Accuracy
rep739sys045g03pt100ab
622 rep739sys045g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys045g03pt100ab
H=1.790+rep739sys045g03pt100a+rep739sys045g03pt100b 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 1.95908703 +0 0.00006326 +0 1.43678000 +0
Br 0.00000000 +0 0.00000000 +0 1.43678000 +0
H 2.28749190 +0 1.03212733 +0 1.43678000 +0
H 2.28693598 +0 -0.51566556 +0 2.32981855 +0
H 2.28721624 +0 -0.51638261 +0 0.54271239 +0