[
  {
    "molid": "mol11083",
    "smiles": "O=C(O)C12CCC(Br)(CC1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@]12CC[C@](Br)(CC1)CC2",
        "std_free_energy": -4.20186185836792,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@]12CC[C@](Br)(CC1)CC2",
        "std_free_energy": -8.516010284423828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.619,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.07999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]