Accuracy
rep739sys022g03pt100ab
460 rep739sys022g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys022g03pt100ab
H=2.289+rep739sys022g03pt100a+rep739sys022g03pt100b 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 1.22607685 +0 0.83464074 +0 0.98713699 +0
F -0.03546479 +0 0.74594276 +0 1.00838221 +0
N 2.37366717 +0 0.91592771 +0 0.96736634 +0