Accuracy
rep739sys054g04pt100ab
682 rep739sys054g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys054g04pt100ab
H=1.979+rep739sys054g04pt100a+rep739sys054g04pt100b 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 1.95908702 +0 -0.00023122 +0 1.39600000 +0
Br 0.00000000 +0 0.00000000 +0 1.39600000 +0
H 2.28764701 +0 1.03178348 +0 1.39600000 +0
H 2.28685844 +0 -0.51600932 +0 2.28903855 +0
H 2.28713859 +0 -0.51672640 +0 0.50193239 +0