[
  {
    "molid": "mol4983",
    "smiles": "Nc1c2ccccc2nc2ccc(O)cc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1c2ccccc2nc2ccc([O-])cc12",
        "std_free_energy": -4.388759613037109,
        "relative_population": 0.05515527761122928
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1c2ccccc2[nH+]c2ccc([O-])cc12",
        "std_free_energy": -7.203742980957031,
        "relative_population": 0.9207014310699473
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2ccc(O)cc12",
        "std_free_energy": -9.573751449584961,
        "relative_population": 0.6363367820099671
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2ccc(O)cc12",
        "std_free_energy": -9.014251708984375,
        "relative_population": 0.36366321799000706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.405,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]