[
  {
    "molid": "mol12551",
    "smiles": "COCc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCc1ccc(C(=O)O)cc1",
        "std_free_energy": -3.6905570030212402,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -9.410356521606445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1799998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.17999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]