Accuracy
rep739sys002g08pt100ab
174 rep739sys002g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys002g08pt100ab
H=2.547+rep739sys002g08pt100a+rep739sys002g08pt100b HR=NCIA HWT=10
C 0.05261064 +0 -1.10657715 +0 -1.49589590 +0
C 0.08561064 +1 -1.81757715 +0 -2.45689590 +0
H 0.02261064 +0 -0.47557715 +1 -0.64289590 +0
H 0.11461064 +0 -2.44857715 +0 -3.30989589 +0
C -0.03465787 +0 0.72897060 +0 0.98543886 +0
C 1.28664416 +0 0.82186321 +0 0.96319247 +0
H -0.66364191 +0 1.42603800 +0 0.44766741 +0
H -0.54058040 +0 -0.04760261 +0 1.54357992 +0
H 1.79256669 +0 1.59843642 +0 0.40505142 +0
H 1.91552949 +0 0.12578975 +0 1.50091542 +0