[
  {
    "molid": "mol37230",
    "smiles": "Cn1ccc2c(S(=O)(=O)O)cc(Br)c(O)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc2c(S(=O)(=O)O)cc(Br)c(O)c21",
        "std_free_energy": 1.0296456813812256,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c21",
        "std_free_energy": -5.9692463874816895,
        "relative_population": 0.8845389240344831
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c21",
        "std_free_energy": -3.9331133365631104,
        "relative_population": 0.11546107596551694
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c21",
        "std_free_energy": -4.700453758239746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.96000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]