[
  {
    "molid": "mol37540",
    "smiles": "O=C1C=C/C(=C(/c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1Br",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1C=C/C(=C(/c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1Br",
        "std_free_energy": -7.844604969024658,
        "relative_population": 0.9994147844928745
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C=C/C(=C(/c2ccc([O-])cc2)c2ccccc2S(=O)(=O)[O-])C=C1Br",
        "std_free_energy": -2.7365176677703857,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.94999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]