[
  {
    "molid": "mol14104",
    "smiles": "CC1(C)CC(=O)C(Br)C(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)CC(=O)C(Br)C(=O)C1",
        "std_free_energy": -2.2930688858032227,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1(C)CC(=O)[C-](Br)C(=O)C1",
        "std_free_energy": -10.45135498046875,
        "relative_population": 0.99999774144261
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]