[
  {
    "molid": "mol16089",
    "smiles": "Nc1ccc(S(=O)(=O)c2c(O)cc(O)cc2O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)c2c(O)cc(O)cc2O)cc1",
        "std_free_energy": -5.344894886016846,
        "relative_population": 0.9998416693354367
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)c2c(O)cc([O-])cc2O)cc1",
        "std_free_energy": -3.241260290145874,
        "relative_population": 0.5805888990434224
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)c2c([O-])cc(O)cc2O)cc1",
        "std_free_energy": -2.9158120155334473,
        "relative_population": 0.41930335559476223
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc(S(=O)(=O)c2c([O-])cc([O-])cc2O)cc1",
        "std_free_energy": -0.7895878553390503,
        "relative_population": 0.5984136987262451
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Nc1ccc(S(=O)(=O)c2c([O-])cc(O)cc2[O-])cc1",
        "std_free_energy": -0.39047887921333313,
        "relative_population": 0.40148627260524455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]