[
  {
    "molid": "mol12181",
    "smiles": "Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1ccc([O-])c(N=Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1",
        "std_free_energy": 6.253986358642578,
        "relative_population": 1.0
      },
      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1",
        "std_free_energy": -7.823635578155518,
        "relative_population": 0.9912866243252958
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1ccc(O)c(N=Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1",
        "std_free_energy": -3.8282783031463623,
        "relative_population": 0.5691414080445172
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "Cc1ccc([O-])c(N=Nc2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1",
        "std_free_energy": -3.549867630004883,
        "relative_population": 0.43083201183315034
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.35,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]