Accuracy
rep739sys042g04pt100ab
607 rep739sys042g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys042g04pt100ab
H=2.128+rep739sys042g04pt100a+rep739sys042g04pt100b 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 1.36928172 +0 -0.00032919 +0 2.59010372 +0
H 1.34924310 +0 -0.89187514 +0 3.20992085 +0
H -1.00767088 +0 0.00024225 +0 2.27171564 +0
H 1.34971844 +0 0.89228757 +0 3.21038157 +0
H 2.28609930 +0 -0.00023917 +0 2.00535547 +0
S 0.00000000 +0 0.00000000 +0 1.38449000 +0