Accuracy
rep739sys038g08pt100ab
579 rep739sys038g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys038g08pt100ab
H=1.646+rep739sys038g08pt100a+rep739sys038g08pt100b 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 0.00071599 +0 0.00000001 +0 1.25971293 +0
H 0.00117412 +0 0.00000002 +0 2.34747797 +0
H -0.82408803 +0 0.61074481 +0 0.89771000 +0
H 0.94028382 +0 0.40811382 +0 0.89608619 +0
H -0.11691178 +0 -1.01885864 +0 0.89711707 +0