330614, 10, -4 }, { -360227, 10, -4 }, { -375063, 10, -4 }, { -355773, 10, -4 }, { -168891, 10, -4 }, { -148505, 10, -4 }, { -193351, 10, -4 }, { -203967, 10, -4 }, { -6235, 10, -2 }, { -6215, 10, -2 }, { -168169, 10, -4 }, { -183896, 10, -4 }, { -5615, 10, -2 }, { -618, 10, -1 }, { -358, 10, -1 }, { -36, 10, 0 }, { -2415, 10, -2 }, { -2235, 10, -2 }, { -258, 10, -1 }, { -26, 10, 0 }, { -2635, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, wedge-up }, aid1 { 55, 55, 85, 89, 90, 92, 97, 100, 103, 107, 109, 115, 116, 116, 118, 122, 123, 123, 128, 130, 134, 136, 139, 142, 143, 144, 151, 153, 154, 156, 158, 161, 162, 177, 179, 179, 182, 184, 187, 191, 192, 193, 194, 201, 202, 203, 206 }, aid2 { 126, 128, 86, 91, 93, 102, 98, 108, 111, 110, 117, 127, 123, 126, 129, 125, 128, 130, 134, 139, 141, 146, 141, 149, 150, 140, 148, 159, 163, 169, 172, 166, 173, 190, 192, 193, 189, 183, 199, 198, 202, 203, 207, 210, 208, 208, 215 } } } } } }, 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 { 727, 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 49 }, { 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 44 }, { 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 38 }, { 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 '00000371F07FFE00700000000000000000000000000162C580003060 0000000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B122 2009D9A1BE6C988A76FEC299B394700866F613D8D807BFDFE28EA0000000000200004000000000 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,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43-(4-aminobutyl)-28-(carb oxymethyl)-31,49-bis(3-guanidinopropyl)-4,46,55,70,73-pentakis(hydroxymethyl)- 34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-40,94-diisopropyl-67-met hyl-22,64,76,88-tetrakis[(1S)-1-methylpropyl]-3,6,9,12,15,21,24,27,30,33,36,39 ,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-2a,3a,6a,7 a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,6 8,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.08 2,86]octahectan-7-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,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43-(4-aminobutyl)-22,64,76 ,88-tetrakis[(2S)-butan-2-yl]-31,49-bis(3-carbamimidamidopropyl)-28-(carboxyme thyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1 H-indol-3-ylmethyl)-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54, 57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3 a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,6 2,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016 ,20.082,86]octahectan-7-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,7S,13R,16S,22 S,28S,31S,34S,37R,40S,43S,46< I>S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94 S)-43-(4-aminobutyl)-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31,49-bi s(3-carbamimidamidopropyl)-28-(carboxymethyl)-4,46,55,70,73-pentakis(hydroxyme thyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67-methyl-3 ,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,9 0,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a ,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,6 5,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.4< SUP>37,79.016,20.082,86]octahectan-7-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-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43-(4-aminobutyl)-22,64,76 ,88-tetrakis[(2S)-butan-2-yl]-31,49-bis(3-carbamimidamidopropyl)-28-(carboxyme thyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1 H-indol-3-ylmethyl)-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54, 57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3 a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,6 2,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016 ,20.082,86]octahectan-7-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,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43-(4-azanylbutyl)-22,64,7 6,88-tetrakis[(2S)-butan-2-yl]-31,49-bis(3-carbamimidamidopropyl)-4,46,55,70,7 3-pentakis(hydroxymethyl)-28-(2-hydroxy-2-oxoethyl)-34-[(4-hydroxyphenyl)methy l]-91-(1H-indol-3-ylmethyl)-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,4 8,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-40, 94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38 ,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50 .44.4.413,58.437,79.016,20.082,86]octahectan-7-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,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43-(4-aminobutyl)-28-(carb oxymethyl)-31,49-bis(3-guanidinopropyl)-34-(4-hydroxybenzyl)-91-(1H-indol-3-yl methyl)-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,6 0,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-67-methyl-4,46,55,70,73-penta methylol-22,64,76,88-tetrakis[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia- 2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86, 89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7 -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/C133H206N38O40S6/c1-14-64(9)101-126(206)144-49-95 (179)147-87-57-213-212-56-86-107(187)143-48-94(178)146-77(37-38-97(181)182)110 (190)155-83(53-174)117(197)160-90-60-216-214-58-88(159-118(198)84(54-175)157-1 19(87)199)120(200)150-76(30-23-41-140-133(137)138)109(189)154-82(52-173)115(19 5)149-74(28-20-21-39-134)111(191)165-100(63(7)8)128(208)163-89(121(201)151-78( 44-69-33-35-71(177)36-34-69)112(192)148-75(29-22-40-139-132(135)136)108(188)15 2-80(46-98(183)184)106(186)142-50-96(180)164-103(66(11)16-3)130(210)170-42-24- 31-92(170)124(204)161-86)59-215-217-61-91(123(203)168-102(65(10)15-2)129(209)1 58-85(55-176)116(196)156-81(51-172)114(194)145-68(13)105(185)167-101)162-125(2 05)93-32-25-43-171(93)131(211)104(67(12)17-4)169-113(193)79(153-127(207)99(62( 5)6)166-122(90)202)45-70-47-141-73-27-19-18-26-72(70)73/h18-19,26-27,33-36,47, 62-68,74-93,99-104,141,172-177H,14-17,20-25,28-32,37-46,48-61,134H2,1-13H3,(H, 142,186)(H,143,187)(H,144,206)(H,145,194)(H,146,178)(H,147,179)(H,148,192)(H,1 49,195)(H,150,200)(H,151,201)(H,152,188)(H,153,207)(H,154,189)(H,155,190)(H,15 6,196)(H,157,199)(H,158,209)(H,159,198)(H,160,197)(H,161,204)(H,162,205)(H,163 ,208)(H,164,180)(H,165,191)(H,166,202)(H,167,185)(H,168,203)(H,169,193)(H,181, 182)(H,183,184)(H4,135,136,139)(H4,137,138,140)/t64-,65-,66-,67-,68-,74-,75-,7 6-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100 -,101-,102-,103-,104-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XIMBUNNVXNNCGM-CKLVWTJCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -69, 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 "3168.3611354" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C133H206N38O40S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3169.7" }, { 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)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)N C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC( C(=O)NC(C(=O)N1)C)CO)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C )CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8 C(=O)N3)C(C)CC)CC(=O)O)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCNC(=N)N)NC (=O)C(NC2=O)CO)CO)CCC(=O)O" }, { 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)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N [C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C (=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[ C@H](C(=O)N1)C)CO)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC (=O)[C@@H](NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H]( C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)CC(=O)O)CCC NC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCNC(=N)N)NC(=O)[C@@H](NC2=O)CO)CO)CCC (=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 { 137, 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 "3167.3577805" } }, count { heavy-atom 217, atom-chiral 31, atom-chiral-def 31, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }