[
  {
    "molid": "mol35324",
    "smiles": "CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc(O)c(Br)c1C",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc(O)c(Br)c1C",
        "std_free_energy": -7.277286529541016,
        "relative_population": 0.9775272199461322
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc(O)c(Br)c1C",
        "std_free_energy": -2.8708455562591553,
        "relative_population": 0.3231892031029877
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc([O-])c(Br)c1C",
        "std_free_energy": -3.6087443828582764,
        "relative_population": 0.675961922265796
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]