Accuracy
rep739sys008g08pt100ab
273 rep739sys008g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g08pt100ab
H=1.700+rep739sys008g08pt100a+rep739sys008g08pt100b 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 1.82419557 +0 -0.83374249 +0 -0.70731086 +0
C 3.12504878 +0 -0.54622568 +0 -0.46351788 +0
C 3.12515154 +0 0.54594760 +0 0.46390895 +0
C 1.82420527 +0 0.83230279 +0 0.70805133 +0
H 1.32991677 +0 1.55995063 +0 1.32536933 +0
H 3.97988039 +0 1.04387239 +0 0.88596168 +0
H 1.32954716 +0 -1.56074316 +0 -1.32402309 +0
H 3.97921817 +0 -1.04401784 +0 -0.88647252 +0
O 1.01354322 +0 -0.00034303 +0 0.00025406 +0