Accuracy
rep739sys017g07pt100ab
391 rep739sys017g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys017g07pt100ab
H=2.337+rep739sys017g07pt100a+rep739sys017g07pt100b HR=NCIA HWT=10
C 0.17069249 +0 -0.41561903 +0 -3.27212031 +0
H -0.26030751 +1 -1.29361903 +0 -3.74412031 +0
H 1.49569249 +0 -1.71261903 +1 -1.75112031 +0
H 1.03669249 +0 -0.07161903 +0 -3.83212031 +0
H -0.57430751 +0 0.37638097 +0 -3.25812031 +0
S 0.59569249 +0 -0.74161903 +0 -1.52812031 +0
C -0.44537942 +0 0.55448382 +0 1.14252462 +0
C 0.27367571 +0 -0.16460515 +0 1.77181133 +0
H -1.08308321 +0 1.19322588 +0 0.58394385 +0
H 0.91205003 +0 -0.80260587 +0 2.33042060 +0