[
  {
    "molid": "mol31057",
    "smiles": "Cc1cc(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([C@]2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br",
        "std_free_energy": -1.5000925064086914,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([C@]2(c3cc(Br)c([O-])c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br",
        "std_free_energy": -5.5828447341918945,
        "relative_population": 0.6567921041042885
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc([C@]2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c([O-])c1Br",
        "std_free_energy": -4.933813571929932,
        "relative_population": 0.34320789589571155
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]