| 6e3o_ligand |
| RDKit 3D |
|
|
| 31 32 0 0 0 0 0 0 0 0999 V2000 |
| 4.5958 1.0260 -1.0240 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 3.4485 0.8009 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0418 1.1000 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5079 0.0452 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2173 0.1622 -0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1947 -0.7977 0.4437 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 3.9324 0.0153 1.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2177 -1.6697 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5576 -2.5635 1.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7817 -1.4140 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3969 -0.5288 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0566 -0.2931 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7916 -1.1580 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1707 -1.0087 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8326 0.0084 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1149 0.8818 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7223 0.7511 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9967 1.7349 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0299 1.3147 2.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8929 -1.4707 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5190 0.5471 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0971 -1.9538 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2785 -1.9458 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7215 -1.6807 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9056 0.1314 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6451 1.6798 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4624 2.7233 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0401 1.8711 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5492 0.3430 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5036 2.0509 3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0584 1.2395 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 2 3 2 0 |
| 2 4 1 0 |
| 4 5 2 0 |
| 4 6 1 0 |
| 5 11 1 0 |
| 6 7 1 0 |
| 6 8 1 0 |
| 8 9 2 0 |
| 8 10 1 0 |
| 10 11 2 0 |
| 11 12 1 0 |
| 12 13 2 0 |
| 12 17 1 0 |
| 13 14 1 0 |
| 14 15 2 0 |
| 15 16 1 0 |
| 16 17 2 0 |
| 17 18 1 0 |
| 18 19 1 0 |
| 6 20 1 6 |
| 7 21 1 0 |
| 10 22 1 0 |
| 13 23 1 0 |
| 14 24 1 0 |
| 15 25 1 0 |
| 16 26 1 0 |
| 18 27 1 0 |
| 18 28 1 0 |
| 19 29 1 0 |
| 19 30 1 0 |
| 19 31 1 0 |
| M CHG 1 1 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
