[
  {
    "molid": "mol12290",
    "smiles": "O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1",
    "microspecies": [
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2[O-])cc1",
        "std_free_energy": -6.1633806228637695,
        "relative_population": 0.5221636022516432
      },
      {
        "id": "-4_9",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2O)cc1",
        "std_free_energy": -6.073592185974121,
        "relative_population": 0.4773225730780646
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2O)cc1",
        "std_free_energy": -9.881190299987793,
        "relative_population": 0.9235203227556338
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]