| 6ahs_ligand |
| RDKit 3D |
|
|
| 44 47 0 0 0 0 0 0 0 0999 V2000 |
| 3.0595 1.3958 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0408 0.8389 -2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8092 0.3530 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.0192 2.0352 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5561 -4.8856 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8756 2.8306 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2699 1.4548 1.2171 S 0 0 0 0 0 6 0 0 0 0 0 0 |
| 3.0689 0.6976 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3950 0.8824 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3641 1.8852 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2640 2.5833 0.8009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0008 1.8367 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3432 1.3121 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8096 0.5799 1.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3974 1.1754 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7093 -0.7954 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6582 -1.8253 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6428 -1.0695 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0528 -2.4173 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1197 -3.4562 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2231 -3.1490 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3421 0.1812 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2378 1.7730 0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2014 0.0250 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1915 1.0464 -1.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6468 3.3828 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5244 0.4369 -3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3824 -0.2741 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5866 -5.0155 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0744 -5.5486 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4940 -5.1930 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3750 0.5132 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0157 2.2134 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8461 1.2800 -3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5075 2.2539 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7078 -1.6238 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0983 -2.6522 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9559 -3.9488 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6213 -0.9805 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3588 0.1293 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3315 1.3315 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7756 3.8661 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9971 4.0016 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6213 3.2832 -1.0705 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 |
|
|
| $$$$ |
|
|
