[
  {
    "molid": "mol2273",
    "smiles": "Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1",
        "std_free_energy": -4.3044843673706055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1",
        "std_free_energy": -8.518996238708496,
        "relative_population": 0.9792347642733643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]