[
  {
    "molid": "mol16203",
    "smiles": "Nc1ccc(S(=O)(=O)c2ccc(O)cc2O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)c2ccc(O)cc2O)cc1",
        "std_free_energy": -5.6124587059021,
        "relative_population": 0.9998879237308769
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)c2ccc(O)cc2[O-])cc1",
        "std_free_energy": -2.6684134006500244,
        "relative_population": 0.295979923961187
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)c2ccc([O-])cc2O)cc1",
        "std_free_energy": -3.5349245071411133,
        "relative_population": 0.7040171622518273
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc(S(=O)(=O)c2ccc([O-])cc2[O-])cc1",
        "std_free_energy": 5.5067644119262695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]