| 6e3m_ligand |
| RDKit 3D |
|
|
| 27 28 0 0 0 0 0 0 0 0999 V2000 |
| -5.7161 -0.6828 0.5505 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| -4.5598 -0.4308 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3039 -0.1707 2.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3936 -0.4414 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0759 -0.1753 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5979 -0.7161 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5275 -0.7257 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2340 -0.4588 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9646 -0.1743 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4303 0.1075 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7696 0.4280 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3884 0.0360 -0.9113 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7062 0.2792 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7968 0.2050 -1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9919 0.4514 -1.2818 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 3.4864 -0.0838 -2.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0780 0.6008 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3710 0.8594 1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0990 0.6714 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4607 0.9884 2.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9521 0.0316 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6051 -0.9237 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6944 -0.9406 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4153 -0.4738 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0330 0.4940 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9128 0.7594 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4308 1.1053 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 2 3 2 0 |
| 2 4 1 0 |
| 4 5 2 0 |
| 4 6 1 0 |
| 5 9 1 0 |
| 6 7 2 0 |
| 7 8 1 0 |
| 8 9 2 0 |
| 9 10 1 0 |
| 10 11 2 0 |
| 10 12 1 0 |
| 11 19 1 0 |
| 12 13 2 0 |
| 13 14 1 0 |
| 13 17 1 0 |
| 14 15 1 0 |
| 14 16 2 0 |
| 17 18 1 0 |
| 17 19 2 0 |
| 19 20 1 0 |
| 5 21 1 0 |
| 6 22 1 0 |
| 7 23 1 0 |
| 8 24 1 0 |
| 11 25 1 0 |
| 18 26 1 0 |
| 20 27 1 0 |
| M CHG 2 1 -1 15 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
