Accuracy
rep739sys009g04pt100ab
285 rep739sys009g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g04pt100ab
H=2.186+rep739sys009g04pt100a+rep739sys009g04pt100b HR=NCIA HWT=10
C -2.73533144 +0 -0.05993277 +0 0.22294989 +0
H -3.79733144 +1 -0.08393277 +0 0.30894989 +0
N -1.59433144 +0 -0.03493277 +1 0.12994989 +0
C 1.95444074 +0 0.49375321 +0 -1.15929527 +0
C 3.28196170 +0 0.36810051 +0 -0.92218873 +0
C 3.40086475 +0 -0.22003896 +0 0.37893272 +0
C 2.13570114 +0 -0.40402483 +0 0.82567231 +0
H 1.72228190 +0 -0.80627768 +0 1.73239783 +0
H 4.30670505 +0 -0.46849354 +0 0.90271002 +0
H 1.38248632 +0 0.87368123 +0 -1.98516684 +0
H 4.07895826 +0 0.65534032 +0 -1.58444455 +0
O 1.23729685 +0 0.02710992 +0 -0.10084891 +0