| 6e3m_ligand | |
| RDKit 3D | |
| 27 28 0 0 0 0 0 0 0 0999 V2000 | |
| -5.7133 -0.5699 0.5408 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| -4.5603 -0.2493 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3130 0.2243 2.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3807 -0.4554 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0747 -0.0961 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5539 -1.0098 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4617 -1.2000 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1766 -0.8450 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9415 -0.2888 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4397 0.0604 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7682 0.3545 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3935 0.0584 -0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7052 0.3552 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7623 0.3442 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2332 -0.7910 -2.0463 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| 4.1019 1.4687 -2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0725 0.6566 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3547 0.9433 1.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0873 0.6547 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4627 0.9524 2.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9790 0.3527 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5531 -1.2898 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6060 -1.6265 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3387 -1.0089 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0165 0.3358 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2896 1.1290 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6574 0.9221 3.5167 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 | |
| $$$$ | |