Accuracy
rep739sys046g03pt100ab
624 rep739sys046g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys046g03pt100ab
H=2.835+rep739sys046g03pt100a+rep739sys046g03pt100b 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 1.94123905 +0 1.16235664 +0 1.34850822 +0
I -0.04860751 +0 1.02237793 +0 1.38207349 +0
N 3.09160272 +0 1.24392905 +0 1.32862395 +0