[
  {
    "molid": "mol34439",
    "smiles": "CCC(=O)C=C(O)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)C=C(O)CC",
        "std_free_energy": -5.243897438049316,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC(=O)C=C([O-])CC",
        "std_free_energy": -1.438952922821045,
        "relative_population": 0.9893861302650435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8100004196167,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.55751991271973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]