| 6ckl_ligand |
| RDKit 3D |
|
|
| 36 36 0 0 0 0 0 0 0 0999 V2000 |
| -0.1209 4.1486 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3456 2.6134 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2326 1.9004 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4682 0.4549 -1.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.8063 -0.0542 -0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 0.5689 0.6209 -0.2195 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.3034 0.3216 1.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.7327 -1.1287 1.3638 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.5979 -1.7354 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6684 -2.2912 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5968 -3.7578 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7381 -1.5231 -0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8821 4.6507 -0.8975 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| -0.9560 4.6864 -2.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8725 0.2062 -1.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4278 2.0564 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5153 1.1210 1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5376 -1.1618 2.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9239 -3.0851 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4780 -1.8467 1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7960 2.3879 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0663 -0.0989 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4392 0.2488 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2240 0.3729 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7017 0.6736 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8750 -1.7727 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5432 -1.1950 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0856 -1.7596 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6473 -4.0167 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4187 -4.0130 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6822 -4.3379 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2964 -1.9458 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2432 0.7823 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2425 2.0144 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0310 -0.3122 2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1611 -3.0390 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2 1 1 0 |
| 1 13 1 0 |
| 1 14 2 0 |
| 3 2 2 0 |
| 16 2 1 0 |
| 4 3 1 0 |
| 5 4 1 0 |
| 4 15 1 0 |
| 5 6 1 0 |
| 12 5 1 0 |
| 6 7 1 0 |
| 6 16 1 0 |
| 7 8 1 0 |
| 7 17 1 0 |
| 8 9 1 0 |
| 8 18 1 0 |
| 9 19 1 0 |
| 10 11 1 0 |
| 10 12 1 0 |
| 10 20 2 0 |
| 3 21 1 0 |
| 4 22 1 6 |
| 5 23 1 1 |
| 6 24 1 6 |
| 7 25 1 1 |
| 8 26 1 1 |
| 9 27 1 0 |
| 9 28 1 0 |
| 11 29 1 0 |
| 11 30 1 0 |
| 11 31 1 0 |
| 12 32 1 0 |
| 15 33 1 0 |
| 17 34 1 0 |
| 18 35 1 0 |
| 19 36 1 0 |
| M CHG 1 13 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
