Table.1.
Positions of the representative conformation and its free energy value obtained from the FEL in Figure 2a.
| ID | (PC1, PC2) | WAT | DMSO | ACN | MeOH | CHCl3 | CHX | HEX |
|---|---|---|---|---|---|---|---|---|
| 1 | (1.40, 0.00) | 1.00 | 0.71 | 0.00 | 0.75 | 0.00 | 0.00 | 0.00 |
| 2 | (0.65, −1.05) | 2.41 | 1.35 | 3.91 | 3.25 | 5.41 | np | 5.79 |
| 3 | (0.65, −1.35) | 3.87 | 1.98 | Np | np | np | np | np |
| 4 | (0.15, −1.15) | np | np | Np | np | np | np | np |
| 5 | (0.95, −0.20) | 2.22 | 2.92 | 3.62 | 2.61 | 4.36 | 5.50 | 5.63 |
| 6 | (0.95, −0.35) | 1.92 | 2.41 | 2.87 | 2.82 | 4.28 | 5.43 | 5.72 |
| 7 | (−0.20, 0.65) | 2.64 | 4.09 | 4.34 | 6.02 | 3.98 | 3.67 | 4.53 |
| A | (1.40, 0.00) | 1.00 | 0.71 | 0.00 | 0.75 | 0.00 | 0.00 | 0.00 |
| B | (0.75, −1.30) | 2.37 | 1.21 | 3.91 | 3.25 | 5.41 | np | 5.79 |
| C | (−0.35, 1.00) | 2.90 | 4.47 | 1.73 | np | 0.81 | 0.91 | 1.14 |
| D | (0.05, −0.60) | 0.00 | 0.00 | 0.84 | 0.00 | 1.49 | 2.64 | 3.03 |
| E | (−1.15, −0.05) | 1.92 | 2.13 | 2.52 | 2.83 | 3.47 | 3.51 | 3.85 |
| F | (−0.65, 0.85) | 3.89 | 1.90 | 2.88 | 3.47 | 3.14 | 2.93 | 3.42 |
Unit in kcal/mol. np: no population or higher than 10.0 kcal/mol. For the detailed positions and their values, see Table S3 in the Supporting Information.