[
  {
    "molid": "mol12266",
    "smiles": "O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])c(Oc3ccc(S(=O)(=O)[O-])cc3)c([O-])c21",
        "std_free_energy": -5.075337886810303,
        "relative_population": 0.4621827608506463
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C1c2ccccc2C(=O)c2c(O)c(Oc3ccc(S(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])c([O-])c21",
        "std_free_energy": -5.224889278411865,
        "relative_population": 0.5367389183511417
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])c(Oc3ccc(S(=O)(=O)[O-])cc3)c(O)c21",
        "std_free_energy": -10.158323287963867,
        "relative_population": 0.9874301297647536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]