[
  {
    "molid": "mol21763",
    "smiles": "O=C(O)COc1ccccc1I",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)COc1ccccc1I",
        "std_free_energy": -2.986138105392456,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])COc1ccccc1I",
        "std_free_energy": -10.734468460083008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 3.17000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]