Accuracy
rep739sys043g03pt100ab
614 rep739sys043g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys043g03pt100ab
H=1.780+rep739sys043g03pt100a+rep739sys043g03pt100b 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 1.79346813 +0 -0.00026852 +0 1.51159000 +0
Br 0.00000000 +0 0.00000000 +0 1.51159000 +0
N 2.94549758 +0 0.00011278 +0 1.51159000 +0