| 6cjj_ligand |
| RDKit 3D |
|
|
| 39 41 0 0 0 0 0 0 0 0999 V2000 |
| 5.1934 0.1790 -1.2060 P 0 0 0 0 0 6 0 0 0 0 0 0 |
| 6.6038 0.6217 -1.5871 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 4.5915 -0.8229 -2.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2673 1.3762 -0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6013 -1.5788 1.1817 P 0 0 2 0 0 5 0 0 0 0 0 0 |
| 4.9781 -1.2723 2.6292 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 4.7293 -3.0335 0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3528 -0.5509 0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0286 -1.1709 1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3372 -1.5050 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7256 -0.2693 -0.7811 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.3149 -0.5636 -1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7377 1.0067 0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.9298 2.1772 -0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3353 1.0831 0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.0316 2.4362 0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4671 0.4986 -0.5192 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.7444 -0.0516 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9373 -1.2309 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2141 -1.4703 0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8699 -0.3953 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2362 -0.0815 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2428 -0.9035 0.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6020 1.0387 -0.5207 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6181 1.8189 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2881 1.6266 -0.9862 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9790 0.4931 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5484 -2.2116 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9724 -2.0467 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1889 -0.1019 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4914 1.0669 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9088 2.0329 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2487 0.4754 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6211 2.9521 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6591 1.2402 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1062 -1.8658 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8904 -1.8442 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0861 -0.8050 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9450 2.7204 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 1 3 2 0 |
| 1 4 2 0 |
| 8 1 1 0 |
| 5 6 1 1 |
| 5 7 2 0 |
| 5 8 1 0 |
| 5 9 1 0 |
| 9 10 1 0 |
| 10 11 1 0 |
| 11 12 1 0 |
| 11 13 1 0 |
| 12 17 1 0 |
| 13 14 1 0 |
| 13 15 1 0 |
| 15 16 1 0 |
| 15 17 1 0 |
| 17 18 1 0 |
| 18 19 1 0 |
| 18 27 1 0 |
| 19 20 2 0 |
| 20 21 1 0 |
| 21 22 2 0 |
| 21 27 1 0 |
| 22 23 1 0 |
| 22 24 1 0 |
| 24 25 2 0 |
| 25 26 1 0 |
| 26 27 2 0 |
| 10 28 1 0 |
| 10 29 1 0 |
| 11 30 1 6 |
| 13 31 1 1 |
| 14 32 1 0 |
| 15 33 1 1 |
| 16 34 1 0 |
| 17 35 1 6 |
| 19 36 1 0 |
| 23 37 1 0 |
| 23 38 1 0 |
| 25 39 1 0 |
| M CHG 3 1 1 2 -1 6 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
