| 6e3p_ligand |
| RDKit 3D |
|
|
| 30 32 0 0 0 0 0 0 0 0999 V2000 |
| 3.6528 0.1234 3.7219 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 3.1184 0.8186 2.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0395 2.0811 2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5468 -0.0111 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6568 0.5156 0.8615 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0942 -1.4174 1.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.7893 -2.1821 2.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5991 -2.1323 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0194 -3.2299 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5498 -1.4812 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1631 -0.2438 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1166 0.3812 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2107 0.4132 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4446 0.9728 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5420 1.5858 -2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8610 1.6214 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2053 1.0414 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5708 1.0929 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2785 0.1314 -0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5123 0.6712 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5657 1.9473 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3541 2.2141 -0.8211 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1853 -1.3439 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1493 -1.6294 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1380 -2.0442 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4577 -0.0299 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4768 0.9747 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2780 2.0427 -3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6143 2.0952 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1320 3.1491 -1.1360 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 14 1 0 |
| 13 17 1 0 |
| 14 15 2 0 |
| 15 16 1 0 |
| 16 17 2 0 |
| 17 18 1 0 |
| 18 19 2 0 |
| 18 22 1 0 |
| 19 20 1 0 |
| 20 21 2 0 |
| 21 22 1 0 |
| 6 23 1 6 |
| 7 24 1 0 |
| 10 25 1 0 |
| 13 26 1 0 |
| 14 27 1 0 |
| 15 28 1 0 |
| 16 29 1 0 |
| 22 30 1 0 |
| M CHG 1 1 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
