[
  {
    "molid": "mol20824",
    "smiles": "Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O",
        "std_free_energy": -5.2941131591796875,
        "relative_population": 0.9985130033024022
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(Cl)c1[NH2+]c1ccccc1CC(=O)O",
        "std_free_energy": 9.014015197753906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]