Accuracy
rep739sys014g03pt100ab
353 rep739sys014g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g03pt100ab
H=2.567+rep739sys014g03pt100a+rep739sys014g03pt100b HR=NCIA HWT=10
C 0.27832284 +0 -0.30312049 +0 -2.58374141 +0
H -0.09367716 +1 -1.18112049 +0 -3.11974141 +0
H 1.33932284 +0 -1.25712049 +1 -1.24474141 +0
H 1.11432284 +0 0.12587951 +0 -3.14274141 +0
H -0.51867716 +0 0.43487951 +0 -2.53774141 +0
O 0.63432284 +0 -0.60712049 +0 -1.24074141 +0
C -0.28465653 +0 0.31984030 +0 3.13105372 +0
C -1.90888242 +0 1.78469144 +0 1.43442460 +0
H -0.90033168 +0 0.89172020 +0 3.82225809 +0
H -2.33834085 +0 2.16372005 +0 0.51572999 +0
H -2.32624810 +0 2.18487306 +0 2.35059574 +0
H 0.76620057 +0 0.55153822 +0 3.31067675 +0
H -0.41547510 +0 -0.74534485 +0 3.33044805 +0
P -0.69266343 +0 0.66295920 +0 1.35485615 +0