[
  {
    "molid": "mol12233",
    "smiles": "O=C(O)COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=C([O-])COc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1",
        "std_free_energy": 4.225577354431152,
        "relative_population": 1.0
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=C([O-])COc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1",
        "std_free_energy": -6.408989906311035,
        "relative_population": 0.7040375161061195
      },
      {
        "id": "-4_7",
        "charge": -4,
        "smiles": "O=C([O-])COc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1",
        "std_free_energy": -5.540969371795654,
        "relative_population": 0.2955420447510362
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]