[
  {
    "molid": "mol8451",
    "smiles": "Nc1cc(Cl)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Cl)ccc1C(=O)O",
        "std_free_energy": -4.70443868637085,
        "relative_population": 0.8808132229442511
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cc(Cl)ccc1C(=O)[O-]",
        "std_free_energy": -2.704284906387329,
        "relative_population": 0.11918677705574883
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(Cl)ccc1C(=O)O",
        "std_free_energy": 6.247042655944824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(Cl)ccc1C(=O)[O-]",
        "std_free_energy": -9.496931076049805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]