Accuracy
rep739sys038g06pt100ab
577 rep739sys038g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys038g06pt100ab
H=2.259+rep739sys038g06pt100a+rep739sys038g06pt100b 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 1.33424000 +0
C 1.32475014 +0 -0.00025581 +0 1.33424000 +0
H -0.56925951 +0 0.92014434 +0 1.33424000 +0
H -0.56861022 +0 -0.92044882 +0 1.33542169 +0
H 1.89336035 +0 0.92019301 +0 1.33305831 +0
H 1.89398188 +0 -0.91956855 +0 1.33479468 +0