[
  {
    "molid": "mol8452",
    "smiles": "Nc1ccc(Cl)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(Cl)cc1C(=O)[O-]",
        "std_free_energy": -2.9289448261260986,
        "relative_population": 0.1544244713832746
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(Cl)cc1C(=O)O",
        "std_free_energy": -4.6292572021484375,
        "relative_population": 0.8455755286167254
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(Cl)cc1C(=O)O",
        "std_free_energy": 6.846314430236816,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(Cl)cc1C(=O)[O-]",
        "std_free_energy": -9.710222244262695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]