| Minima for acetylcholine in water by AM1/COSMO | ||||||||
|---|---|---|---|---|---|---|---|---|
| A | D | E | δHf | μ | F | % | Cont. δHf | Cont. μ |
| g- | a | s | 5.35 | 10.85 | 0.37 | 36.80 | 1.97 | 3.99 |
| g- | g- | s | 5.5 | 9.38 | 0.29 | 28.57 | 1.57 | 2.68 |
| g+ | g+ | s | 5.72 | 9.44 | 0.20 | 19.70 | 1.13 | 1.86 |
| g+ | a | s | 6.44 | 8.66 | 0.06 | 5.84 | 0.38 | 0.51 |
| a | g+ | s | 6.62 | 9.24 | 0.04 | 4.31 | 0.29 | 0.40 |
| g+ | a | a | 7.3 | 12.6 | 0.01 | 1.37 | 0.10 | 0.17 |
| g- | a | a | 7.32 | 12.63 | 0.01 | 1.32 | 0.10 | 0.17 |
| g- | a | a | 7.36 | 12.58 | 0.01 | 1.23 | 0.09 | 0.16 |
| g+ | g+ | a | 7.95 | 12.72 | 0.00 | 0.46 | 0.04 | 0.06 |
| g- | g- | a | 8.02 | 12.72 | 0.00 | 0.41 | 0.03 | 0.05 |
| 5.68 | 10.04 |