[
  {
    "molid": "mol37504",
    "smiles": "O=S(=O)(O)c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12",
        "std_free_energy": -7.554438591003418,
        "relative_population": 0.9859787367316585
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12",
        "std_free_energy": -2.6224827766418457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.19999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]