| 6cyg_ligand |
| RDKit 3D |
|
|
| 39 41 0 0 0 0 0 0 0 0999 V2000 |
| 5.8380 1.5383 3.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2129 0.5670 2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7002 0.7681 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0336 -0.1874 1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6912 -0.4767 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0312 -0.0655 2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1036 -1.3664 0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.2666 -1.7213 0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1508 -0.6167 -0.7946 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.4021 -0.7862 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0035 -1.2401 -1.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.4898 -2.4559 -2.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0124 -1.5219 -0.4525 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.9794 -0.4564 -0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1424 0.3692 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1234 1.2304 0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6383 0.9218 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9334 -0.1216 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1312 -0.6769 -2.4002 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1597 -0.0731 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9277 0.9514 -2.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6905 1.4626 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4871 2.5088 -0.9314 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5100 1.4046 4.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6333 0.6619 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4697 -0.4301 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4579 1.7732 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2933 0.7000 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4043 -0.3079 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6904 -2.2927 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9758 0.4560 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2955 -1.5942 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3485 -0.5967 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2453 -2.8263 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5820 -2.4391 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5281 0.3048 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4011 -0.4575 -4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0722 3.0473 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9290 3.0114 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 2 3 1 0 |
| 3 4 1 0 |
| 4 5 1 0 |
| 5 6 2 0 |
| 5 7 1 0 |
| 7 8 1 0 |
| 7 9 1 0 |
| 8 13 1 0 |
| 9 10 1 0 |
| 9 11 1 0 |
| 11 12 1 0 |
| 11 13 1 0 |
| 13 14 1 0 |
| 14 15 1 0 |
| 14 18 1 0 |
| 15 16 2 0 |
| 16 17 1 0 |
| 17 18 2 0 |
| 17 22 1 0 |
| 18 19 1 0 |
| 19 20 2 0 |
| 20 21 1 0 |
| 21 22 2 0 |
| 22 23 1 0 |
| 1 24 1 0 |
| 2 25 1 0 |
| 2 26 1 0 |
| 3 27 1 0 |
| 3 28 1 0 |
| 4 29 1 0 |
| 7 30 1 6 |
| 9 31 1 1 |
| 10 32 1 0 |
| 11 33 1 6 |
| 12 34 1 0 |
| 13 35 1 6 |
| 15 36 1 0 |
| 20 37 1 0 |
| 23 38 1 0 |
| 23 39 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
