[
  {
    "molid": "mol34945",
    "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O",
        "std_free_energy": -6.8691205978393555,
        "relative_population": 0.9895156439961356
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O",
        "std_free_energy": -3.845914363861084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.13000011444092,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]