Accuracy
rep739sys019g15pt100ab
435 rep739sys019g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g15pt100ab
H=1.985+rep739sys019g15pt100a+rep739sys019g15pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C 0.99603722 +0 -0.30478779 +0 -2.72729843 +0
C 0.08200346 +0 -0.37491950 +0 -3.91703362 +0
C 2.45986240 +0 -0.40454880 +0 -3.04714459 +0
H 0.22770142 +0 -1.32269123 +0 -4.44247996 +0
H 2.66409587 +0 -1.34185392 +0 -3.57402104 +0
H 0.33458714 +0 0.41319981 +0 -4.63162472 +0
H -0.95979393 +0 -0.28135104 +0 -3.62879733 +0
H 3.07243252 +0 -0.35493466 +0 -2.15184225 +0
H 2.74943334 +0 0.39964275 +0 -3.72936862 +0
S 0.44103676 +0 -0.13495742 +0 -1.20762441 +0