Accuracy
rep739sys039g04pt100ab
583 rep739sys039g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys039g04pt100ab
H=2.256+rep739sys039g04pt100a+rep739sys039g04pt100b 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
N 0.00000000 +0 0.00000000 +0 1.39595000 +0
H 0.91241868 +0 0.23263241 +0 1.76913670 +0
H -0.25436813 +0 -0.90564455 +0 1.76884516 +0
H -0.65696819 +0 0.67301216 +0 1.76840327 +0