Accuracy
rep739sys010g03pt100ab
304 rep739sys010g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys010g03pt100ab
H=2.133+rep739sys010g03pt100a+rep739sys010g03pt100b 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 -0.56753236 +0 2.12924233 +0 -0.32143602 +0
C -1.54964072 +0 2.75470882 +0 -1.01322707 +0
C -2.32662326 +0 1.71925294 +0 -1.62730544 +0
C -1.75318783 +0 0.54930396 +0 -1.25790431 +0
H -1.97477882 +0 -0.48149789 +0 -1.46579606 +0
H -3.19131074 +0 1.83749598 +0 -2.25575840 +0
H 0.24490377 +0 2.47680279 +0 0.28904760 +0
H -1.70609787 +0 3.81638524 +0 -1.08147181 +0
O -0.67553348 +0 0.77958677 +0 -0.45973144 +0