Mercurial > repos > bgruening > enumerate_charges
view test-data/mol.pdb @ 4:bbbf5fb356dd draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
| author | bgruening |
|---|---|
| date | Wed, 17 Feb 2021 12:59:24 +0000 |
| parents | |
| children |
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COMPND CNCC(O)CCCc1ccccc1 AUTHOR GENERATED BY OPEN BABEL 3.1.0 HETATM 1 C UNL 1 9.206 6.617 23.375 1.00 0.00 C HETATM 2 N UNL 1 9.288 5.239 22.843 1.00 0.00 N1+ HETATM 3 C UNL 1 9.901 4.245 23.787 1.00 0.00 C HETATM 4 C UNL 1 9.552 2.837 23.275 1.00 0.00 C HETATM 5 O UNL 1 10.280 2.666 22.057 1.00 0.00 O HETATM 6 C UNL 1 9.877 1.780 24.331 1.00 0.00 C HETATM 7 C UNL 1 9.398 0.387 23.922 1.00 0.00 C HETATM 8 C UNL 1 10.424 -0.687 24.293 1.00 0.00 C HETATM 9 C UNL 1 11.616 -0.605 23.380 1.00 0.00 C HETATM 10 C UNL 1 11.773 -1.516 22.327 1.00 0.00 C HETATM 11 C UNL 1 12.918 -1.487 21.533 1.00 0.00 C HETATM 12 C UNL 1 13.916 -0.552 21.786 1.00 0.00 C HETATM 13 C UNL 1 13.767 0.367 22.824 1.00 0.00 C HETATM 14 C UNL 1 12.623 0.342 23.620 1.00 0.00 C HETATM 15 H UNL 1 8.759 7.256 22.643 1.00 0.00 H HETATM 16 H UNL 1 10.189 6.970 23.605 1.00 0.00 H HETATM 17 H UNL 1 8.609 6.620 24.264 1.00 0.00 H HETATM 18 H UNL 1 9.849 5.259 21.991 1.00 0.00 H HETATM 19 H UNL 1 8.329 4.932 22.679 1.00 0.00 H HETATM 20 H UNL 1 9.504 4.384 24.771 1.00 0.00 H HETATM 21 H UNL 1 10.962 4.375 23.832 1.00 0.00 H HETATM 22 H UNL 1 8.505 2.722 23.087 1.00 0.00 H HETATM 23 H UNL 1 11.228 2.771 22.229 1.00 0.00 H HETATM 24 H UNL 1 9.401 2.052 25.249 1.00 0.00 H HETATM 25 H UNL 1 10.941 1.741 24.440 1.00 0.00 H HETATM 26 H UNL 1 9.242 0.370 22.864 1.00 0.00 H HETATM 27 H UNL 1 8.487 0.178 24.443 1.00 0.00 H HETATM 28 H UNL 1 9.974 -1.653 24.199 1.00 0.00 H HETATM 29 H UNL 1 10.746 -0.530 25.301 1.00 0.00 H HETATM 30 H UNL 1 11.037 -2.214 22.138 1.00 0.00 H HETATM 31 H UNL 1 13.025 -2.159 20.758 1.00 0.00 H HETATM 32 H UNL 1 14.769 -0.538 21.204 1.00 0.00 H HETATM 33 H UNL 1 14.504 1.066 23.003 1.00 0.00 H HETATM 34 H UNL 1 12.517 1.022 24.389 1.00 0.00 H CONECT 1 2 15 16 17 CONECT 2 1 3 18 19 CONECT 3 2 4 20 21 CONECT 4 3 5 6 22 CONECT 5 4 23 CONECT 6 4 7 24 25 CONECT 7 6 8 26 27 CONECT 8 7 9 28 29 CONECT 9 8 10 10 14 CONECT 10 9 9 11 30 CONECT 11 10 12 12 31 CONECT 12 11 11 13 32 CONECT 13 12 14 14 33 CONECT 14 9 13 13 34 CONECT 15 1 CONECT 16 1 CONECT 17 1 CONECT 18 2 CONECT 19 2 CONECT 20 3 CONECT 21 3 CONECT 22 4 CONECT 23 5 CONECT 24 6 CONECT 25 6 CONECT 26 7 CONECT 27 7 CONECT 28 8 CONECT 29 8 CONECT 30 10 CONECT 31 11 CONECT 32 12 CONECT 33 13 CONECT 34 14 MASTER 0 0 0 0 0 0 0 0 34 0 34 0 END