[
  {
    "molid": "mol1296",
    "smiles": "O=C(O)c1cc[n+]([O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc[n+]([O-])cc1",
        "std_free_energy": -2.9345595836639404,
        "relative_population": 0.9998747220205413
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1cc[n+](O)cc1",
        "std_free_energy": 12.885457992553711,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc[n+]([O-])cc1",
        "std_free_energy": -11.541369438171387,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8599999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.85999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.479999989271164,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]