PC-Compounds ::= { { id { id cid 56842084 }, 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 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 39, 40, 40, 41, 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, 55, 55, 55, 56, 56, 57, 57, 57, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 70, 71, 71, 72, 72, 73, 73, 73, 74, 74, 74, 74, 75, 75, 76, 76, 77, 77, 77, 78, 78, 79, 79, 79, 80, 81, 81, 82, 82, 83, 83, 83, 84, 85, 85, 86, 86, 86, 87, 89, 89, 90, 90, 90, 91, 92, 92, 92, 93, 93, 94, 95, 95, 95, 96, 97, 97, 97, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 103, 103, 103, 104, 104, 105, 105, 105, 106, 106, 107, 107, 108, 108, 108, 109, 109, 110, 110, 111, 111, 112, 113, 113, 113, 114, 114, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 119, 120, 120, 120, 121, 121, 121, 122, 122, 123, 123, 123, 124, 124, 125, 126, 126, 127, 127, 127, 128, 128, 129, 129, 130, 130, 130, 131, 131, 132, 133, 134, 134, 135, 136, 136, 137, 138, 138, 139, 139, 140, 140, 141, 141, 142, 143, 143, 144, 144, 145, 145, 146, 146, 146, 147, 147, 148, 149, 150, 150, 151, 151, 151, 152, 152, 153, 153, 154, 155, 155, 156, 157, 158, 158, 161, 161, 162, 163, 164, 164, 164, 165, 165, 166, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 172, 172, 172, 174, 174, 175, 175, 175, 176, 178, 178, 178, 179, 179, 180, 180, 182, 182, 182, 183, 183, 183, 184, 184, 184, 186, 186, 187, 187, 187, 188, 188, 188, 191, 191, 192, 194, 194, 195, 197, 197, 197, 198, 198, 198, 199, 199, 200, 200, 200, 201, 201, 201, 202, 202, 202, 203, 203, 203, 204, 205, 207 }, aid2 { 190, 192, 193, 195, 199, 200, 201, 80, 96, 78, 222, 88, 101, 88, 91, 103, 96, 102, 116, 102, 107, 256, 121, 126, 126, 131, 120, 287, 130, 138, 137, 141, 138, 145, 137, 151, 129, 300, 132, 301, 134, 302, 135, 303, 136, 304, 143, 160, 133, 140, 306, 144, 307, 147, 309, 150, 310, 148, 149, 152, 311, 157, 170, 159, 160, 165, 333, 166, 173, 180, 352, 181, 185, 189, 196, 206, 75, 82, 86, 76, 84, 90, 98, 112, 246, 106, 109, 111, 128, 293, 294, 155, 166, 312, 156, 167, 315, 159, 164, 317, 163, 167, 160, 321, 322, 171, 176, 173, 175, 334, 176, 177, 179, 184, 343, 177, 344, 345, 181, 187, 351, 185, 358, 359, 186, 360, 361, 189, 362, 363, 190, 191, 193, 194, 196, 197, 366, 69, 202, 203, 70, 385, 204, 204, 207, 205, 207, 206, 387, 388, 75, 76, 79, 81, 77, 208, 78, 209, 80, 83, 85, 80, 88, 82, 210, 211, 212, 84, 89, 213, 214, 92, 215, 216, 91, 87, 217, 87, 218, 219, 220, 94, 221, 223, 224, 225, 93, 226, 227, 228, 94, 95, 229, 97, 98, 102, 100, 99, 230, 231, 104, 105, 106, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 108, 110, 107, 242, 243, 244, 245, 109, 113, 111, 247, 248, 249, 250, 112, 114, 251, 252, 115, 117, 253, 254, 118, 255, 119, 257, 258, 259, 260, 261, 262, 263, 119, 264, 265, 122, 123, 133, 122, 124, 266, 267, 268, 125, 269, 270, 125, 132, 135, 127, 271, 128, 272, 273, 129, 274, 131, 275, 134, 137, 276, 146, 277, 139, 147, 136, 278, 142, 141, 279, 280, 140, 281, 142, 148, 143, 282, 150, 283, 149, 144, 284, 145, 285, 152, 286, 288, 289, 290, 291, 292, 153, 154, 295, 296, 155, 156, 297, 298, 299, 154, 157, 158, 159, 305, 163, 161, 162, 308, 162, 313, 314, 316, 165, 169, 318, 168, 319, 171, 320, 172, 173, 323, 324, 325, 326, 327, 328, 329, 174, 330, 331, 332, 177, 178, 180, 181, 335, 179, 336, 337, 338, 182, 339, 183, 340, 185, 341, 342, 346, 347, 348, 186, 349, 350, 189, 353, 188, 354, 355, 190, 356, 357, 192, 193, 364, 195, 196, 365, 198, 367, 368, 199, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 205, 206, 386 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, double, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, 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, double, single, single, 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, 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, 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 } }, stereo { tetrahedral { center 74, above 75, top 76, bottom 79, below 81, parity clockwise, type tetrahedral }, tetrahedral { center 75, above 46, top 77, bottom 74, below 208, parity counterclockwise, type tetrahedral }, tetrahedral { center 76, above 47, top 78, bottom 74, below 209, parity counterclockwise, type tetrahedral }, tetrahedral { center 77, above 75, top 80, bottom 83, below 85, parity clockwise, type tetrahedral }, tetrahedral { center 78, above 5, top 76, bottom 80, below 88, parity clockwise, type tetrahedral }, tetrahedral { center 80, above 4, top 78, bottom 77, below 212, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 93, top 97, bottom 98, below 102, parity clockwise, type tetrahedral }, tetrahedral { center 99, above 97, top 106, bottom 105, below 232, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 12, top 105, bottom 109, below 113, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 15, top 123, bottom 122, below 133, parity counterclockwise, type tetrahedral }, tetrahedral { center 121, above 13, top 122, bottom 124, below 266, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 13, top 127, bottom 14, below 271, parity counterclockwise, type tetrahedral }, tetrahedral { center 128, above 50, top 127, bottom 129, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 129, above 20, top 131, bottom 128, below 275, parity counterclockwise, type tetrahedral }, tetrahedral { center 130, above 16, top 134, bottom 137, below 276, parity clockwise, type tetrahedral }, tetrahedral { center 131, above 14, top 146, bottom 129, below 277, parity counterclockwise, type tetrahedral }, tetrahedral { center 134, above 22, top 136, bottom 130, below 278, parity counterclockwise, type tetrahedral }, tetrahedral { center 136, above 24, top 134, bottom 141, below 279, parity clockwise, type tetrahedral }, tetrahedral { center 137, above 17, top 19, bottom 130, below 280, parity clockwise, type tetrahedral }, tetrahedral { center 138, above 16, top 18, bottom 140, below 281, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 27, top 138, bottom 143, below 282, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 17, top 150, bottom 136, below 283, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 25, top 144, bottom 140, below 284, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 28, top 143, bottom 145, below 285, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 18, top 144, bottom 152, below 286, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 19, top 155, bottom 156, below 297, parity any, type tetrahedral }, tetrahedral { center 155, above 51, top 151, bottom 159, below 305, parity clockwise, type tetrahedral }, tetrahedral { center 164, above 53, top 165, bottom 169, below 318, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 37, top 168, bottom 164, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 165, top 173, bottom 172, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 175, above 57, top 180, bottom 181, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 179, above 59, top 182, bottom 176, below 339, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 40, top 175, bottom 183, below 340, parity clockwise, type tetrahedral }, tetrahedral { center 186, above 63, top 184, bottom 189, below 353, parity clockwise, type tetrahedral }, planar { left 70, ltop -1, lbottom 69, right 204, rtop 205, rbottom 71, parity opposite, type planar } }, 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 }, conformers { { x { { 152673, 10, -4 }, { 147025, 10, -4 }, { 112356, 10, -4 }, { 215184, 10, -4 }, { 227859, 10, -4 }, { 235291, 10, -4 }, { 233212, 10, -4 }, { 234862, 10, -4 }, { 228056, 10, -4 }, { 21055, 10, -3 }, { 215902, 10, -4 }, { 273322, 10, -4 }, { 218301, 10, -4 }, { 200982, 10, -4 }, { 204158, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 32087, 10, -4 }, { 40747, 10, -4 }, { 183894, 10, -4 }, { 235785, 10, -4 }, { 23426, 10, -4 }, { 235785, 10, -4 }, { 6106, 10, -4 }, { 58067, 10, -4 }, { 194091, 10, -4 }, { 58067, 10, -4 }, { 40747, 10, -4 }, { 184158, 10, -4 }, { 6106, 10, -4 }, { 253269, 10, -4 }, { 253269, 10, -4 }, { 14766, 10, -4 }, { 271641, 10, -4 }, { 57023, 10, -4 }, { 49407, 10, -4 }, { 92995, 10, -4 }, { 4458, 10, -3 }, { 106263, 10, -4 }, { 12938, 10, -3 }, { 110096, 10, -4 }, { 32136, 10, -4 }, { 29129, 10, -4 }, { 114669, 10, -4 }, { 86697, 10, -4 }, { 19092, 10, -3 }, { 221715, 10, -4 }, { 214487, 10, -4 }, { 252915, 10, -4 }, { 201329, 10, -4 }, { 57435, 10, -4 }, { 27764, 10, -4 }, { 70291, 10, -4 }, { 31678, 10, -4 }, { 66728, 10, -4 }, { 48, 10, -1 }, { 103255, 10, -4 }, { 61268, 10, -4 }, { 48412, 10, -4 }, { 77544, 10, -4 }, { 126372, 10, -4 }, { 18868, 10, -4 }, { 55253, 10, -4 }, { 42397, 10, -4 }, { 137468, 10, -4 }, { 131472, 10, -4 }, { 125332, 10, -4 }, { 60814, 10, -4 }, { 70325, 10, -4 }, { 77756, 10, -4 }, { 90357, 10, -4 }, { 103447, 10, -4 }, { 104017, 10, -4 }, { 206317, 10, -4 }, { 200063, 10, -4 }, { 21546, 10, -3 }, { 202951, 10, -4 }, { 218349, 10, -4 }, { 202466, 10, -4 }, { 212094, 10, -4 }, { 209683, 10, -4 }, { 188032, 10, -4 }, { 206041, 10, -4 }, { 218826, 10, -4 }, { 196697, 10, -4 }, { 184665, 10, -4 }, { 187554, 10, -4 }, { 22578, 10, -3 }, { 206795, 10, -4 }, { 231225, 10, -4 }, { 225081, 10, -4 }, { 19935, 10, -3 }, { 222192, 10, -4 }, { 213049, 10, -4 }, { 227492, 10, -4 }, { 218275, 10, -4 }, { 235972, 10, -4 }, { 224401, 10, -4 }, { 245875, 10, -4 }, { 211583, 10, -4 }, { 242722, 10, -4 }, { 217981, 10, -4 }, { 237952, 10, -4 }, { 228148, 10, -4 }, { 255494, 10, -4 }, { 252566, 10, -4 }, { 26342, 10, -3 }, { 236977, 10, -4 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aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, wedge-down, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, wedge-up, aromatic, wedge-down, wedge-up, wedge-down, aromatic, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wavy, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 48, 48, 52, 52, 54, 54, 56, 56, 58, 58, 65, 65, 66, 66, 74, 75, 76, 77, 78, 80, 81, 81, 84, 89, 91, 93, 95, 98, 99, 104, 107, 110, 110, 112, 114, 115, 118, 120, 121, 124, 124, 125, 126, 128, 129, 130, 131, 132, 134, 135, 136, 137, 138, 139, 140, 141, 143, 144, 145, 151, 153, 153, 154, 155, 156, 157, 158, 161, 164, 165, 168, 171, 174, 175, 179, 180, 186, 191, 194 }, aid2 { 190, 192, 193, 195, 98, 112, 156, 167, 163, 167, 171, 176, 176, 177, 190, 191, 193, 194, 79, 208, 209, 83, 5, 4, 84, 89, 91, 94, 93, 94, 102, 104, 232, 110, 12, 112, 114, 115, 118, 119, 119, 15, 13, 125, 132, 135, 13, 50, 20, 16, 146, 139, 22, 142, 24, 19, 16, 142, 27, 150, 25, 28, 152, 19, 154, 157, 158, 51, 163, 161, 162, 162, 53, 37, 172, 174, 177, 57, 59, 40, 63, 192, 195 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 556, 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 59 }, { 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 31 }, { 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 54 }, { 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 '00000371F07FFE00600000000000000000000000000162C58B163C78 D1A34000000058C1FE00001E04180800000F7CF5DF07BFFFF7CB9608AC03B7F77C0682F8ADF73A B809F9B5FF7CD99F7FFEE6FDFBBF75686FF613FFF9A7FFFDFFDFC1000340001A1000D280069408 34A000000000000000'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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino- 2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methy l-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carba moyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy- 6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino] -3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4- yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,5R,6S )-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-h ydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethyla minohydrazono)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydr oxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12), 5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1 .01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate" }, { 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 "(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R, 17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12. 05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-d iazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbox ylic acid methyl ester;3-[[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[[6-amino-2-[(1S)-3-a mino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimidin yl]-oxomethyl]amino]-3-[[(2R,3S,4S,5S,6S)-3-[[(2R,3R,4S,5R,6R)-4-carbamoyloxy- 3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)- 2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxo pentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-4-thiazolyl]-4-thiazolyl]-oxom ethyl]amino]propyl-dimethylsulfonium;(7S,9S)-7-[[(2R,4S,5R,6S)-4-amino-5-hydro xy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy -8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)-4- imidazolecarboxamide" }, { 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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]a mino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxym ethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H- imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybut anoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dime thylsulfanium;(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacety l)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimeth ylaminohydrazinylidene)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetylox y-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methox ycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonade ca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyc lo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5, 13-tetraene-10-carboxylate" }, { 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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino- 2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylp yrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoy loxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymeth yl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentan oyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-car bonyl]amino]propyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydrox y-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-d ihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)imidazole- 4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hy droxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12 ),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6 .1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate" }, { 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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-3-[(2R,3S,4S ,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(oxida nyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-azany l-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-ox idanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl )propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]ami no]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-sul fanium;(7S,9S)-7-[(2R,4S,5R,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-m ethoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene- 5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-13-me thoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(1 2),5,7,9-tetraen-13-yl]-6-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10 .6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate" }, { 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 "(1R,9R,10S,11R,12R,19R)-11-acetoxy-5-[(13S,15R,17S)-13-car bomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca -4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-6-methoxy-8-methyl-8,16-diazap entacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic acid methyl ester;3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-ami no-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimidin e-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoyloxy-3,5 -dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrah ydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pen tanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl] amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-m ethyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-di hydro-7H-tetracene-5,12-quinone;(5Z)-5-(dimethylaminohydrazono)imidazole-4-car boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C55H83N17O21S3.C46H58N4O9.C27H29NO11.C6H10N6O/c1- 20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26- 14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88) 38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10- 8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-8-42(54)23-28-2 4-45(40(52)57-6,36-30(17-21-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-16-15 -31-34(35(32)56-5)48(4)38-44(31)19-22-50-20-12-18-43(9-2,37(44)50)39(59-27(3)5 1)46(38,55)41(53)58-7;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-1 2-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-12(2)11-1 0-6-4(5(7)13)8-3-9-6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15 -16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86, 87,88);10-16,18,28,37-39,47,54-55H,8-9,17,19-26H2,1-7H3;3-5,10,13,15,17,22,29, 31,33,35-36H,6-9,28H2,1-2H3;3,11H,1-2H3,(H2,7,13)/p+1/b;;;10-6-/t21-,22+,23+,2 4-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40+,41?,42-,43-,53+,54-;28-,37-,38+,39+ ,42-,43+,44+,45-,46-;10-,13-,15-,17-,22-,27-;/m000./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AQGAPDRYTMVBHY-JUJSHWCRSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2951.2083853" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C134H181N28O42S3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2952.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C7 8CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2C C(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1 N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O 4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C (=O)NCCC[S+](C)C)O.CN(C)NN=C1C(=NC=N1)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C( C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O )C)CC)OC)C(=O)OC)O.C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(= C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1N)[C@H](CC(=O)N) NC[C@@H](C(=O)N)N)C(=O)N[C@@H](C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3 )CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H ]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+]( C)C)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 114, 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 "2950.2050304" } }, count { heavy-atom 207, atom-chiral 34, atom-chiral-def 33, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }