Accuracy
rep739sys041g04pt100ab
601 rep739sys041g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys041g04pt100ab
H=2.291+rep739sys041g04pt100a+rep739sys041g04pt100b HR=NCIA HWT=10
H 2.62999732 +0 0.71779182 +0 -1.38916413 +0
H 2.35199732 +1 1.93979182 +0 0.25283587 +0
H 3.01699732 +0 0.00079182 +1 0.50883587 +0
P 1.93999732 +0 0.64479182 +0 -0.15216413 +0
C -1.87727326 +0 1.26783992 +0 0.88934544 +0
Br -1.36630226 +0 -0.45411430 +0 0.10716623 +0
H -2.15987450 +0 1.92648656 +0 0.07735582 +0
H -2.70948302 +0 1.09022212 +0 1.55781969 +0
H -1.01820897 +0 1.65231452 +0 1.42593637 +0