| 6cjj_ligand |
| RDKit 3D |
|
|
| 39 41 0 0 0 0 0 0 0 0999 V2000 |
| 7.3145 -0.5970 -0.4461 P 0 0 0 0 0 6 0 0 0 0 0 0 |
| 7.9847 -1.0377 -1.7531 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 7.5041 0.8883 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6931 -1.5102 0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3611 -0.3433 -0.1215 P 0 0 2 0 0 5 0 0 0 0 0 0 |
| 3.8420 0.9620 -0.7243 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 4.1064 -0.6014 1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7463 -0.8411 -0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4061 -1.4682 -0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0709 -1.5882 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2246 -0.3651 -0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.1707 -0.7689 -0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2525 0.7485 0.3064 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.5728 2.0153 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1735 0.8302 0.8212 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.5278 2.1653 1.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9579 0.3082 -0.3724 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -2.2638 -0.2112 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5222 -1.4094 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8076 -1.5793 0.8469 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4043 -0.4458 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7452 -0.0262 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7926 -0.7788 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0367 1.1786 -0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0136 1.9076 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7026 1.6074 -0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4646 0.4159 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6524 -2.4700 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0371 -1.8144 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5340 0.0255 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9462 0.5974 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5433 1.8661 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2936 0.1751 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1890 2.7058 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0927 1.0691 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7312 -2.1068 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4465 -1.4499 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5488 -0.1736 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2853 2.8646 -1.1847 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 6 |
| 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 |
|
|
| $$$$ |
|
|
