Accuracy
rep739sys038g07pt100ab
578 rep739sys038g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys038g07pt100ab
H=2.162+rep739sys038g07pt100a+rep739sys038g07pt100b HR=NCIA HWT=10
C -1.95908703 +0 0.00000000 +0 -1.90000000 +0
Br 0.00000000 +1 0.00000000 +0 -1.90000000 +0
H -2.28752522 +0 1.03205346 +1 -1.90000000 +0
H -2.28691933 +0 -0.51573941 +0 -2.79303855 +0
H -2.28719956 +0 -0.51645647 +0 -1.00593239 +0
C 0.00000000 +0 0.00000000 +0 1.39436000 +0
C 1.19588075 +0 -0.00047760 +0 1.39436000 +0
H -1.06144652 +0 0.00113801 +0 1.39436000 +0
H 2.25730007 +0 -0.00062179 +0 1.39446773 +0