Accuracy
rep739sys033g01pt100ab
543 rep739sys033g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys033g01pt100ab
H=2.400+rep739sys033g01pt100a+rep739sys033g01pt100b HR=NCIA HWT=10
C -1.63127098 +0 0.00000000 +0 -1.78000000 +0
Cl 0.00000000 +1 0.00000000 +0 -1.78000000 +0
N -2.78330030 +0 0.00066159 +1 -1.78000000 +0
C 1.46070259 +0 0.00073523 +0 2.55217615 +0
C -1.30471979 +0 -0.00065672 +0 2.43016741 +0
H 1.17393082 +0 -0.00525405 +0 3.60174371 +0
H -2.30286164 +0 -0.00089118 +0 2.01087061 +0
H -1.24747568 +0 -0.00145382 +0 3.51203222 +0
H 2.07373018 +0 0.88090352 +0 2.35280221 +0
H 2.08005268 +0 -0.87367273 +0 2.34407239 +0
P 0.00000000 +0 0.00000000 +0 1.40962400 +0