Accuracy
rep739sys010g02pt100ab
303 rep739sys010g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys010g02pt100ab
H=2.003+rep739sys010g02pt100a+rep739sys010g02pt100b 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 -1.42795748 +0 1.64790761 +0 -0.97179039 +0
O -0.70499147 +0 0.81358221 +0 -0.47977895 +0
C -2.17950751 +0 1.38874155 +0 -2.26166423 +0
C -1.62947081 +0 3.00538753 +0 -0.33256692 +0
H -1.87019745 +0 2.10710869 +0 -3.02448330 +0
H -1.36051278 +0 3.79908510 +0 -1.03241745 +0
H -3.25185974 +0 1.52919598 +0 -2.11219431 +0
H -1.98508259 +0 0.37986501 +0 -2.61138564 +0
H -1.02401193 +0 3.08900095 +0 0.56624471 +0
H -2.68162661 +0 3.14954304 +0 -0.08002710 +0