[
  {
    "molid": "mol4551",
    "smiles": "Nc1nc2ccccc2o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2ccccc2o1",
        "std_free_energy": -6.997560977935791,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc2ccccc2o1",
        "std_free_energy": -0.014159254729747772,
        "relative_population": 0.4624908778123808
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c2ccccc2o1",
        "std_free_energy": -0.1644781529903412,
        "relative_population": 0.5375091221876193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]