[
  {
    "molid": "mol31014",
    "smiles": "CC1=CC(C(c2ccccc2)c2cc(C)c(O)c(Br)c2)C=C(Br)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C[C@@H]([C@@H](c2ccccc2)c2cc(C)c(O)c(Br)c2)C=C(Br)C1=O",
        "std_free_energy": -4.37592887878418,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C[C@@H]([C@@H](c2ccccc2)c2cc(C)c([O-])c(Br)c2)C=C(Br)C1=O",
        "std_free_energy": -2.7290821075439453,
        "relative_population": 0.942313022900116
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc([C@H](c2ccccc2)[c-]2cc(C)c(=O)c(Br)c2)cc(Br)c1O",
        "std_free_energy": 0.06422396004199982,
        "relative_population": 0.05768697709988401
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]