Accuracy
rep739sys009g19pt100ab
300 rep739sys009g19pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g19pt100ab
H=0.769+rep739sys009g19pt100a+rep739sys009g19pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C -0.24255505 +0 -1.48529219 +0 -0.93028483 +0
H -0.01505458 +0 -1.87683306 +0 -1.91827283 +0
H -1.31457262 +0 -1.41951851 +0 -0.78772904 +0
H 0.24881508 +0 -2.07685548 +0 -0.16676124 +0
N 0.32117011 +0 -0.09827818 +0 -0.87941166 +0
O 1.47243655 +0 0.02030691 +0 -0.50074537 +0
O -0.40303581 +0 0.80997878 +0 -1.24540083 +0