[
  {
    "molid": "mol2198",
    "smiles": "CC(C)c1cc(O)c(=O)c(Br)cc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(O)c(=O)c(Br)cc1Br",
        "std_free_energy": -3.7162163257598877,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1cc([O-])c(=O)c(Br)cc1Br",
        "std_free_energy": -3.6831369400024414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 6.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]