[
  {
    "molid": "mol12109",
    "smiles": "O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1",
        "std_free_energy": 2.6621484756469727,
        "relative_population": 1.0
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1",
        "std_free_energy": -6.4892578125,
        "relative_population": 0.5883018966511234
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1",
        "std_free_energy": -6.130521774291992,
        "relative_population": 0.4109634197975132
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1",
        "std_free_energy": -10.478548049926758,
        "relative_population": 0.9702445506506001
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.95,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.59,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]