Accuracy
rep739sys044g02pt100ab
617 rep739sys044g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys044g02pt100ab
H=1.913+rep739sys044g02pt100a+rep739sys044g02pt100b 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 1.63127096 +0 -0.00021814 +0 1.27510400 +0
Cl 0.00000000 +0 0.00000000 +0 1.27510400 +0
N 2.78330036 +0 0.00028941 +0 1.27510400 +0