| 6a1c_ligand |
| RDKit 3D |
|
|
| 40 42 0 0 0 0 0 0 0 0999 V2000 |
| 4.3782 -0.2418 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5445 -1.1117 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2329 -0.8799 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5693 0.2269 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2657 1.0874 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7403 0.9942 0.9063 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 5.5012 2.5725 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1128 0.5254 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6497 2.4792 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2438 -2.0586 -1.8583 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2916 2.2161 0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5636 -0.5421 0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5817 1.1738 0.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9163 1.3130 0.2942 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8495 0.3567 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9879 0.9672 -0.3974 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8679 2.2936 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9758 3.9763 0.9385 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4201 5.0540 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6295 -1.0877 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9344 -1.7871 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7360 -3.1658 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2386 -3.8604 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9479 -3.1807 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1479 -1.8026 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0621 -1.9370 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7713 1.9327 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8815 0.8940 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8294 3.5386 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2879 1.8396 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3379 2.6765 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3336 0.1699 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7668 5.1171 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1481 6.0589 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2319 4.6874 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5515 -1.2692 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1975 -3.6993 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0880 -4.9341 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3530 -3.7233 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7149 -1.2864 -2.0549 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 1 |
| 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 |
|
|
| $$$$ |
|
|
