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37.7862  -15.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   41.8035  -11.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   43.1473  -10.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   47.2067  -11.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   48.5506  -10.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   49.9083  -11.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   51.2520  -10.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   52.6101  -11.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   45.8064   -6.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   47.1647   -7.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   47.3416   -8.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   48.8704   -8.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   49.6380   -7.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   51.1607   -7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   51.6294   -5.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   50.5754   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   49.0522   -4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   48.5838   -6.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.8807  -11.0812    0.0000 Pb  0  2  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  3  2  1  0  0  0  0\n  3  4  2  0  0  0  0\n  5  3  1  0  0  0  0\n  5  6  1  0  0  0  0\n  7  6  1  0  0  0  0\n  8  7  1  0  0  0  0\n  9  8  1  1  0  0  0\n  9 10  1  0  0  0  0\n 10 11  1  0  0  0  0\n 10 12  1  6  0  0  0\n 13  9  1  0  0  0  0\n 13 14  1  0  0  0  0\n 14 15  1  0  0  0  0\n 15 16  1  6  0  0  0\n 17 16  1  0  0  0  0\n 17 18  1  0  0  0  0\n 19 18  1  0  0  0  0\n 20 19  1  6  0  0  0\n 21 20  1  0  0  0  0\n 22 21  1  0  0  0  0\n 22 23  1  0  0  0  0\n 24 23  1  0  0  0  0\n  1 24  1  0  0  0  0\n 24 25  2  0  0  0  0\n 23 26  1  1  0  0  0\n 26 27  1  0  0  0  0\n 27 28  2  0  0  0  0\n 29 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ISO  1 111 212\nM  CHG  3  72  -1  82  -1 111   2\nM  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C   0  0  2  0  0  0  0  0  0  0  0  0\n   44.5475  -16.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   41.8456  -16.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   41.8176  -13.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   40.4735  -14.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   39.1157  -13.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   39.1016  -11.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   37.7439  -10.9922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   37.7297   -9.4322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   36.3721   -8.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   36.3580   -7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   37.7018   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   39.0595   -7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   40.4032   -6.2883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   41.7611   -7.0562    0.0000 C   0  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