Accuracy
rep739sys026g02pt100ab
493 rep739sys026g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys026g02pt100ab
H=2.431+rep739sys026g02pt100a+rep739sys026g02pt100b HR=NCIA HWT=10
C -1.39018488 +0 0.00000000 +0 -1.40000000 +0
F 0.00000000 +1 0.00000000 +0 -1.40000000 +0
H -1.73996569 +0 1.03111366 +1 -1.40000000 +0
H -1.74059223 +0 -0.51575960 +0 -2.29279994 +0
H -1.74029443 +0 -0.51513681 +0 -0.50638354 +0
C 1.46070249 +0 0.00090614 +0 2.73680715 +0
C -1.30471970 +0 -0.00080938 +0 2.61479841 +0
H 1.17393142 +0 -0.00511670 +0 3.78637471 +0
H -2.30286152 +0 -0.00116062 +0 2.19550161 +0
H -1.24747550 +0 -0.00159978 +0 3.69666322 +0
H 2.07362709 +0 0.88114615 +0 2.53743321 +0
H 2.08015489 +0 -0.87342935 +0 2.52870339 +0
P 0.00000000 +0 0.00000000 +0 1.59425500 +0