Accuracy
rep739sys019g14pt100ab
434 rep739sys019g14pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g14pt100ab
H=2.168+rep739sys019g14pt100a+rep739sys019g14pt100b 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 0.41303690 +0 -1.55186211 +0 -2.58781243 +0
H 1.39998123 +0 -1.92184237 +0 -2.84950784 +0
H 1.19858146 +0 0.68225606 +0 -2.20977705 +0
H -0.13683606 +0 -1.27429307 +0 -3.48362891 +0
H -0.13162289 +0 -2.33960590 +0 -2.07274890 +0
S 0.51681419 +0 -0.15814535 +0 -1.41511432 +0