diff options
| author | Navan Chauhan <navanchauhan@gmail.com> | 2020-06-24 23:39:05 +0530 |
|---|---|---|
| committer | Navan Chauhan <navanchauhan@gmail.com> | 2020-06-24 23:39:05 +0530 |
| commit | e52c18a09cabd374093b06ef0f521767cd228ba6 (patch) | |
| tree | 6548d357ba45e75334da8c225a0c6cd5f77f0850 /app/static | |
make it better
Diffstat (limited to 'app/static')
| -rw-r--r-- | app/static/css/styles.css | 21 | ||||
| -rw-r--r-- | app/static/uploads/.gitkeep | 0 | ||||
| -rw-r--r-- | app/static/uploads/3-Chloro-5-hydroxy-2-methylnaphthalene-14-dione.pdbqt | 28 | ||||
| -rw-r--r-- | app/static/uploads/aloe_out.pdbqt | 414 |
4 files changed, 463 insertions, 0 deletions
diff --git a/app/static/css/styles.css b/app/static/css/styles.css new file mode 100644 index 0000000..76f93ca --- /dev/null +++ b/app/static/css/styles.css @@ -0,0 +1,21 @@ +:root { + +} + +html { + position: relative; + min-height: 100%; +} + +body { + margin-bottom: 60px; /* Margin bottom by footer height */ +} + +footer { + position: absolute; + bottom: 0; + width: 100%; + height: 60px; + line-height: 60px; + background-color: #f5f5f5; +}
\ No newline at end of file diff --git a/app/static/uploads/.gitkeep b/app/static/uploads/.gitkeep new file mode 100644 index 0000000..e69de29 --- /dev/null +++ b/app/static/uploads/.gitkeep 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 diff --git a/app/static/uploads/aloe_out.pdbqt b/app/static/uploads/aloe_out.pdbqt new file mode 100644 index 0000000..e78e371 --- /dev/null +++ b/app/static/uploads/aloe_out.pdbqt @@ -0,0 +1,414 @@ +MODEL 1 +REMARK VINA RESULT: -7.4 0.000 0.000 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -10.956 18.153 64.952 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -9.566 16.383 68.259 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -10.178 16.272 66.643 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -10.526 16.715 65.816 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -10.343 18.264 66.569 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -9.995 17.821 67.395 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -10.608 17.711 65.779 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -9.913 16.825 67.432 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -10.087 15.236 66.696 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -10.806 16.151 64.986 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -10.361 14.653 65.878 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -10.723 15.114 65.017 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -10.434 19.300 66.516 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -9.715 18.384 68.226 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -10.159 19.883 67.334 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -9.798 19.422 68.195 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -11.152 16.605 64.165 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -11.758 16.582 64.030 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -10.783 19.732 65.684 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -11.330 20.023 65.693 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -10.278 13.657 65.919 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -9.491 13.204 65.498 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -9.096 13.530 65.149 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL +MODEL 2 +REMARK VINA RESULT: -7.4 1.459 2.074 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -11.038 17.179 64.704 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -10.093 14.217 67.221 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -10.911 14.774 65.799 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -11.147 15.514 65.170 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -10.220 16.622 66.125 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -9.983 15.881 66.754 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -10.801 16.438 65.333 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -10.329 14.957 66.591 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -11.263 13.806 65.643 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -11.752 15.338 64.341 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -11.870 13.607 64.820 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -12.116 14.378 64.165 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -9.867 17.589 66.282 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -9.378 16.057 67.584 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -9.260 17.788 67.105 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -9.014 17.017 67.760 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -11.982 16.086 63.718 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -11.942 16.001 63.105 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -10.110 18.322 65.646 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -9.793 18.855 65.653 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -12.214 12.681 64.660 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -13.192 12.490 64.744 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -13.520 12.748 65.203 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL +MODEL 3 +REMARK VINA RESULT: -7.1 0.944 3.863 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -11.053 17.886 64.882 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -9.289 15.847 67.837 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -9.781 17.355 67.140 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -10.222 17.865 66.402 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -10.561 16.379 65.579 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -10.120 15.869 66.317 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -10.612 17.377 65.621 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -9.730 16.357 67.098 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -9.369 17.849 67.960 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -10.282 18.904 66.432 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -9.419 18.888 68.011 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -9.878 19.419 67.242 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -10.972 15.884 64.759 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -10.059 14.829 66.288 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -10.922 14.845 64.709 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -10.463 14.314 65.478 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -10.725 19.403 65.688 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -10.861 19.112 65.157 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -11.410 16.404 64.027 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -12.014 16.542 64.063 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -9.027 19.372 68.794 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -8.034 19.455 68.884 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -7.742 19.181 69.357 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL +MODEL 4 +REMARK VINA RESULT: -7.0 1.458 4.437 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -11.835 15.582 63.966 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -10.198 13.689 67.086 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -10.474 15.147 66.193 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -10.883 15.620 65.413 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -11.558 14.124 64.859 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -11.149 13.651 65.639 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -11.425 15.109 64.746 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -10.607 14.163 66.306 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -9.907 15.666 66.896 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -10.754 16.645 65.282 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -9.764 16.692 66.784 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -10.190 17.185 65.972 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -12.125 13.605 64.157 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -11.279 12.626 65.771 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -12.268 12.579 64.269 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -11.842 12.086 65.081 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -11.167 17.108 64.498 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -11.374 16.776 64.016 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -12.530 14.088 63.381 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -12.559 13.813 62.825 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -9.221 17.200 67.453 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -9.673 17.658 68.219 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -9.996 18.178 68.123 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL +MODEL 5 +REMARK VINA RESULT: -6.9 2.672 3.778 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -11.295 15.819 65.633 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -11.967 12.146 67.067 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -11.897 13.245 65.730 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -11.728 14.163 65.371 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -11.365 14.721 66.970 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -11.534 13.803 67.329 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -11.463 14.901 65.992 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -11.799 13.065 66.709 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -12.174 12.465 65.096 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -11.826 14.365 64.355 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -12.277 12.646 64.076 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -12.102 13.602 63.702 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -11.088 15.499 67.604 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -11.436 13.599 68.346 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -10.985 15.319 68.625 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -11.160 14.363 68.998 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -11.656 15.287 64.007 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -11.290 15.675 64.325 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -10.923 16.414 67.235 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -11.399 16.800 67.139 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -12.543 11.905 63.459 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -11.969 11.089 63.381 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -11.547 11.049 62.928 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL +MODEL 6 +REMARK VINA RESULT: -6.8 1.985 3.555 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -11.564 13.884 68.019 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -10.718 15.881 64.658 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -11.315 14.460 65.449 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -11.526 13.961 66.289 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -10.968 15.305 67.228 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -10.756 15.804 66.388 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -11.353 14.383 67.179 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -10.930 15.382 65.498 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -11.490 14.034 64.514 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -11.927 13.000 66.253 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -11.890 13.074 64.455 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -12.110 12.554 65.330 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -10.793 15.732 68.162 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -10.355 16.765 66.423 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -10.392 16.691 68.221 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -10.172 17.211 67.346 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -12.135 12.510 67.099 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -12.191 12.823 67.632 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -11.008 15.223 68.995 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -11.447 15.432 69.380 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -12.062 12.655 63.563 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -12.927 12.182 63.392 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -12.967 11.569 63.477 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL +MODEL 7 +REMARK VINA RESULT: -6.8 1.904 4.994 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -12.181 13.358 67.639 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -9.929 15.645 65.252 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -10.777 15.414 66.745 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -11.340 14.842 67.341 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -11.333 13.588 66.147 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -10.770 14.160 65.550 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -11.618 13.929 67.042 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -10.492 15.073 65.849 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -10.480 16.367 67.042 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -11.644 15.184 68.277 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -10.773 16.729 67.974 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -11.359 16.134 68.595 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -11.630 12.636 65.849 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -10.465 13.819 64.614 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -11.336 12.274 64.917 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -10.750 12.869 64.296 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -12.207 14.604 68.865 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -12.800 14.753 68.971 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -12.193 12.073 66.454 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -12.017 11.979 67.041 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -10.493 17.643 68.269 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -10.819 18.449 67.775 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -10.418 18.802 67.459 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL +MODEL 8 +REMARK VINA RESULT: -6.7 2.738 5.186 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -12.362 12.151 66.385 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -8.961 14.214 66.799 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -10.542 14.051 66.111 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -11.392 13.536 66.008 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -10.781 12.314 67.073 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -9.931 12.830 67.176 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -11.512 12.667 66.488 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -9.811 13.698 66.695 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -10.402 14.958 65.617 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -12.162 13.891 65.403 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -11.159 15.332 65.007 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -12.045 14.795 64.899 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -10.920 11.408 67.567 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -9.160 12.475 67.781 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -10.163 11.034 68.177 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -9.277 11.571 68.285 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -13.008 13.367 65.307 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -13.394 13.485 64.835 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -11.774 10.901 67.456 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -12.144 10.806 67.946 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -11.036 16.201 64.528 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -11.636 16.441 63.765 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -12.224 16.607 63.873 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL +MODEL 9 +REMARK VINA RESULT: -6.7 3.569 5.637 +REMARK Name = 10207 +REMARK 4 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_13 +REMARK 2 A between atoms: O_4 and C_16 +REMARK 3 A between atoms: O_5 and C_18 +REMARK 4 A between atoms: C_14 and C_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 O UNL 1 -9.479 12.463 65.968 0.00 0.00 +0.000 OA +ATOM 2 O UNL 1 -13.191 13.918 65.653 0.00 0.00 +0.000 OA +ATOM 3 C UNL 1 -11.717 13.748 66.547 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 -10.789 13.384 66.626 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 -10.952 12.633 65.074 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -11.880 12.996 64.995 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 -10.407 12.827 65.889 0.00 0.00 +0.000 C +ATOM 8 C UNL 1 -12.263 13.554 65.732 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -12.130 14.331 67.306 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -10.210 13.578 67.469 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -11.568 14.537 68.158 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -10.601 14.158 68.240 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -10.541 12.050 64.315 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -12.461 12.803 64.152 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 -11.103 11.844 63.463 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -12.069 12.223 63.381 0.00 0.00 +0.000 A +ENDROOT +BRANCH 10 17 +ATOM 17 O UNL 1 -9.283 13.209 67.537 0.00 0.00 +0.000 OA +ATOM 18 H UNL 1 -8.796 13.594 67.544 0.00 0.00 +0.000 HD +ENDBRANCH 10 17 +BRANCH 13 19 +ATOM 19 O UNL 1 -9.611 11.692 64.405 0.00 0.00 +0.000 OA +ATOM 20 H UNL 1 -9.190 11.811 63.965 0.00 0.00 +0.000 HD +ENDBRANCH 13 19 +BRANCH 11 21 +ATOM 21 C UNL 1 -11.954 15.095 68.893 0.00 0.00 +0.000 C +BRANCH 21 22 +ATOM 22 O UNL 1 -12.181 16.055 68.724 0.00 0.00 +0.000 OA +ATOM 23 H UNL 1 -11.729 16.478 68.689 0.00 0.00 +0.000 HD +ENDBRANCH 21 22 +ENDBRANCH 11 21 +TORSDOF 4 +ENDMDL |