[
  {
    "molid": "mol31045",
    "smiles": "Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1C",
        "std_free_energy": -3.310004949569702,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1C",
        "std_free_energy": -3.6375553607940674,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]