[
  {
    "molid": "mol12312",
    "smiles": "O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O",
    "microspecies": [
      {
        "id": "-6_1",
        "charge": -6,
        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-]",
        "std_free_energy": 3.26169490814209,
        "relative_population": 1.0
      },
      {
        "id": "-5_3",
        "charge": -5,
        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1O",
        "std_free_energy": -6.384033679962158,
        "relative_population": 0.4451542872091107
      },
      {
        "id": "-5_9",
        "charge": -5,
        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c(O)c2c1[O-]",
        "std_free_energy": -6.603285789489746,
        "relative_population": 0.5542817017540507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.45,
        "charge_state_pre": -5,
        "charge_state_post": -6,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]