Accuracy
rep739sys041g02pt100ab
599 rep739sys041g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys041g02pt100ab
H=2.450+rep739sys041g02pt100a+rep739sys041g02pt100b 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 1.46070245 +0 0.00097773 +0 2.69129715 +0
C -1.30471966 +0 -0.00087332 +0 2.56928840 +0
H 1.17393167 +0 -0.00505917 +0 3.74086471 +0
H -2.30286146 +0 -0.00127348 +0 2.14999162 +0
H -1.24747542 +0 -0.00166091 +0 3.65115322 +0
H 2.07358391 +0 0.88124777 +0 2.49192321 +0
H 2.08019769 +0 -0.87332741 +0 2.48319339 +0
P 0.00000000 +0 0.00000000 +0 1.54874500 +0