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SAXYZ-B.MOL, SAXYZ-B.dat, SCXYZ-B.MOL, SCXYZ-B.dat, SCXYZSSS-B.MOL, SCXYZSSS-B.dat, SXYZM-B.MOL, SXYZM-B.dat, runexamples 

            C01         6.0   0.0621865     -0.0000279      0.0128500    6
            H02         1.0   0.1869356      0.0000875     -2.0522865    5
            O03         8.0   2.3533216      0.0003434      1.0394711    6
            O04         8.0  -1.9433007     -0.0004322      1.1605910    6
            H05         1.0   2.1059943      0.0002392      2.9341149    5
            N06         7.0   1.0248864      0.0000278      5.9717333    6
            C07         6.0   2.5893929     -0.0002783      8.2573162    6
            H08         1.0  -0.1461669     -1.5168259      5.9466384    5
            H09         1.0  -0.1460816      1.5169528      5.9470197    5
            H10         1.0   3.7956641     -1.6604898      8.2385253    5
            H11         1.0   1.5057507     -0.0004285     10.0105976    5
            H12         1.0   3.7957825      1.6598515      8.2388880    5

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