Accuracy
rep739sys005g05pt100ab
220 rep739sys005g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g05pt100ab
H=2.160+rep739sys005g05pt100a+rep739sys005g05pt100b 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 1.44077739 +0 0.03156830 +0 -0.11743409 +0
C 1.48318383 +0 1.08417354 +0 0.68580118 +0
H 1.49410194 +0 -0.97914849 +0 0.26509703 +0
H 1.35216534 +0 0.13851318 +0 -1.19039993 +0
H 1.57179588 +0 0.97722867 +0 1.75876703 +0
H 1.43047577 +0 2.09437566 +0 0.30386592 +0