[
  {
    "molid": "mol20829",
    "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br",
        "std_free_energy": -5.066762447357178,
        "relative_population": 0.9998105727380358
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Br",
        "std_free_energy": -10.067611694335938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]