PC-Compounds ::= { { id { id cid 56841074 }, 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 }, element { cl, 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, 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, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 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, 67, 67, 67, 68, 68, 69, 69, 69, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 83, 83, 84, 84, 85, 85, 85, 86, 86, 86, 86, 87, 87, 88, 88, 88, 89, 89, 90, 90, 91, 91, 91, 92, 93, 93, 94, 94, 95, 95, 95, 96, 96, 97, 98, 98, 98, 99, 101, 101, 102, 102, 102, 103, 103, 104, 105, 105, 107, 107, 107, 108, 109, 109, 109, 110, 111, 111, 111, 113, 113, 113, 114, 114, 114, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 122, 122, 123, 123, 124, 125, 125, 125, 126, 126, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 131, 132, 132, 132, 133, 133, 133, 134, 134, 135, 135, 135, 136, 136, 137, 138, 138, 139, 139, 139, 140, 140, 141, 141, 142, 142, 143, 143, 143, 144, 145, 146, 147, 147, 148, 148, 149, 150, 150, 151, 151, 152, 153, 153, 154, 154, 155, 155, 156, 156, 157, 157, 158, 158, 158, 159, 159, 160, 161, 162, 162, 163, 163, 164, 164, 164, 165, 165, 166, 167, 167, 168, 169, 170, 170, 172, 172, 174, 175, 176, 176, 176, 177, 177, 178, 179, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 184, 184, 184, 186, 186, 187, 187, 187, 188, 190, 190, 190, 191, 191, 192, 192, 194, 194, 194, 195, 195, 195, 196, 196, 196, 198, 198, 199, 199, 199, 200, 200, 200, 203, 203, 204, 206, 206, 207, 209, 209, 209, 210, 210, 210, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 214, 215, 215, 215, 216, 217, 219 }, aid2 { 403, 202, 204, 205, 206, 211, 212, 213, 50, 51, 54, 55, 52, 53, 56, 57, 92, 108, 90, 234, 100, 114, 100, 104, 106, 119, 108, 112, 128, 112, 118, 266, 133, 138, 138, 142, 132, 296, 143, 150, 149, 154, 150, 157, 149, 164, 141, 307, 144, 311, 146, 312, 147, 313, 148, 314, 145, 155, 173, 153, 316, 156, 317, 159, 319, 162, 320, 160, 161, 165, 322, 168, 182, 171, 173, 177, 343, 178, 185, 192, 362, 193, 197, 201, 208, 218, 399, 400, 401, 402, 87, 94, 98, 89, 97, 104, 110, 124, 253, 117, 121, 123, 140, 303, 304, 167, 178, 323, 169, 179, 325, 171, 176, 327, 175, 179, 173, 331, 332, 183, 188, 185, 187, 344, 188, 189, 191, 196, 353, 189, 354, 355, 193, 199, 361, 197, 368, 369, 198, 370, 371, 201, 372, 373, 202, 203, 205, 207, 208, 209, 376, 81, 214, 215, 82, 395, 216, 216, 219, 217, 219, 218, 397, 398, 87, 89, 91, 93, 88, 220, 92, 95, 96, 90, 221, 92, 100, 94, 222, 223, 224, 97, 101, 225, 226, 102, 227, 228, 99, 229, 103, 99, 230, 231, 232, 105, 233, 235, 236, 237, 106, 238, 239, 106, 107, 109, 110, 112, 113, 111, 240, 241, 115, 116, 117, 242, 243, 244, 245, 246, 247, 248, 120, 122, 118, 249, 250, 251, 252, 121, 125, 254, 255, 256, 123, 257, 258, 259, 260, 124, 126, 261, 262, 127, 129, 263, 264, 130, 265, 131, 267, 268, 269, 270, 271, 272, 273, 131, 274, 275, 134, 135, 145, 134, 136, 276, 277, 278, 137, 279, 280, 137, 144, 146, 139, 281, 140, 282, 283, 141, 284, 142, 285, 158, 286, 147, 149, 287, 151, 159, 152, 148, 288, 154, 289, 290, 153, 291, 152, 160, 161, 155, 292, 162, 293, 156, 294, 157, 295, 165, 297, 298, 299, 300, 301, 302, 163, 166, 305, 306, 166, 168, 167, 169, 308, 309, 310, 170, 171, 315, 172, 175, 174, 318, 174, 321, 324, 326, 177, 181, 328, 180, 329, 183, 330, 184, 185, 333, 334, 335, 336, 337, 338, 339, 186, 340, 341, 342, 189, 190, 192, 193, 345, 191, 346, 347, 348, 194, 349, 195, 350, 197, 351, 352, 356, 357, 358, 198, 359, 360, 201, 363, 200, 364, 365, 202, 366, 367, 204, 205, 374, 207, 208, 375, 210, 377, 378, 211, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 217, 218, 396 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, 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, double, single, single, 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, 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, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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, double, single, single, single, single, single, 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 86, above 87, top 89, bottom 91, below 93, parity clockwise, type tetrahedral }, tetrahedral { center 87, above 58, top 88, bottom 86, below 220, parity counterclockwise, type tetrahedral }, tetrahedral { center 88, above 87, top 92, bottom 95, below 96, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 59, top 90, bottom 86, below 221, parity counterclockwise, type tetrahedral }, tetrahedral { center 90, above 8, top 89, bottom 92, below 100, parity clockwise, type tetrahedral }, tetrahedral { center 92, above 7, top 90, bottom 88, below 224, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 105, top 109, bottom 110, below 112, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 109, top 117, bottom 116, below 242, parity counterclockwise, type tetrahedral }, tetrahedral { center 118, above 16, top 116, bottom 121, below 125, parity clockwise, type tetrahedral }, tetrahedral { center 132, above 19, top 135, bottom 134, below 145, parity counterclockwise, type tetrahedral }, tetrahedral { center 133, above 17, top 134, bottom 136, below 276, parity clockwise, type tetrahedral }, tetrahedral { center 138, above 17, top 139, bottom 18, below 281, parity counterclockwise, type tetrahedral }, tetrahedral { center 140, above 62, top 139, bottom 141, below 284, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 24, top 140, bottom 142, below 285, parity any, type tetrahedral }, tetrahedral { center 142, above 18, top 158, bottom 141, below 286, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 20, top 147, bottom 149, below 287, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 27, top 148, bottom 143, below 288, parity counterclockwise, type tetrahedral }, tetrahedral { center 148, above 28, top 147, bottom 154, below 289, parity clockwise, type tetrahedral }, tetrahedral { center 149, above 21, top 23, bottom 143, below 290, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 20, top 153, bottom 22, below 291, parity counterclockwise, type tetrahedral }, tetrahedral { center 153, above 31, top 155, bottom 150, below 292, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 21, top 162, bottom 148, below 293, parity counterclockwise, type tetrahedral }, tetrahedral { center 155, above 30, top 153, bottom 156, below 294, parity clockwise, type tetrahedral }, tetrahedral { center 156, above 32, top 155, bottom 157, below 295, parity clockwise, type tetrahedral }, tetrahedral { center 157, above 22, top 156, bottom 165, below 297, parity clockwise, type tetrahedral }, tetrahedral { center 164, above 23, top 169, bottom 167, below 308, parity counterclockwise, type tetrahedral }, tetrahedral { center 167, above 63, top 171, bottom 164, below 315, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 65, top 177, bottom 181, below 328, parity clockwise, type tetrahedral }, tetrahedral { center 177, above 41, top 180, bottom 176, below 329, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 177, top 185, bottom 184, below 333, parity counterclockwise, type tetrahedral }, tetrahedral { center 187, above 69, top 193, bottom 192, below 345, parity counterclockwise, type tetrahedral }, tetrahedral { center 191, above 71, top 194, bottom 188, below 349, parity counterclockwise, type tetrahedral }, tetrahedral { center 192, above 44, top 187, bottom 195, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 198, above 75, top 196, bottom 201, below 363, parity clockwise, type tetrahedral }, planar { left 82, ltop -1, lbottom 81, right 216, rtop 217, rbottom 83, 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, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403 }, conformers { { x { { 903, 10, -3 }, { 313861, 10, -4 }, { 29266, 10, -3 }, { 273543, 10, -4 }, { 94624, 10, -4 }, { 1403, 10, -3 }, { 102004, 10, -4 }, { 114678, 10, -4 }, { 12211, 10, -3 }, { 120031, 10, -4 }, { 125476, 10, -4 }, { 115703, 10, -4 }, { 114875, 10, -4 }, { 99189, 10, -4 }, { 8634, 10, -3 }, { 125831, 10, -4 }, { 226165, 10, -4 }, { 208846, 10, -4 }, { 212022, 10, -4 }, { 201935, 10, -4 }, { 184614, 10, -4 }, { 193274, 10, -4 }, { 201935, 10, -4 }, { 191758, 10, -4 }, { 243649, 10, -4 }, { 243649, 10, -4 }, { 184614, 10, -4 }, { 167294, 10, -4 }, { 201955, 10, -4 }, { 219255, 10, -4 }, { 219255, 10, -4 }, { 201935, 10, -4 }, { 192022, 10, -4 }, { 167294, 10, -4 }, { 261133, 10, -4 }, { 261133, 10, -4 }, { 175954, 10, -4 }, { 279505, 10, -4 }, { 218211, 10, -4 }, { 210595, 10, -4 }, { 254183, 10, -4 }, { 205768, 10, -4 }, { 267451, 10, -4 }, { 290567, 10, -4 }, { 271284, 10, -4 }, { 193324, 10, -4 }, { 190317, 10, -4 }, { 275857, 10, -4 }, { 102239, 10, -4 }, { 103284, 10, -4 }, { 85963, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 89624, 10, -4 }, { 99624, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 77739, 10, -4 }, { 108534, 10, -4 }, { 80583, 10, -4 }, { 102765, 10, -4 }, { 209193, 10, -4 }, { 218623, 10, -4 }, { 188951, 10, -4 }, { 231479, 10, -4 }, { 192866, 10, -4 }, { 227915, 10, -4 }, { 209188, 10, -4 }, { 264443, 10, -4 }, { 222456, 10, -4 }, { 2096, 10, -2 }, { 238732, 10, -4 }, { 28756, 10, -3 }, { 180056, 10, -4 }, { 216441, 10, -4 }, { 203585, 10, -4 }, { 298656, 10, -4 }, { 308213, 10, -4 }, { 28652, 10, -3 }, { 76357, 10, -4 }, { 85867, 10, -4 }, { 93299, 10, -4 }, { 1059, 10, -2 }, { 11899, 10, -3 }, { 11956, 10, -3 }, { 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10, -4 }, { 51592, 10, -4 }, { 174338, 10, -4 }, { 170538, 10, -4 }, { 138646, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, 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, wavy, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-up, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 60, 60, 64, 64, 66, 66, 68, 68, 70, 70, 77, 77, 78, 78, 86, 87, 88, 89, 90, 92, 93, 93, 97, 101, 103, 105, 107, 110, 111, 115, 118, 122, 122, 124, 126, 127, 130, 132, 133, 136, 136, 137, 138, 140, 141, 142, 143, 144, 146, 147, 148, 149, 150, 151, 153, 154, 155, 156, 157, 163, 163, 164, 166, 167, 168, 169, 170, 172, 176, 177, 180, 183, 186, 187, 191, 192, 198, 203, 206 }, aid2 { 202, 204, 205, 206, 110, 124, 169, 179, 175, 179, 183, 188, 188, 189, 202, 203, 205, 207, 91, 220, 95, 221, 8, 7, 97, 101, 103, 105, 106, 106, 112, 115, 242, 122, 16, 124, 126, 127, 130, 131, 131, 19, 17, 137, 144, 146, 17, 62, 24, 158, 20, 151, 152, 27, 28, 23, 20, 152, 31, 162, 30, 32, 165, 166, 168, 23, 170, 63, 172, 175, 174, 174, 65, 41, 184, 186, 189, 69, 71, 44, 75, 204, 207 } } } } } }, 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 { 569, 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 67 }, { 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 36 }, { 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 '00000371F07FFE00740000000000000000000000000162C58B163C78 D1A34000000058C1FE00001E04180800000F7CF5DF07BFFFF7CB9688AC03B7F7FC3682F8ADF73A B849F9BDFE7CD99F7FFEE6FDFBBF75E86FF61BFFF9E7FFFDFFDFE9000302001A0000D280061408 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-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-ami no-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-me thyl-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-ca rbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydro xy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]ami no]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol -4-yl]thiazole-5-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,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-4-[(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]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1 .01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid;hydrochloride" }, { 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-4-[(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]-8-formyl-10-hydroxy-5-methoxy-8,16-d iazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxyli c acid methyl ester;3-[[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[[6-amino-2-[(1S)- 3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimi dinyl]-oxomethyl]amino]-3-[[(2R,3S,4S,5S,6S)-3-[[(2S,3S,4R,5R,6R)-4-carbamoylo xy-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethy l)-2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1- oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-4-thiazolyl]-5-thiazolyl]-o xomethyl]amino]propyl-dimethylsulfonium;(7S,9S)-7-[[(2R,4S,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;sulfuric acid;hydrochloride" }, { 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-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[ [(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4- carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6 -(hydroxymethyl)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- hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-5-carbonyl]amino]p ropyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,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-4-[(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]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyc lo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13- tetraene-10-carboxylate;sulfuric acid;hydrochloride" }, { 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-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-ami no-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-meth ylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carba moyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxym ethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpen tanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-5- carbonyl]amino]propyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,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-4-[(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]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6 .1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid;hydrochloride" }, { 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-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-3-[(2R,3S ,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(ox idanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-az anyl-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3 -oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5 -yl)propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl] amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-5-yl]carbonylamino]propyl-dimethyl- sulfanium;(7S,9S)-7-[(2R,4S,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-4-[(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]-8-methanoyl-5-methoxy-10-oxidanyl-8,16-diazapentacyclo [10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid;hydrochloride" }, { 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-4-[(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-8-formyl-10-hydroxy-5-methoxy-8,16-diazap entacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester;3-[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-amino-2-[(1S)-3- amino-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimi dine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carbamoyloxy- 3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tet rahydropyran-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-5-carbon yl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,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;sulfuric acid;hydrochloride" }, { 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.C46H56N4O10.C27H29NO11.C6H10N6O.Cl H.2H2O4S/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(26-14-61-19-66-26)91-54-43(39(80)37(78)28(16-73)90-54)92-53-40(81)42( 93-55(60)88)38(79)29(17-74)89-53)51(87)67-22(3)36(77)21(2)47(83)70-34(23(4)75) 49(85)63-10-8-32-68-27(18-94-32)52-65-15-30(95-52)48(84)62-9-7-11-96(5)6;1-7-4 2(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47- 36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44) 49)39(60-27(3)52)46(38,56)41(54)59-6;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36 ,16(30)9-29)7-12-19(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)11-10-6-4(5(7)13)8-3-9-6;;2*1-5(2,3)4/h14-15,18-19,21-25,28-29,34-4 3,53-54,64,73-75,77-81H,7-13,16-17,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,66,67 ,69,70,71,72,76,82,83,84,85,86,87,88);9-13,15,20-21,26,28,37-39,47,55-56H,7-8, 14,16-19,22-25H2,1-6H3;3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3,11H ,1-2H3,(H2,7,13);1H;2*(H2,1,2,3,4)/p+1/b;;;10-6-;;;/t21-,22+,23+,24-,25-,28-,2 9+,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 "XQMPIRDXIVMATP-QJRDVZBESA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3197.0990870" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C134H184ClN28O51S5+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3198.8" }, { 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(C=C6C(=C5)C7 8CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC 2CC(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(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 (O4)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=C(S6 )C(=O)NCCC[S+](C)C)O.CN(C)NN=C1C(=NC=N1)C(=O)N.OS(=O)(=O)O.OS(=O)(=O)O.Cl" }, { 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( C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC( =O)C)CC)OC)C(=O)OC)O.C[C@H]1C([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@H](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=C(S6)C(=O)NCCC[S+](C) C)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.OS(=O)(=O)O.OS(=O)(=O)O.Cl" }, { 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 { 132, 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 "3196.0957321" } }, count { heavy-atom 219, 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 7, tautomers -1 } } }