| 6cjr_ligand |
| RDKit 3D |
|
|
| 60 63 0 0 0 0 0 0 0 0999 V2000 |
| 3.8367 0.4645 -0.8633 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.7041 -0.4328 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8815 -1.8272 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7720 -2.8014 1.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4761 -2.1811 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6448 -2.9146 -0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6725 0.5519 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0096 -0.3071 1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6954 -0.7998 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3937 0.0468 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9194 -1.1529 1.6273 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1441 -0.6737 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0834 -0.2321 -2.4414 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 4.7343 -0.5835 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5174 -0.1584 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0214 -0.4216 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8435 0.8947 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5764 0.9414 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1759 3.3292 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5018 4.4731 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8011 -2.6882 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3378 -0.9557 1.7188 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8844 1.9480 1.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0985 -2.2789 2.9254 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5812 -0.2944 3.6660 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2898 1.1770 -2.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1755 -2.5289 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1013 0.0245 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0084 2.1292 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1377 3.1136 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7455 2.0264 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8415 2.5826 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2535 -0.9822 2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0481 1.5166 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4068 -2.4674 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6589 -3.2880 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2885 -2.8812 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2666 1.4870 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2637 1.1205 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0059 -1.7585 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1397 -0.4632 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8910 -0.7157 -3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6583 -0.1274 -4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6874 -1.6706 -3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8420 -1.0136 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9370 0.5732 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7150 3.8558 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0106 3.9419 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0015 4.9062 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7549 4.3738 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2576 5.1895 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9616 -3.7651 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4037 1.3998 -3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8818 -0.5866 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5624 0.9285 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3337 2.6471 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4295 1.8251 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3111 1.6103 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1332 2.4629 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6217 3.2753 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7 1 1 0 |
| 1 15 1 0 |
| 1 28 1 0 |
| 2 3 2 0 |
| 2 7 1 0 |
| 10 2 1 0 |
| 21 3 1 0 |
| 3 27 1 0 |
| 27 4 1 0 |
| 9 5 1 0 |
| 5 21 2 0 |
| 27 6 2 0 |
| 8 9 1 0 |
| 8 11 1 0 |
| 18 8 1 0 |
| 9 10 2 0 |
| 16 11 2 0 |
| 12 13 1 0 |
| 28 12 1 0 |
| 14 13 1 0 |
| 13 26 1 0 |
| 15 14 1 0 |
| 17 16 1 0 |
| 16 33 1 0 |
| 17 18 2 0 |
| 31 17 1 0 |
| 18 29 1 0 |
| 19 30 1 0 |
| 19 31 1 0 |
| 30 20 1 0 |
| 33 22 1 0 |
| 31 23 2 0 |
| 33 24 1 0 |
| 33 25 1 0 |
| 29 30 1 0 |
| 30 32 1 0 |
| 1 34 1 6 |
| 4 35 1 0 |
| 4 36 1 0 |
| 5 37 1 0 |
| 7 38 1 0 |
| 10 39 1 0 |
| 12 40 1 0 |
| 12 41 1 0 |
| 13 42 1 6 |
| 14 43 1 0 |
| 14 44 1 0 |
| 15 45 1 0 |
| 15 46 1 0 |
| 19 47 1 0 |
| 19 48 1 0 |
| 20 49 1 0 |
| 20 50 1 0 |
| 20 51 1 0 |
| 21 52 1 0 |
| 26 53 1 0 |
| 28 54 1 0 |
| 28 55 1 0 |
| 29 56 1 0 |
| 29 57 1 0 |
| 32 58 1 0 |
| 32 59 1 0 |
| 32 60 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
