Accuracy
rep739sys008g07pt100ab
272 rep739sys008g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g07pt100ab
H=1.543+rep739sys008g07pt100a+rep739sys008g07pt100b HR=NCIA HWT=10
C -1.70000000 +0 0.00000000 +0 0.00000000 +0
H -2.78776514 +1 0.00000000 +0 0.00000000 +0
H -1.33764972 +0 1.02618677 +1 0.00000000 +0
H -1.33676902 +0 -0.51227405 +0 0.88724718 +0
H -1.33735462 +0 -0.51197956 +0 -0.88867894 +0
C 2.21895831 +0 -0.00075101 +0 0.00055622 +0
O 1.01030048 +0 -0.00034194 +0 0.00025325 +0
C 3.01502562 +0 1.25423628 +0 0.29560322 +0
C 3.01599009 +0 -1.25372124 +0 -0.29401456 +0
H 3.63671802 +0 1.51261579 +0 -0.56483596 +0
H 3.68815124 +0 -1.08729565 +0 -1.13816319 +0
H 3.69230172 +0 1.08673873 +0 1.13539466 +0
H 2.34489514 +0 2.07766883 +0 0.52104050 +0
H 2.34544362 +0 -2.07957062 +0 -0.51711597 +0
H 3.64174877 +0 -1.51127456 +0 0.56253746 +0