Accuracy
rep739sys031g06pt100ab
530 rep739sys031g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys031g06pt100ab
H=2.346+rep739sys031g06pt100a+rep739sys031g06pt100b 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
N 0.00000000 +0 0.00000000 +0 1.31101000 +0
C 1.40241747 +0 -0.00015024 +0 1.72890858 +0
H -0.48462184 +0 -0.81188286 +0 1.66884362 +0
H 1.90015233 +0 0.87769438 +0 1.31723172 +0
H 1.89974810 +0 -0.87681164 +0 1.31356170 +0
H 1.56479818 +0 -0.00270751 +0 2.81340153 +0
H -0.48427185 +0 0.81202995 +0 1.66913588 +0