[
  {
    "molid": "mol35072",
    "smiles": "CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C",
        "std_free_energy": -7.0704803466796875,
        "relative_population": 0.991182525784035
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C",
        "std_free_energy": -2.4738166332244873,
        "relative_population": 0.3534561425028211
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(Br)c1C",
        "std_free_energy": -3.077448606491089,
        "relative_population": 0.6463824680788206
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.40999984741211,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]