Accuracy
rep739sys003g08pt100ab
193 rep739sys003g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys003g08pt100ab
H=1.911+rep739sys003g08pt100a+rep739sys003g08pt100b HR=NCIA HWT=10
C -1.70000000 +0 0.00000000 +0 0.00000000 +0
H -2.78776514 +1 0.00000000 +0 0.00000000 +0
H -1.33764972 +0 1.02618677 +1 0.00000000 +0
H -1.33676902 +0 -0.51227405 +0 0.88724718 +0
H -1.33735462 +0 -0.51197956 +0 -0.88867894 +0
C 1.30838136 +0 -0.00044282 +0 0.00032797 +0
C 1.30893931 +0 1.06395864 +0 -0.78834954 +0
H 1.30814161 +0 0.08976341 +0 1.07856022 +0
H 1.30932356 +0 -1.00520948 +0 -0.40090521 +0
H 1.30799711 +0 2.06872531 +0 -0.38711635 +0
H 1.30973372 +0 0.97422486 +0 -1.86589685 +0