Accuracy
rep739sys044g03pt100ab
618 rep739sys044g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys044g03pt100ab
H=2.005+rep739sys044g03pt100a+rep739sys044g03pt100b 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 1.79346798 +0 -0.00077498 +0 1.39731200 +0
Br 0.00000000 +0 0.00000000 +0 1.39731200 +0
N 2.94549749 +0 -0.00071901 +0 1.39731200 +0