Accuracy
rep739sys007g18pt100ab
263 rep739sys007g18pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys007g18pt100ab
H=2.319+rep739sys007g18pt100a+rep739sys007g18pt100b 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 0.40521867 +0 -0.12399707 +0 -1.10954913 +0
C 0.81294789 +0 -0.24960251 +0 -2.22673808 +0
H 0.04308070 +0 -0.01318271 +0 -0.11796138 +0
H 1.17464348 +0 -0.36131316 +0 -3.21835698 +0