[
  {
    "molid": "mol18221",
    "smiles": "O=C(O)COc1cc2c(c(Cl)c1Cl)C(=O)C(CC1CCCC1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)COc1cc2c(c(Cl)c1Cl)C(=O)[C@@H](CC1CCCC1)C2",
        "std_free_energy": -2.4663665294647217,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])COc1cc2c(c(Cl)c1Cl)C(=O)[C@@H](CC1CCCC1)C2",
        "std_free_energy": -10.460884094238281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]