| 6e3m_ligand | |
| RDKit 3D | |
| 27 28 0 0 0 0 0 0 0 0999 V2000 | |
| -4.2163 -0.3787 2.2851 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| -4.5061 -0.5856 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6683 -0.8489 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3726 -0.5020 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0489 -0.2539 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6084 -0.6631 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5603 -0.5762 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2597 -0.3181 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9643 -0.1422 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4250 0.1553 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7271 0.6259 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4064 -0.0347 -0.8971 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7225 0.2347 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8096 0.0255 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4738 -1.0648 -1.5677 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| 3.9796 0.9528 -2.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0655 0.7005 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3465 0.9971 1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0518 0.8897 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4025 1.3538 2.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8963 -0.1581 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6210 -0.8594 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7519 -0.7065 -3.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4584 -0.2495 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0543 0.8005 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2673 1.2808 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5861 1.3981 3.3934 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 | |
| $$$$ | |