Accuracy
rep739sys037g03pt100ab
565 rep739sys037g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys037g03pt100ab
H=2.545+rep739sys037g03pt100a+rep739sys037g03pt100b 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 1.74453603 +0 1.05667995 +0 1.22804367 +0
Br -0.04425298 +0 0.93078771 +0 1.25825977 +0
N 2.89352300 +0 1.13799009 +0 1.20830500 +0