Accuracy
rep739sys046g05pt100ab
626 rep739sys046g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys046g05pt100ab
H=2.673+rep739sys046g05pt100a+rep739sys046g05pt100b 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 0.26721623 +0 2.51804509 +0 -0.85010532 +0
I 1.39765089 +0 1.09558849 +0 -0.02612432 +0
N -0.38653393 +0 3.34069754 +0 -1.32575192 +0