Accuracy
rep739sys005g17pt100ab
232 rep739sys005g17pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g17pt100ab
H=2.668+rep739sys005g17pt100a+rep739sys005g17pt100b HR=NCIA HWT=10
C -0.17544669 +0 -2.00746719 +0 1.57780803 +0
C -0.82944669 +1 -2.99346719 +0 2.30680803 +0
C -2.21544669 +0 -3.05346719 +1 2.24580803 +0
C -2.88544669 +0 -2.12646719 +0 1.45880803 +0
C -2.13844669 +0 -1.17946719 +0 0.76780803 +0
N -0.80744669 +0 -1.11246719 +0 0.81880803 +0
H 0.90655331 +0 -1.93346719 +0 1.60380803 +0
H -0.26344669 +0 -3.69346719 +0 2.90580803 +0
H -2.76044669 +0 -3.80646719 +0 2.79880803 +0
H -3.96344669 +0 -2.13346719 +0 1.37980803 +0
H -2.63044669 +0 -0.44146719 +0 0.14480803 +0
C 0.57796530 +0 0.79629706 +0 -0.58609767 +0
C -0.58152104 +0 1.55866587 +0 -0.69370914 +0
C -0.88751148 +0 2.49989210 +0 0.28333592 +0
C -0.03533429 +0 2.67865628 +0 1.36749015 +0
C 1.12336992 +0 1.91745557 +0 1.47494730 +0
C 1.43026100 +0 0.97593417 +0 0.49758334 +0
H 0.81613789 +0 0.06431745 +0 -1.34628887 +0
H -1.24374237 +0 1.41818934 +0 -1.53709829 +0
H -1.78922411 +0 3.09130194 +0 0.19963569 +0
H -0.27350688 +0 3.41063589 +0 2.12768135 +0
H 1.78637337 +0 2.05676400 +0 2.31849077 +0
H 2.33101898 +0 0.38287458 +0 0.58011441 +0