Accuracy
rep739sys009g05pt100ab
286 rep739sys009g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g05pt100ab
H=2.323+rep739sys009g05pt100a+rep739sys009g05pt100b 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
N -0.78918775 +0 0.75534416 +0 1.54365863 +0
H -0.23495786 +0 0.57557068 +0 2.37215409 +0
H -1.71265298 +0 0.37790212 +0 1.71305602 +0
H -0.88608172 +0 1.75873360 +0 1.45942563 +0