| 6agt_ligand |
| RDKit 3D |
|
|
| 40 42 0 0 0 0 0 0 0 0999 V2000 |
| 4.1017 0.7441 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9315 -0.7558 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8907 0.1704 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2518 -0.6908 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3321 -1.5636 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5510 -1.2099 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2482 -1.2711 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1641 -0.3989 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5734 -0.0028 -0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4018 0.9548 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2127 2.0223 -1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7616 0.5813 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8330 1.0253 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1622 1.1940 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4772 0.9359 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7319 0.2294 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6716 -0.2205 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3580 0.0413 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2184 -0.4166 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3576 -1.0523 2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8772 -0.0814 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5566 -1.7878 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1909 1.2209 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7925 -0.0505 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0884 -1.0161 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6071 0.3467 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2716 -1.4454 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0436 -2.6187 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2824 -1.8970 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9754 -0.2010 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4278 -0.9476 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8981 -2.3097 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2362 -0.5201 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4549 0.6559 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2835 -0.9453 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9669 1.7463 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3051 1.2877 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.7571 0.0309 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8690 -0.7692 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0407 -0.3809 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13 1 1 0 |
| 1 14 2 0 |
| 1 18 1 0 |
| 3 2 1 0 |
| 2 4 1 0 |
| 2 8 1 0 |
| 9 3 1 0 |
| 4 5 1 0 |
| 5 6 1 0 |
| 7 6 1 0 |
| 8 7 1 0 |
| 10 9 1 0 |
| 10 11 2 0 |
| 12 10 1 0 |
| 12 13 1 0 |
| 12 21 2 0 |
| 14 15 1 0 |
| 15 16 2 0 |
| 16 17 1 0 |
| 17 18 2 0 |
| 18 19 1 0 |
| 19 20 2 0 |
| 19 21 1 0 |
| 2 22 1 0 |
| 3 23 1 0 |
| 3 24 1 0 |
| 4 25 1 0 |
| 4 26 1 0 |
| 5 27 1 0 |
| 5 28 1 0 |
| 6 29 1 0 |
| 6 30 1 0 |
| 7 31 1 0 |
| 7 32 1 0 |
| 8 33 1 0 |
| 8 34 1 0 |
| 9 35 1 0 |
| 14 36 1 0 |
| 15 37 1 0 |
| 16 38 1 0 |
| 17 39 1 0 |
| 21 40 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
