| 6e3m_ligand |
| RDKit 3D |
|
|
| 27 28 0 0 0 0 0 0 0 0999 V2000 |
| -4.3124 0.2321 2.1275 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| -4.5607 -0.2382 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7147 -0.5528 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3811 -0.4483 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0747 -0.0907 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5547 -1.0055 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4622 -1.2010 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1766 -0.8485 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9414 -0.2896 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4401 0.0554 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7702 0.3322 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3923 0.0658 -0.9206 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7042 0.3593 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7606 0.3613 -1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2459 -0.7680 -2.0458 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 4.0862 1.4899 -2.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0731 0.6446 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3555 0.9285 1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0894 0.6295 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4662 0.9114 2.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9782 0.3617 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5542 -1.2844 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6068 -1.6300 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3382 -1.0166 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0193 0.3011 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2930 1.0943 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6599 0.8854 3.5235 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 9 1 0 |
| 6 7 2 0 |
| 7 8 1 0 |
| 8 9 2 0 |
| 9 10 1 0 |
| 10 11 2 0 |
| 10 12 1 0 |
| 11 19 1 0 |
| 12 13 2 0 |
| 13 14 1 0 |
| 13 17 1 0 |
| 14 15 1 0 |
| 14 16 2 0 |
| 17 18 1 0 |
| 17 19 2 0 |
| 19 20 1 0 |
| 5 21 1 0 |
| 6 22 1 0 |
| 7 23 1 0 |
| 8 24 1 0 |
| 11 25 1 0 |
| 18 26 1 0 |
| 20 27 1 0 |
| M CHG 2 1 -1 15 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
