[
  {
    "molid": "mol31055",
    "smiles": "CC1=C(Br)C(O)C(Br)=CC1C1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(Br)[C@@H](O)C(Br)=C[C@H]1[C@@]1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21",
        "std_free_energy": -1.9265743494033813,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C(Br)[C@@H](O)C(Br)=C[C@H]1[C@@]1(c2cc(Br)c([O-])c(Br)c2C)OS(=O)(=O)c2ccccc21",
        "std_free_energy": -5.545678615570068,
        "relative_population": 0.998334298308903
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]