[
  {
    "molid": "mol12117",
    "smiles": "O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc([O-])c3ccccc23)c1",
        "std_free_energy": 4.701258659362793,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1",
        "std_free_energy": -6.625527381896973,
        "relative_population": 0.961380801297744
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc(O)c3ccccc23)c1",
        "std_free_energy": -4.532553672790527,
        "relative_population": 0.5872815401568419
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc([O-])c3ccccc23)c1",
        "std_free_energy": -4.179561614990234,
        "relative_population": 0.4126138932545863
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]