[
  {
    "molid": "mol12106",
    "smiles": "O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-]",
        "std_free_energy": 3.6652989387512207,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-]",
        "std_free_energy": -5.890669822692871,
        "relative_population": 0.704949277584813
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O",
        "std_free_energy": -5.01879358291626,
        "relative_population": 0.2947859836085036
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.96,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]