Accuracy
rep739sys043g04pt100ab
615 rep739sys043g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys043g04pt100ab
H=1.602+rep739sys043g04pt100a+rep739sys043g04pt100b 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 1.95908703 +0 -0.00003275 +0 1.52215000 +0
Br 0.00000000 +0 0.00000000 +0 1.52215000 +0
H 2.28754247 +0 1.03201523 +0 1.52215000 +0
H 2.28691071 +0 -0.51577764 +0 2.41518855 +0
H 2.28719093 +0 -0.51649470 +0 0.62808239 +0