diff options
Diffstat (limited to 'Docking/Ligands/ZINC000004097185.sdf')
| -rwxr-xr-x | Docking/Ligands/ZINC000004097185.sdf | 109 |
1 files changed, 109 insertions, 0 deletions
diff --git a/Docking/Ligands/ZINC000004097185.sdf b/Docking/Ligands/ZINC000004097185.sdf new file mode 100755 index 0000000..41614ad --- /dev/null +++ b/Docking/Ligands/ZINC000004097185.sdf @@ -0,0 +1,109 @@ + + RDKit 3D + + 46 51 0 0 0 0 0 0 0 0999 V2000 + -0.1655 -1.5447 3.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6807 -1.0322 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3024 -0.0844 2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4995 0.6516 2.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3146 1.0144 1.7358 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2920 1.9320 0.7388 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3730 2.2384 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7227 3.5468 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4459 0.8620 -0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7605 0.9002 0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 2.1276 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6885 3.0835 0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6925 2.0619 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8379 2.5346 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0258 1.7733 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3824 1.6061 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1254 0.5270 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4131 0.4753 -2.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7051 0.0768 -3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7507 -0.2796 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5985 -1.2600 -0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7776 -2.4848 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4307 -0.1322 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7962 -1.1543 1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7078 -1.8931 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6847 0.9433 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0611 -0.5848 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3137 -0.4482 -0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7060 -2.0040 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0006 -2.2493 -0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7441 -2.8807 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1709 -1.7600 -2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6809 -0.6680 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7362 0.1739 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3811 0.4874 -2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6601 1.0306 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3636 0.9082 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7348 0.7024 -1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3139 -0.4830 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6109 1.0942 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3117 0.5992 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3931 0.3364 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4049 -0.4501 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8828 -1.6991 0.8457 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5882 -0.9867 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3032 0.2721 0.6009 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 5 3 1 6 + 5 6 1 0 + 6 7 1 6 + 7 8 1 0 + 6 9 1 0 + 9 10 1 1 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 2 0 + 20 21 1 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 23 26 2 0 + 9 27 1 0 + 28 27 1 1 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 1 0 + 37 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 44 43 1 6 + 44 45 1 0 + 46 45 1 1 + 46 5 1 0 + 26 15 1 0 + 46 28 1 0 + 44 30 1 0 + 43 33 2 0 + 41 34 1 0 +M END +> <zinc_id> (1) +ZINC000004097185 + +> <smiles> (1) +COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC + +$$$$ |