Accuracy
rep739sys011g03pt100ab
313 rep739sys011g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys011g03pt100ab
H=3.061+rep739sys011g03pt100a+rep739sys011g03pt100b HR=NCIA HWT=10
C 0.05261064 +0 -1.10657715 +0 -1.49589590 +0
C 0.08561064 +1 -1.81757715 +0 -2.45689590 +0
H 0.02261064 +0 -0.47557715 +1 -0.64289590 +0
H 0.11461064 +0 -2.44857715 +0 -3.30989589 +0
C 1.38431375 +0 1.62841289 +0 2.03622077 +0
C -1.37030338 +0 1.36005791 +0 1.98603044 +0
H 1.06903044 +0 2.22736207 +0 2.88811414 +0
H -2.35395702 +0 1.04033246 +0 1.66618962 +0
H -1.34373355 +0 2.00658762 +0 2.85493917 +0
H 1.94266623 +0 2.25809285 +0 1.34196242 +0
H 2.06623432 +0 0.84788314 +0 2.37863666 +0
P -0.04021062 +0 0.84576343 +0 1.14332204 +0