Accuracy
rep739sys009g01pt100ab
282 rep739sys009g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g01pt100ab
H=2.246+rep739sys009g01pt100a+rep739sys009g01pt100b HR=NCIA HWT=10
N 0.80225149 +0 -0.54248917 +0 -1.27361613 +0
H 0.36825149 +1 -0.24948917 +0 -2.14061613 +0
H 0.84325149 +0 -1.55348917 +1 -1.28561613 +0
H 1.75525149 +0 -0.20348917 +0 -1.28561613 +0
C -1.55980650 +0 1.05475421 +0 2.47627428 +0
O -0.95377674 +0 0.64495181 +0 1.51417038 +0
C -0.93742598 +0 2.03374476 +0 3.45094806 +0
C -2.97881549 +0 0.61690217 +0 2.77066362 +0
H -0.89327071 +0 1.59008976 +0 4.44836350 +0
H -3.04076262 +0 0.17133145 +0 3.76550746 +0
H -1.55187875 +0 2.93254825 +0 3.53223814 +0
H 0.06342188 +0 2.29956642 +0 3.12601667 +0
H -3.31030253 +0 -0.10219789 +0 2.02605268 +0
H -3.64672654 +0 1.48031395 +0 2.76867922 +0