Accuracy
rep739sys040g08pt100ab
597 rep739sys040g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys040g08pt100ab
H=2.075+rep739sys040g08pt100a+rep739sys040g08pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C -0.18815191 +0 -1.98185389 +0 -1.57064462 +0
Br 0.54928438 +0 -0.16808124 +0 -1.50402255 +0
H -1.20073284 +0 -1.91104054 +0 -1.94836321 +0
H 0.43735527 +0 -2.56594252 +0 -2.23288342 +0
H -0.17184642 +0 -2.37988976 +0 -0.56315091 +0