Accuracy
rep739sys010g07pt100ab
308 rep739sys010g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys010g07pt100ab
H=2.154+rep739sys010g07pt100a+rep739sys010g07pt100b 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 0.98000470 +0 -0.29988183 +0 -2.68339902 +0
O 0.56764227 +0 -0.17369876 +0 -1.55428917 +0
C 0.09025359 +0 -0.79695880 +0 -3.80457092 +0
C 2.41115961 +0 0.02959234 +0 -3.05110596 +0
H 0.49436050 +0 -1.72373191 +0 -4.21858326 +0
H 2.89981694 +0 -0.84020710 +0 -3.49466875 +0
H 0.06468831 +0 -0.07167277 +0 -4.62023910 +0
H -0.91508903 +0 -0.97130375 +0 -3.43466817 +0
H 2.96018791 +0 0.34767024 +0 -2.16859342 +0
H 2.43359845 +0 0.82193347 +0 -3.80162647 +0