[
  {
    "molid": "mol31052",
    "smiles": "O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1OC1C(Br)=C(O)C(Br)=CC12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1O[C@]2(c3ccccc31)c1cc(Br)c(O)c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12",
        "std_free_energy": -1.1391048431396484,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1O[C@]2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12",
        "std_free_energy": -5.651873588562012,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]