| 6e13_ligand | |
| RDKit 3D | |
| 37 37 0 0 0 0 0 0 0 0999 V2000 | |
| -4.6408 0.2113 -2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4091 -0.3406 -1.5185 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -2.1202 0.3408 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9099 -0.1597 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6656 0.2758 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4348 -0.1924 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4026 0.7154 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9711 1.6767 1.6341 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 4.2851 1.0698 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2731 -1.1365 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0290 -1.5730 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0394 -1.0836 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3285 -1.8462 -1.7369 N 0 0 0 0 0 4 0 0 0 0 0 0 | |
| 3.2661 3.0450 2.2394 N 0 0 0 0 0 4 0 0 0 0 0 0 | |
| -5.3688 -0.7628 -2.6692 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| -4.7372 1.4488 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2179 -0.0730 0.5590 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| 5.2397 1.8929 1.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3424 -1.6999 0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8315 -2.5160 -1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5944 0.4775 2.5014 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5921 -0.2114 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1879 1.4268 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9718 0.1988 -3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3457 1.0006 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5448 1.1203 3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8907 -0.2611 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3105 1.8734 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1792 -1.4319 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3178 -2.0567 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0695 -2.3803 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7709 -2.0899 -2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7495 3.8065 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2793 3.1542 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2430 3.0830 3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1536 -1.1826 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5067 -2.7350 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2 1 1 0 | |
| 1 15 1 0 | |
| 1 16 2 0 | |
| 3 2 1 0 | |
| 2 13 1 0 | |
| 4 3 1 0 | |
| 5 4 2 0 | |
| 4 12 1 0 | |
| 6 5 1 0 | |
| 6 10 2 0 | |
| 21 6 1 0 | |
| 7 8 1 0 | |
| 7 21 1 0 | |
| 8 9 1 0 | |
| 8 14 1 0 | |
| 9 17 1 0 | |
| 9 18 2 0 | |
| 10 11 1 0 | |
| 10 19 1 0 | |
| 11 12 2 0 | |
| 11 20 1 0 | |
| 2 22 1 1 | |
| 3 23 1 0 | |
| 3 24 1 0 | |
| 5 25 1 0 | |
| 7 26 1 0 | |
| 7 27 1 0 | |
| 8 28 1 6 | |
| 12 29 1 0 | |
| 13 30 1 0 | |
| 13 31 1 0 | |
| 13 32 1 0 | |
| 14 33 1 0 | |
| 14 34 1 0 | |
| 14 35 1 0 | |
| 19 36 1 0 | |
| 20 37 1 0 | |
| M CHG 4 13 1 14 1 15 -1 17 -1 | |
| M END | |
| > <_TriposChargeType> (1) | |
| GAST_HUCK | |
| $$$$ | |