| 6cyh_ligand |
| RDKit 3D |
|
|
| 41 43 0 0 0 0 0 0 0 0999 V2000 |
| 4.2180 1.3156 2.2063 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 4.8998 1.6107 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8965 2.0348 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1350 0.9438 -0.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2727 0.1314 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2439 0.1604 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4228 -0.8163 -0.9185 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.5628 -1.6475 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5299 -0.0086 -1.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.2285 0.3809 -3.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6042 -0.9770 -2.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.1661 -1.8715 -3.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7397 -1.6905 -0.7659 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.7183 -1.0765 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5067 -0.4578 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6211 0.0318 1.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6052 -0.3204 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0610 -1.0258 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7029 -1.5319 -1.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0289 -1.2838 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6946 -0.6156 -0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9924 -0.1049 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6815 0.6011 1.8529 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8223 0.8298 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8260 2.1503 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4015 0.6890 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6113 2.4140 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4455 0.7073 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4490 2.5038 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1821 2.7686 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9400 1.0182 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1118 -1.4659 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1547 0.8931 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0397 -0.3234 -3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5021 -0.4706 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9282 -2.4412 -3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0183 -2.7443 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5305 -0.3899 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6406 -1.6678 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6680 0.3728 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1997 0.6578 2.7424 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 |
| 1 25 1 0 |
| 1 26 1 0 |
| 2 27 1 0 |
| 2 28 1 0 |
| 3 29 1 0 |
| 3 30 1 0 |
| 4 31 1 0 |
| 7 32 1 6 |
| 9 33 1 1 |
| 10 34 1 0 |
| 11 35 1 6 |
| 12 36 1 0 |
| 13 37 1 6 |
| 15 38 1 0 |
| 20 39 1 0 |
| 23 40 1 0 |
| 23 41 1 0 |
| M CHG 1 1 1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
