| 6ahs_ligand | |
| RDKit 3D | |
| 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 3.4702 1.2671 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0969 0.0300 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4238 1.3530 1.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -4.3645 0.2882 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5114 -3.9620 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1104 3.3120 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2446 1.8895 -1.0801 S 0 0 0 0 0 6 0 0 0 0 0 0 | |
| 2.5053 1.3529 -2.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1114 0.5171 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8199 1.5422 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3795 2.4901 -1.5411 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7987 1.0494 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4389 0.2942 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7490 1.2075 -0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1671 1.8722 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3879 -0.1114 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0146 -1.1837 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8427 -0.2651 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4604 -1.5357 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8560 -2.6121 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3784 -2.4283 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1977 0.9981 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6566 1.1690 0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6292 0.5224 2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8192 -0.2389 2.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.7118 -0.1469 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8158 -0.5576 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3646 2.4136 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3176 -4.4883 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5978 -3.8716 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1285 -4.5639 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0784 0.2913 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8512 1.2558 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2065 -0.0844 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0349 2.9182 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9637 -1.0679 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4185 -1.6787 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8585 -3.2595 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8318 1.1810 3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7868 -0.1294 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4443 -0.4989 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0780 0.5333 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6338 -1.1549 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.4188 -0.1587 1.4292 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 | |
| $$$$ | |