| 6a1c_ligand |
| RDKit 3D |
|
|
| 40 42 0 0 0 0 0 0 0 0999 V2000 |
| 4.4162 0.5568 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4897 0.6636 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1607 0.6303 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5806 0.5185 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3496 0.3165 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8473 0.2340 -0.9708 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 5.5172 -1.1909 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1205 0.5781 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7924 2.4786 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0580 0.6804 2.9172 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1663 -1.0680 -1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6218 0.7052 0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6659 1.4630 0.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9853 1.3924 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8321 0.2956 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9782 0.7155 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9603 2.0853 -0.8264 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2526 4.1195 -0.2238 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7647 5.0053 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5329 -1.0964 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9555 -1.4474 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6662 -2.7819 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9657 -3.7793 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5637 -3.4458 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8518 -2.1112 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9546 0.7516 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9112 0.2158 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2307 0.9973 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7594 -0.4326 -2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2041 -1.1228 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6390 -2.1777 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2193 -0.1425 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5822 6.0813 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0680 4.7694 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5752 4.7499 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7396 -0.6868 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2181 -3.0434 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7469 -4.8191 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8142 -4.2250 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3308 -1.8653 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2 1 1 0 |
| 6 1 1 0 |
| 1 12 2 0 |
| 3 2 2 0 |
| 4 3 1 0 |
| 3 10 1 0 |
| 4 5 2 0 |
| 8 4 1 0 |
| 5 6 1 0 |
| 6 11 1 0 |
| 11 7 1 0 |
| 13 8 2 0 |
| 14 9 1 0 |
| 9 17 2 0 |
| 9 18 1 0 |
| 13 14 1 0 |
| 14 15 1 0 |
| 15 16 2 0 |
| 15 20 1 0 |
| 16 17 1 0 |
| 18 19 1 0 |
| 20 21 2 0 |
| 20 25 1 0 |
| 21 22 1 0 |
| 22 23 2 0 |
| 23 24 1 0 |
| 24 25 2 0 |
| 2 26 1 0 |
| 5 27 1 0 |
| 6 28 1 6 |
| 7 29 1 0 |
| 7 30 1 0 |
| 7 31 1 0 |
| 8 32 1 0 |
| 19 33 1 0 |
| 19 34 1 0 |
| 19 35 1 0 |
| 21 36 1 0 |
| 22 37 1 0 |
| 23 38 1 0 |
| 24 39 1 0 |
| 25 40 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
