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Diffstat (limited to 'app/static/uploads/3-Chloro-5-hydroxy-2-methylnaphthalene-14-dione.pdbqt')
| -rw-r--r-- | app/static/uploads/3-Chloro-5-hydroxy-2-methylnaphthalene-14-dione.pdbqt | 28 |
1 files changed, 28 insertions, 0 deletions
diff --git a/app/static/uploads/3-Chloro-5-hydroxy-2-methylnaphthalene-14-dione.pdbqt b/app/static/uploads/3-Chloro-5-hydroxy-2-methylnaphthalene-14-dione.pdbqt new file mode 100644 index 0000000..f6ac4d3 --- /dev/null +++ b/app/static/uploads/3-Chloro-5-hydroxy-2-methylnaphthalene-14-dione.pdbqt @@ -0,0 +1,28 @@ +REMARK Name = 338719 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_2 and C_11 +REMARK 2 A between atoms: C_7 and C_14 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 CL UNL 1 2.000 -0.825 0.000 0.00 0.00 +0.000 Cl +ATOM 2 O UNL 1 3.732 2.175 0.000 0.00 0.00 +0.000 OA +ATOM 3 O UNL 1 3.732 -1.825 0.000 0.00 0.00 +0.000 OA +ATOM 4 C UNL 1 4.598 0.675 0.000 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 4.598 -0.325 0.000 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 2.866 0.675 0.000 0.00 0.00 +0.000 C +ATOM 7 C UNL 1 3.732 1.175 0.000 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 3.732 -0.825 0.000 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 2.866 -0.325 0.000 0.00 0.00 +0.000 C +ATOM 10 C UNL 1 5.492 -0.859 0.000 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 5.492 1.210 0.000 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 6.398 -0.345 0.000 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 2.000 1.175 0.000 0.00 0.00 +0.000 C +ATOM 14 C UNL 1 6.398 0.696 0.000 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 15 +ATOM 15 O UNL 1 5.480 -1.859 0.000 0.00 0.00 +0.000 OA +ATOM 16 H UNL 1 6.014 -2.175 0.000 0.00 0.00 +0.000 HD +ENDBRANCH 10 15 +TORSDOF 1 |