| 6ahs_ligand |
| RDKit 3D |
|
|
| 44 47 0 0 0 0 0 0 0 0999 V2000 |
| 3.0092 1.4374 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7888 1.1605 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6499 0.2033 1.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -3.4820 2.2473 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3151 -4.9911 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2146 0.4789 -2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7380 1.3111 -1.5032 S 0 0 0 0 0 6 0 0 0 0 0 0 |
| 1.2039 2.6425 -1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7684 1.0693 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2684 1.9235 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6677 2.4596 -2.2371 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2831 2.0123 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0460 1.6272 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4622 0.4182 -0.8029 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6222 1.0081 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4718 -0.9440 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3723 -1.9606 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6794 -1.2178 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9337 -2.5531 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0532 -3.5810 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0923 -3.2722 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3689 0.0213 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5913 1.4694 1.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8955 0.3303 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1727 1.7480 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7573 3.6223 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5988 0.8671 3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7863 -0.6344 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3894 -5.2030 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1543 -5.7107 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0827 -5.1463 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8005 0.7143 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2677 2.3863 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8403 1.6996 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7838 2.0783 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2663 -1.7590 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8131 -2.7862 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7892 -4.0607 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7305 0.0062 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7356 -0.2299 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1190 2.0699 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6015 4.3499 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0931 3.8570 2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7968 3.6812 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7 1 1 0 |
| 1 9 1 0 |
| 1 10 2 0 |
| 9 2 2 0 |
| 2 13 1 0 |
| 22 3 1 0 |
| 3 23 1 0 |
| 3 24 1 0 |
| 23 4 2 0 |
| 4 25 1 0 |
| 4 26 1 0 |
| 20 5 1 0 |
| 7 6 2 0 |
| 7 8 2 0 |
| 14 7 1 0 |
| 10 11 1 0 |
| 10 12 1 0 |
| 12 13 2 0 |
| 15 14 1 0 |
| 16 14 1 0 |
| 22 15 2 0 |
| 16 17 1 0 |
| 18 16 2 0 |
| 17 21 2 0 |
| 19 18 1 0 |
| 18 22 1 0 |
| 19 20 2 0 |
| 20 21 1 0 |
| 24 25 1 0 |
| 2 27 1 0 |
| 3 28 1 1 |
| 5 29 1 0 |
| 5 30 1 0 |
| 5 31 1 0 |
| 9 32 1 0 |
| 12 33 1 0 |
| 13 34 1 0 |
| 15 35 1 0 |
| 17 36 1 0 |
| 19 37 1 0 |
| 21 38 1 0 |
| 24 39 1 0 |
| 24 40 1 0 |
| 25 41 1 0 |
| 26 42 1 0 |
| 26 43 1 0 |
| 26 44 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
