Accuracy
rep739sys009g18pt100ab
299 rep739sys009g18pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g18pt100ab
H=2.333+rep739sys009g18pt100a+rep739sys009g18pt100b 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
N 0.63114154 +0 -0.19312956 +0 -1.72815964 +0
C 0.24559003 +0 -1.53505387 +0 -2.16634133 +0
H 1.63498758 +0 -0.07700300 +0 -1.75756621 +0
H -0.83837347 +0 -1.63371954 +0 -2.11050920 +0
H 0.67155840 +0 -2.27076616 +0 -1.48394528 +0
H 0.55662811 +0 -1.79952238 +0 -3.18408920 +0
H 0.23639441 +0 0.51297278 +0 -2.33459198 +0