Accuracy
rep739sys035g03pt100ab
559 rep739sys035g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys035g03pt100ab
H=1.684+rep739sys035g03pt100a+rep739sys035g03pt100b 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 1.63127095 +0 -0.00029808 +0 1.38059200 +0
Cl 0.00000000 +0 0.00000000 +0 1.38059200 +0
N 2.78330037 +0 0.00015301 +0 1.38059200 +0