Accuracy
rep739sys008g04pt100ab
269 rep739sys008g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g04pt100ab
H=2.098+rep739sys008g04pt100a+rep739sys008g04pt100b 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 -0.66786273 +0 0.77073448 +0 -0.45451114 +0
C 0.44444091 +0 1.53839859 +0 -0.78717832 +0
C 1.07151331 +0 1.35754964 +0 -2.01527761 +0
C 0.58738740 +0 0.40967054 +0 -2.91009619 +0
C -0.52415766 +0 -0.35704178 +0 -2.57814919 +0
C -1.15219820 +0 -0.17630094 +0 -1.34982397 +0
H -1.15583217 +0 0.91161666 +0 0.50071084 +0
H 0.82030897 +0 2.27482606 +0 -0.09006013 +0
H 1.93645613 +0 1.95372888 +0 -2.27276787 +0
H 1.07535684 +0 0.26878836 +0 -3.86531817 +0
H -0.90078430 +0 -1.09442104 +0 -3.27454721 +0
H -2.01665709 +0 -0.77227218 +0 -1.09016056 +0