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Diffstat (limited to 'app/static/uploads/ligands/NP12.pdbqt')
| -rw-r--r-- | app/static/uploads/ligands/NP12.pdbqt | 141 |
1 files changed, 141 insertions, 0 deletions
diff --git a/app/static/uploads/ligands/NP12.pdbqt b/app/static/uploads/ligands/NP12.pdbqt new file mode 100644 index 0000000..490c9be --- /dev/null +++ b/app/static/uploads/ligands/NP12.pdbqt @@ -0,0 +1,141 @@ +REMARK Name = +REMARK 17 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_6 and O_8 +REMARK 2 A between atoms: O_8 and C_9 +REMARK 3 A between atoms: C_9 and C_11 +REMARK 4 A between atoms: C_13 and O_19 +REMARK 5 A between atoms: C_14 and O_18 +REMARK 6 A between atoms: C_15 and O_17 +REMARK 7 A between atoms: C_25 and O_44 +REMARK 8 A between atoms: C_26 and O_43 +REMARK 9 A between atoms: C_34 and O_39 +REMARK 10 A between atoms: C_35 and O_36 +REMARK 11 A between atoms: C_35 and O_37 +REMARK 12 A between atoms: C_50 and O_68 +REMARK 13 A between atoms: C_51 and O_67 +REMARK 14 A between atoms: C_52 and O_66 +REMARK 15 A between atoms: C_55 and O_65 +REMARK 16 A between atoms: C_56 and O_64 +REMARK 17 A between atoms: C_57 and O_63 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C +ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C +ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C +ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C +ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA +ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA +ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C +ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA +ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A +ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C +ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C +ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C +ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C +ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA +ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C +ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C +ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA +ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C +ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA +ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA +ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA +ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C +ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA +ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A +ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A +ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A +ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A +ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A +ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A +ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A +ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A +ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A +ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A +ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A +ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A +ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C +ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA +ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA +ENDROOT +BRANCH 14 46 +ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA +ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD +ENDBRANCH 14 46 +BRANCH 23 48 +ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA +ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD +ENDBRANCH 23 48 +BRANCH 23 50 +ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA +ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD +ENDBRANCH 23 50 +BRANCH 22 52 +ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA +ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD +ENDBRANCH 22 52 +BRANCH 33 54 +ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA +ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD +ENDBRANCH 33 54 +BRANCH 13 56 +ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA +ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD +ENDBRANCH 13 56 +BRANCH 40 58 +ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA +ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD +ENDBRANCH 40 58 +BRANCH 39 60 +ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA +ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD +ENDBRANCH 39 60 +BRANCH 38 62 +ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA +ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD +ENDBRANCH 38 62 +BRANCH 35 64 +ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA +ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD +ENDBRANCH 35 64 +BRANCH 34 66 +ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA +ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD +ENDBRANCH 34 66 +BRANCH 6 68 +ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA +BRANCH 68 69 +ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C +ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA +BRANCH 69 71 +ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A +ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A +ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A +ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A +ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A +ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A +BRANCH 75 77 +ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA +ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD +ENDBRANCH 75 77 +BRANCH 74 79 +ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA +ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD +ENDBRANCH 74 79 +BRANCH 73 81 +ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA +ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD +ENDBRANCH 73 81 +ENDBRANCH 69 71 +ENDBRANCH 68 69 +ENDBRANCH 6 68 +TORSDOF 17 |