[
  {
    "molid": "mol4586",
    "smiles": "O=[N+]([O-])c1cnc2ccncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cnc2ccncc2c1",
        "std_free_energy": -7.665099620819092,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1c[nH+]c2ccncc2c1",
        "std_free_energy": 1.8576279878616333,
        "relative_population": 0.18403769427074665
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cnc2cc[nH+]cc2c1",
        "std_free_energy": 0.3684004247188568,
        "relative_population": 0.8159623057292533
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]