[
  {
    "molid": "mol20835",
    "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl",
        "std_free_energy": -4.820562839508057,
        "relative_population": 0.9975237562629526
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cc(O)cc1Cl",
        "std_free_energy": 9.174100875854492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]