| 6a1c_ligand |
| RDKit 3D |
|
|
| 40 42 0 0 0 0 0 0 0 0999 V2000 |
| 4.5014 0.1991 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6727 1.0274 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3960 1.3068 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7743 0.7893 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4786 0.1133 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9390 -0.2029 1.0368 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 5.8673 -0.0681 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3373 0.9761 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4329 2.0399 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4230 2.4289 -2.1008 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5704 0.4451 2.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6298 -0.1244 -0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6081 0.6436 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8863 0.9018 0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9690 0.0317 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0143 0.5674 0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6816 1.8269 1.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5959 3.5528 0.9516 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9437 4.6178 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9523 -1.2999 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8179 -2.2905 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8419 -3.5695 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0054 -3.8745 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1515 -2.9002 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1284 -1.6205 -1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1661 1.3934 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0059 -0.2573 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0415 -1.2927 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8350 -1.1516 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5692 0.1865 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2226 0.3969 3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1479 1.3428 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3405 4.2660 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5640 5.6339 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7478 4.6471 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4853 -2.0673 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5182 -4.3226 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0257 -4.8676 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5068 -3.1312 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4662 -0.8774 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2 1 1 0 |
| 6 1 1 0 |
| 1 12 2 0 |
| 3 2 2 0 |
| 4 3 1 0 |
| 3 10 1 0 |
| 4 5 2 0 |
| 8 4 1 0 |
| 5 6 1 0 |
| 6 11 1 0 |
| 11 7 1 0 |
| 13 8 2 0 |
| 14 9 1 0 |
| 9 17 2 0 |
| 9 18 1 0 |
| 13 14 1 0 |
| 14 15 1 0 |
| 15 16 2 0 |
| 15 20 1 0 |
| 16 17 1 0 |
| 18 19 1 0 |
| 20 21 2 0 |
| 20 25 1 0 |
| 21 22 1 0 |
| 22 23 2 0 |
| 23 24 1 0 |
| 24 25 2 0 |
| 2 26 1 0 |
| 5 27 1 0 |
| 6 28 1 1 |
| 7 29 1 0 |
| 7 30 1 0 |
| 7 31 1 0 |
| 8 32 1 0 |
| 19 33 1 0 |
| 19 34 1 0 |
| 19 35 1 0 |
| 21 36 1 0 |
| 22 37 1 0 |
| 23 38 1 0 |
| 24 39 1 0 |
| 25 40 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
