[
  {
    "molid": "mol12136",
    "smiles": "O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": 0.2520785629749298,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": -7.790411472320557,
        "relative_population": 0.3004863428528078
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": -8.632031440734863,
        "relative_population": 0.6971651127295291
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1",
        "std_free_energy": -6.796847343444824,
        "relative_population": 0.05324780587641205
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": -9.484054565429688,
        "relative_population": 0.7822417386838948
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": -7.547385215759277,
        "relative_population": 0.11278625421656609
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.77,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.62,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]