Accuracy
rep739sys009g14pt100ab
295 rep739sys009g14pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g14pt100ab
H=2.364+rep739sys009g14pt100a+rep739sys009g14pt100b 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 0.23656550 +0 1.56384244 +0 -1.78675744 +0
C 1.18030455 +0 2.43820051 +0 -2.21004760 +0
C 2.27308456 +0 2.32166584 +0 -1.29069211 +0
C 1.90396570 +0 1.38559876 +0 -0.38427295 +0
H 2.38212765 +0 0.96443536 +0 0.48109203 +0
H 3.20191278 +0 2.86349030 +0 -1.30867490 +0
H -0.73988310 +0 1.29702139 +0 -2.14577786 +0
H 1.11303905 +0 3.08563772 +0 -3.06596431 +0
O 0.66126654 +0 0.91106613 +0 -0.67057103 +0