Accuracy
rep739sys049g02pt100ab
650 rep739sys049g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys049g02pt100ab
H=2.275+rep739sys049g02pt100a+rep739sys049g02pt100b HR=NCIA HWT=10
C 2.21119714 +0 -0.88324195 +0 0.97875025 +0
C 2.70719714 +1 -2.03124195 +0 1.49875025 +0
C 1.63619715 +0 -2.98224195 +1 1.45975025 +0
C 0.57719714 +0 -2.33424195 +0 0.91875025 +0
H -0.43180286 +0 -2.62624195 +0 0.69175025 +0
H 1.65919715 +0 -4.00524195 +0 1.79075025 +0
H 2.62819715 +0 0.09075805 +0 0.80275025 +0
H 3.70619714 +0 -2.18724195 +0 1.86475025 +0
O 0.90919714 +0 -1.04924195 +0 0.61875025 +0
C 0.04700521 +0 0.72676962 +0 -2.34227567 +0
I -0.85359376 +0 0.98507390 +0 -0.58090960 +0
N 0.56714792 +0 0.57685982 +0 -3.36078664 +0