Accuracy
rep739sys049g06pt100ab
654 rep739sys049g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys049g06pt100ab
H=2.261+rep739sys049g06pt100a+rep739sys049g06pt100b HR=NCIA HWT=10
C -2.15572285 +0 0.00000000 +0 -2.10000000 +0
I 0.00000000 +1 0.00000000 +0 -2.10000000 +0
H -2.47911693 +0 1.03349130 +1 -2.10000000 +0
H -2.47994031 +0 -0.51585728 +0 -2.99503257 +0
H -2.47988418 +0 -0.51634673 +0 -1.20631410 +0
C 1.15761690 +0 -0.00031573 +0 1.91404315 +0
H 1.21124288 +0 -0.89083898 +0 2.54701755 +0
H -0.78050165 +0 0.00021287 +0 1.64486995 +0
H 1.20953967 +0 0.88905944 +0 2.54786793 +0
H 2.01775805 +0 0.00123629 +0 1.24911926 +0
O 0.00000000 +0 0.00000000 +0 1.08777200 +0