Accuracy
rep739sys014g01pt100ab
351 rep739sys014g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g01pt100ab
H=2.333+rep739sys014g01pt100a+rep739sys014g01pt100b HR=NCIA HWT=10
C 1.61869433 +0 0.01354556 +0 -2.19663818 +0
O 0.90169433 +1 0.00754556 +0 -1.22363818 +0
C 1.08069433 +0 0.31954556 +1 -3.57963818 +0
C 3.09969433 +0 -0.28445444 +0 -2.09763819 +0
H 1.23969433 +0 -0.53645444 +0 -4.23963819 +0
H 3.36269433 +0 -1.12445444 +0 -2.74363819 +0
H 1.61869433 +0 1.16154556 +0 -4.01963818 +0
H 0.02069433 +0 0.54654556 +0 -3.52663818 +0
H 3.36669433 +0 -0.51545444 +0 -1.06963819 +0
H 3.67969433 +0 0.57354556 +0 -2.44263818 +0
C -0.72003784 +0 0.84943023 +0 2.96325667 +0
C -2.43858905 +0 -0.78451144 +0 1.53522820 +0
H -1.52558678 +0 0.67000260 +0 3.67231424 +0
H -2.83639360 +0 -1.37218155 +0 0.71761436 +0
H -3.04290601 +0 -0.75671340 +0 2.43397026 +0
H -0.62523028 +0 1.92272327 +0 2.79207671 +0
H 0.22252854 +0 0.51072413 +0 3.39723571 +0
P -0.98822613 +0 -0.00826968 +0 1.34106559 +0