Accuracy
rep739sys033g02pt100ab
544 rep739sys033g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys033g02pt100ab
H=2.541+rep739sys033g02pt100a+rep739sys033g02pt100b 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 1.46070269 +0 0.00049365 +0 2.67818315 +0
C -1.30471988 +0 -0.00044093 +0 2.55617441 +0
H 1.17392993 +0 -0.00544821 +0 3.72775071 +0
H -2.30286175 +0 -0.00051030 +0 2.13687761 +0
H -1.24747590 +0 -0.00124750 +0 3.63803922 +0
H 2.07387584 +0 0.88056053 +0 2.47880921 +0
H 2.07990816 +0 -0.87401674 +0 2.47007939 +0
P 0.00000000 +0 0.00000000 +0 1.53563100 +0