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N1    3    0.174852    0.839781    1.009189    11.00000    0.06899    0.06212 =
         0.07028    0.02122    0.01275    0.02610
C25   1    0.159248    0.734658    0.990139    11.00000    0.08404    0.04620 =
         0.08043    0.02351    0.00715    0.01344
AFIX  43
H25A  2    0.101962    0.687460    0.924264    11.00000   -1.20000
AFIX   0
C26   1    0.243522    0.913521    1.117798    11.00000    0.16824    0.09059 =
         0.14546   -0.01014   -0.00752    0.06245
AFIX  33
H26A  2    0.274395    0.871590    1.157960    11.00000   -1.50000
H26B  2    0.173926    0.939978    1.149268    11.00000   -1.50000
H26C  2    0.327206    0.977276    1.117277    11.00000   -1.50000
AFIX   0
C27   1    0.131780    0.887881    0.936304    11.00000    0.27791    0.11026 =
         0.16236    0.06979   -0.03787    0.05583
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