[
  {
    "molid": "mol12107",
    "smiles": "O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1",
        "std_free_energy": -5.656800270080566,
        "relative_population": 0.7352462832496067
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1",
        "std_free_energy": -4.63466739654541,
        "relative_population": 0.26456121172164865
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1",
        "std_free_energy": -10.119916915893555,
        "relative_population": 0.9861587877910082
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]