| 6ckl_ligand |
| RDKit 3D |
|
|
| 36 36 0 0 0 0 0 0 0 0999 V2000 |
| 0.7145 2.9050 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2299 1.7261 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4163 2.0362 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1754 1.0610 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -1.5038 -0.3296 0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 0.0384 -0.2279 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 0.7891 0.3233 1.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.3346 0.2222 1.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.8253 -1.2252 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9623 -2.5607 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3519 -3.2704 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0362 -1.1912 -0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4266 3.6240 -2.6143 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 1.6429 2.9896 -0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2796 1.6070 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3730 0.4862 -1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4373 1.6861 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9256 0.7417 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2566 -1.2392 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6023 -3.1676 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7627 3.0670 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1989 0.9733 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7452 -0.8178 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4156 -1.2442 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4528 -0.2546 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7674 0.8138 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4863 -1.6880 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4967 -1.8375 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0118 -4.1069 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8849 -2.6052 -2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4503 -3.6432 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9910 -0.7768 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3637 1.8630 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9026 2.2531 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4981 1.6083 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4843 -0.5842 0.5974 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 |
|
|
| $$$$ |
|
|
