Accuracy
rep739sys002g02pt100ab
170 rep739sys002g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys002g02pt100ab
H=2.330+rep739sys002g02pt100a+rep739sys002g02pt100b HR=NCIA HWT=10
H 0.34197624 +0 -0.55665534 +0 0.46172187 +0
H 0.65897624 +1 -1.07265534 +0 0.88972187 +0
C -0.59375625 +0 0.96649283 +1 -0.80166459 +0
C -1.85198764 +0 0.51418966 +0 -0.41505031 +0
C -2.47330879 +0 1.05994602 +0 0.70310176 +0
C -1.83718270 +0 2.05682878 +0 1.43462165 +0
C -0.58034040 +0 2.50920393 +0 1.04826283 +0
C 0.04160539 +0 1.96389089 +0 -0.07053212 +0
H -0.11055527 +0 0.54214719 +0 -1.67164080 +0
H -2.34534925 +0 -0.26161881 +0 -0.98451631 +0
H -3.45065555 +0 0.70730642 +0 1.00359407 +0
H -2.32038369 +0 2.48117442 +0 2.30459785 +0
H -0.08558970 +0 3.28494043 +0 1.61747337 +0
H 1.01939754 +0 2.31454830 +0 -0.37195854 +0