[
  {
    "molid": "mol3003",
    "smiles": "O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1",
        "std_free_energy": -4.954100608825684,
        "relative_population": 0.9935822843309916
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1",
        "std_free_energy": -9.76821231842041,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]