[
  {
    "molid": "mol2852",
    "smiles": "COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1",
        "std_free_energy": -3.9454524517059326,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C#CC(C)(C)[NH3+])cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1",
        "std_free_energy": -8.502312660217285,
        "relative_population": 0.9752272424398958
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]