Accuracy
rep739sys014g04pt100ab
354 rep739sys014g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g04pt100ab
H=2.250+rep739sys014g04pt100a+rep739sys014g04pt100b HR=NCIA HWT=10
H 2.62999732 +0 0.71779182 +0 -1.38916413 +0
H 2.35199732 +1 1.93979182 +0 0.25283587 +0
H 3.01699732 +0 0.00079182 +1 0.50883587 +0
P 1.93999732 +0 0.64479182 +0 -0.15216413 +0
C -2.21939472 +0 -0.73765440 +0 0.17407872 +0
O -1.07559319 +0 -0.35749208 +0 0.08436439 +0
C -3.37751468 +0 0.09720496 +0 -0.33340233 +0
C -2.56971368 +0 -2.07126225 +0 0.79916490 +0
H -4.05074988 +0 0.34186045 +0 0.49153103 +0
H -3.26100119 +0 -1.93087096 +0 1.63252968 +0
H -3.96306304 +0 -0.46709024 +0 -1.06190220 +0
H -3.00874061 +0 1.01211502 +0 -0.78604264 +0
H -1.66882004 +0 -2.56775426 +0 1.15033485 +0
H -3.07740160 +0 -2.70614604 +0 0.07062900 +0