Accuracy
rep739sys044g04pt100ab
619 rep739sys044g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys044g04pt100ab
H=1.821+rep739sys044g04pt100a+rep739sys044g04pt100b HR=NCIA HWT=10
C -1.79549575 +0 0.00000000 +0 -1.78000000 +0
Cl 0.00000000 +1 0.00000000 +0 -1.78000000 +0
H -2.13568202 +0 1.03004238 +1 -1.78000000 +0
H -2.13621168 +0 -0.51377680 +0 -2.67122166 +0
H -2.13602844 +0 -0.51367939 +0 -0.88848614 +0
C 1.95908694 +0 -0.00058599 +0 1.43006400 +0
Br 0.00000000 +0 0.00000000 +0 1.43006400 +0
H 2.28783382 +0 1.03136919 +0 1.43006400 +0
H 2.28676496 +0 -0.51642343 +0 2.32310255 +0
H 2.28704498 +0 -0.51714057 +0 0.53599639 +0