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a.pdb
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33 lines (33 loc) · 2.29 KB
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COMPND Coordinates from ORCA-job orca
AUTHOR GENERATED BY OPEN BABEL 2.3.2
HETATM 1 C LIG 1 -1.858 0.578 -1.010 1.00 0.00 C
HETATM 2 C LIG 1 -0.552 -0.204 -0.996 1.00 0.00 C
HETATM 3 C LIG 1 0.267 0.052 0.259 1.00 0.00 C
HETATM 4 H LIG 1 0.548 1.103 0.330 1.00 0.00 H
HETATM 5 H LIG 1 1.195 -0.526 0.252 1.00 0.00 H
HETATM 6 H LIG 1 -0.292 -0.207 1.158 1.00 0.00 H
HETATM 7 O LIG 1 -0.914 -1.567 -1.123 1.00 0.00 O
HETATM 8 H LIG 1 0.033 0.124 -1.869 1.00 0.00 H
HETATM 9 H LIG 1 -0.155 -2.114 -0.908 1.00 0.00 H
HETATM 10 O LIG 1 -2.691 0.271 0.075 1.00 0.00 O
HETATM 11 H LIG 1 -2.360 0.407 -1.973 1.00 0.00 H
HETATM 12 H LIG 1 -1.634 1.646 -0.953 1.00 0.00 H
HETATM 13 H LIG 1 -2.862 -0.674 0.043 1.00 0.00 H
CONECT 1 11 2 12 10
CONECT 1
CONECT 2 8 7 1 3
CONECT 2
CONECT 3 2 5 4 6
CONECT 3
CONECT 4 3
CONECT 5 3
CONECT 6 3
CONECT 7 2 9
CONECT 8 2
CONECT 9 7
CONECT 10 1 13
CONECT 11 1
CONECT 12 1
CONECT 13 10
MASTER 0 0 0 0 0 0 0 0 13 0 13 0
END