[
  {
    "molid": "mol21188",
    "smiles": "NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1",
        "std_free_energy": -4.688013076782227,
        "relative_population": 0.9999991760241586
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc(C(=O)c2ccc([O-])cc2)cs1",
        "std_free_energy": -3.319864273071289,
        "relative_population": 0.8772047703500054
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1",
        "std_free_energy": -1.3536419868469238,
        "relative_population": 0.12279522964999462
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc(C(=O)c2ccc([O-])cc2)cs1",
        "std_free_energy": 6.425915718078613,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 9.68,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]