Accuracy
rep739sys047g03pt100ab
633 rep739sys047g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys047g03pt100ab
H=2.374+rep739sys047g03pt100a+rep739sys047g03pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.19588085 +1 0.00000000 +0 -1.70000000 +0
H 1.06144689 +0 0.00071410 +1 -1.70000000 +0
H -2.25730014 +0 0.00027970 +0 -1.70010773 +0
C 1.99504604 +0 -0.00114109 +0 1.56078000 +0
I 0.00000000 +0 0.00000000 +0 1.56078000 +0
N 3.14846963 +0 -0.00099611 +0 1.56078000 +0