[
  {
    "molid": "mol4421",
    "smiles": "Cc1cc(C)c2cccc(O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c2cccc([O-])c2[nH+]1",
        "std_free_energy": -3.5225377082824707,
        "relative_population": 0.16733902514866653
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(C)c2cccc(O)c2n1",
        "std_free_energy": -5.127142429351807,
        "relative_population": 0.8326609748513334
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c2cccc(O)c2[nH+]1",
        "std_free_energy": -4.505683898925781,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C)c2cccc([O-])c2n1",
        "std_free_energy": 4.020872116088867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]