[
  {
    "molid": "mol12120",
    "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 4.757015228271484,
        "relative_population": 1.0
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[O-])c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.001384258270264,
        "relative_population": 0.45638758912600963
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3O)c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.175815105438232,
        "relative_population": 0.5433606455814978
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -11.457877159118652,
        "relative_population": 0.9944385456310267
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.62,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]