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The atomic partial charges developed for the present MD simulations (see Figure 1 for the atomic naming conventions).
| Atom | Partial charge |
|---|---|
| N1 | -0.432 |
| C1M | -0.008 |
| C2 | 0.505 |
| O2 | -0.454 |
| N3 | -0.342 |
| C3M | 0.093 |
| C4 | 0.357 |
| C5 | -0.402 |
| C6 | 0.610 |
| O6 | -0.470 |
| N7 | -0.033 |
| C7M | -0.054 |
| C8 | 0.170 |
| H8 | 0.216 |
| N9 | -0.566 |
| all methyl protons | 0.090 |
