Accuracy
rep739sys017g09pt100ab
393 rep739sys017g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys017g09pt100ab
H=2.231+rep739sys017g09pt100a+rep739sys017g09pt100b HR=NCIA HWT=10
C 2.03699397 +0 0.03791716 +0 -2.75531345 +0
C 1.52599397 +1 0.35191716 +0 -4.13231345 +0
C 3.50699396 +0 -0.25908284 +1 -2.67831345 +0
H 1.71399397 +0 -0.49308284 +0 -4.80031345 +0
H 3.75199397 +0 -1.10408284 +0 -3.32931345 +0
H 2.07299397 +0 1.20091716 +0 -4.55131345 +0
H 0.46399397 +0 0.57391716 +0 -4.12531345 +0
H 3.81999397 +0 -0.48508284 +0 -1.66331345 +0
H 4.08099397 +0 0.59291716 +0 -3.05331345 +0
S 1.06999397 +0 0.01991716 +0 -1.44731345 +0
C -0.64583052 +0 -0.01202166 +0 0.87357428 +0
C 0.47034396 +0 -0.12607752 +0 1.69718874 +0
C 1.09912125 +0 1.01752460 +0 2.17777932 +0
C 0.61283078 +0 2.27432951 +0 1.83497327 +0
C -0.50257971 +0 2.38850661 +0 1.01254270 +0
C -1.13232602 +0 1.24476716 +0 0.53174685 +0
H -1.13512513 +0 -0.90163412 +0 0.49995486 +0
H 0.84788987 +0 -1.10415208 +0 1.96252862 +0
H 1.96706848 +0 0.92820943 +0 2.81695646 +0
H 1.10212538 +0 3.16394197 +0 2.20859269 +0
H -0.88088961 +0 3.36645993 +0 0.74601893 +0
H -1.99979283 +0 1.33211763 +0 -0.10838378 +0