[
  {
    "molid": "mol22993",
    "smiles": "N#Cc1ccc(C(=O)O)cc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(C(=O)O)cc1Br",
        "std_free_energy": -2.4485533237457275,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc(C(=O)[O-])cc1Br",
        "std_free_energy": -10.329338073730469,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]