Accuracy
rep739sys040g04pt100ab
593 rep739sys040g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys040g04pt100ab
H=1.852+rep739sys040g04pt100a+rep739sys040g04pt100b 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 2.33467393 +0
O 0.00000000 +0 0.00000000 +0 1.12601600 +0
C 0.83322072 +0 0.98404652 +0 3.13039038 +0
C -0.83121232 +0 -0.98246330 +0 3.13205587 +0
H 1.55323415 +0 0.44639132 +0 3.75177960 +0
H -0.19476663 +0 -1.56175723 +0 3.80394903 +0
H 0.19907529 +0 1.55920106 +0 3.80793361 +0
H 1.36046228 +0 1.65530036 +0 2.46003777 +0
H -1.36235093 +0 -1.65327854 +0 2.46173304 +0
H -1.54772285 +0 -0.44744003 +0 3.75811637 +0