Molecule name | Vina scores | Cavity size | Center | Size | ||||
---|---|---|---|---|---|---|---|---|
 |  |  | x | y | z | x | y | z |
OIN |  − 7.8 | 1837 | 5 | 23 | 29 | 21 | 21 | 27 |
Kukoamine A | − 12.3 | 1598 | 31 | 24 | 30 | 36 | 36 | 36 |
Linarin |  − 11.3 | 1598 | 31 | 24 | 30 | 24 | 24 | 24 |
Aurantiamide acetate |  − 10.1 | 1598 | 31 | 24 | 30 | 29 | 23 | 23 |
Acacetin |  − 10 | 1598 | 31 | 24 | 30 | 29 | 21 | 21 |
Apigenin |  − 9.8 | 1598 | 31 | 24 | 30 | 29 | 21 | 21 |
Kulactone |  − 8.9 | 1484 | 26 | 3 | 51 | 24 | 24 | 24 |
Emodin |  − 8.9 | 1598 | 31 | 24 | 30 | 29 | 19 | 19 |
Scopolin |  − 8.6 | 1598 | 31 | 24 | 30 | 29 | 21 | 21 |
Physcion |  − 8.6 | 1598 | 31 | 24 | 30 | 29 | 20 | 20 |
Stigmasterol |  − 8.5 | 1484 | 26 | 3 | 51 | 25 | 25 | 25 |
Lyciumin A |  − 8.4 | 1484 | 26 | 3 | 51 | 28 | 28 | 28 |
Hederagenin |  − 8.2 | 1484 | 26 | 3 | 51 | 25 | 25 | 25 |
Alexandrin |  − 7.9 | 1837 | 5 | 23 | 29 | 29 | 29 | 29 |
Atropine |  − 7.8 | 1837 | 5 | 23 | 29 | 21 | 21 | 27 |
Sugiol |  − 7.7 | 1484 | 26 | 3 | 51 | 26 | 29 | 20 |
Beta-sitosterol |  − 7.7 | 1484 | 26 | 3 | 51 | 23 | 29 | 23 |
Campesterol |  − 7.7 | 1484 | 26 | 3 | 51 | 24 | 24 | 24 |
Linoleyl acetate |  − 7 | 1598 | 31 | 24 | 30 | 29 | 29 | 29 |
HEPTACOSANE |  − 7 | 1598 | 31 | 24 | 30 | 31 | 31 | 31 |
CLR |  − 6.7 | 1598 | 31 | 24 | 30 | 36 | 36 | 36 |
Tricosane |  − 6.4 | 1598 | 31 | 24 | 30 | 28 | 28 | 28 |