Accuracy
rep739sys008g13pt100ab
278 rep739sys008g13pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g13pt100ab
H=2.122+rep739sys008g13pt100a+rep739sys008g13pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C 0.43443368 +0 -0.13293688 +0 -1.18954419 +0
C 1.21044444 +0 -1.21529137 +0 -0.78517919 +0
C 0.68620051 +0 -2.50255841 +0 -0.83278058 +0
C -0.61302577 +0 -2.70778775 +0 -1.28382935 +0
C -1.38831784 +0 -1.62664389 +0 -1.68832799 +0
C -0.86427187 +0 -0.33860207 +0 -1.64132704 +0
H 0.84234296 +0 0.86839702 +0 -1.15278221 +0
H 2.22054631 +0 -1.05420595 +0 -0.43400731 +0
H 1.28942151 +0 -3.34312368 +0 -0.51745306 +0
H -1.02093505 +0 -3.70912165 +0 -1.32059133 +0
H -2.39913840 +0 -1.78651869 +0 -2.03936624 +0
H -1.46635270 +0 0.50331501 +0 -1.95528612 +0