[
  {
    "molid": "mol17381",
    "smiles": "O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])C1C[NH+](Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1",
        "std_free_energy": -10.384832382202148,
        "relative_population": 0.9967634978512656
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C1C[NH+](Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1",
        "std_free_energy": -2.965834379196167,
        "relative_population": 0.9627176051729578
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]