Accuracy
rep739sys002g09pt100ab
175 rep739sys002g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys002g09pt100ab
H=2.483+rep739sys002g09pt100a+rep739sys002g09pt100b 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 -0.03436817 +0 0.72287727 +0 0.97720176 +0
C 1.15841631 +0 0.80653585 +0 0.95726620 +0
H -1.09311399 +0 0.64919514 +0 0.99447146 +0
H 2.21706584 +0 0.88107619 +0 0.93949232 +0