| 6e3o_ligand | |
| RDKit 3D | |
| 31 32 0 0 0 0 0 0 0 0999 V2000 | |
| 2.9183 2.2071 -1.4647 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| 3.4074 1.3832 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6113 1.3100 -0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5009 0.3007 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2168 0.5130 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2100 -0.9653 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| 4.1051 -0.7180 1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2389 -2.0663 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5761 -3.2306 0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8143 -1.7186 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4166 -0.4849 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0297 -0.1860 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5826 -0.1014 1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9399 0.1627 2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7649 0.3516 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2320 0.2816 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8655 0.0129 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3471 -0.0198 -1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0770 1.3752 -2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7906 -1.3262 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6698 0.0238 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1469 -2.4928 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9435 -0.2263 2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3455 0.2319 3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8203 0.5673 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8859 0.4492 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4436 -0.6337 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0885 -0.5202 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9912 1.9781 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6933 1.3117 -3.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3394 1.9098 -1.8599 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 11 1 0 | |
| 6 7 1 0 | |
| 6 8 1 0 | |
| 8 9 2 0 | |
| 8 10 1 0 | |
| 10 11 2 0 | |
| 11 12 1 0 | |
| 12 13 2 0 | |
| 12 17 1 0 | |
| 13 14 1 0 | |
| 14 15 2 0 | |
| 15 16 1 0 | |
| 16 17 2 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 6 20 1 6 | |
| 7 21 1 0 | |
| 10 22 1 0 | |
| 13 23 1 0 | |
| 14 24 1 0 | |
| 15 25 1 0 | |
| 16 26 1 0 | |
| 18 27 1 0 | |
| 18 28 1 0 | |
| 19 29 1 0 | |
| 19 30 1 0 | |
| 19 31 1 0 | |
| M CHG 1 1 -1 | |
| M END | |
| > <_TriposChargeType> (1) | |
| GAST_HUCK | |
| $$$$ | |