Accuracy
rep739sys029g05pt100ab
512 rep739sys029g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys029g05pt100ab
H=2.410+rep739sys029g05pt100a+rep739sys029g05pt100b HR=NCIA HWT=10
C -1.48554766 +0 -1.16448888 +0 0.02776725 +0
H -0.62954766 +1 -0.49348888 +0 0.01176725 +0
H -1.45254766 +0 -1.77248888 +1 0.92976725 +0
H -2.40354766 +0 -0.58248888 +0 0.01676725 +0
H -1.45554766 +0 -1.81148888 +0 -0.84623275 +0
C 0.26324837 +0 2.09399550 +0 -0.69592453 +0
Cl 1.18756297 +0 0.93090509 +0 -0.02219744 +0
N -0.38967882 +0 2.91560886 +0 -1.17111879 +0