| 6cjj_ligand |
| RDKit 3D |
|
|
| 39 41 0 0 0 0 0 0 0 0999 V2000 |
| 5.8853 -1.2493 -0.6656 P 0 0 0 0 0 6 0 0 0 0 0 0 |
| 7.2058 -1.9167 -0.2746 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 6.0757 0.1802 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0584 -2.1089 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6717 -0.5476 1.2240 P 0 0 2 0 0 5 0 0 0 0 0 0 |
| 3.6635 0.9762 1.3054 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 3.2053 -1.2642 2.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0491 -1.1697 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5845 -0.9612 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6806 -0.2558 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5473 0.7597 -1.2898 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.3222 0.1324 -1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1562 1.4890 -0.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.0068 2.5877 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2240 2.0100 -0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.0994 3.2548 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7808 0.8948 -1.2343 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.6869 0.0011 -0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4141 -1.2411 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4846 -1.7945 0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4762 -0.8522 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8198 -0.8301 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4176 -1.8891 1.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5557 0.2807 0.5531 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9589 1.3037 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6948 1.3915 -0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0034 0.2745 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6313 -0.9873 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6270 0.2799 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8381 1.4766 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0608 0.8159 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8192 2.1220 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8252 2.2297 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7718 3.5960 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3310 1.2980 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4232 -1.6864 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1184 -1.5417 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7033 -2.5008 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5820 2.1753 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 1 3 2 0 |
| 1 4 2 0 |
| 8 1 1 0 |
| 5 6 1 1 |
| 5 7 2 0 |
| 5 8 1 0 |
| 5 9 1 0 |
| 9 10 1 0 |
| 10 11 1 0 |
| 11 12 1 0 |
| 11 13 1 0 |
| 12 17 1 0 |
| 13 14 1 0 |
| 13 15 1 0 |
| 15 16 1 0 |
| 15 17 1 0 |
| 17 18 1 0 |
| 18 19 1 0 |
| 18 27 1 0 |
| 19 20 2 0 |
| 20 21 1 0 |
| 21 22 2 0 |
| 21 27 1 0 |
| 22 23 1 0 |
| 22 24 1 0 |
| 24 25 2 0 |
| 25 26 1 0 |
| 26 27 2 0 |
| 10 28 1 0 |
| 10 29 1 0 |
| 11 30 1 6 |
| 13 31 1 1 |
| 14 32 1 0 |
| 15 33 1 1 |
| 16 34 1 0 |
| 17 35 1 6 |
| 19 36 1 0 |
| 23 37 1 0 |
| 23 38 1 0 |
| 25 39 1 0 |
| M CHG 3 1 1 2 -1 6 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
