[
  {
    "molid": "mol9983",
    "smiles": "CC(=O)C1CCCC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@H]1CCCC1=O",
        "std_free_energy": -3.58154034614563,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[C@H]1CC[CH-]C1=O",
        "std_free_energy": 0.09530061483383179,
        "relative_population": 0.40322214119886607
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)[C-]1CCCC1=O",
        "std_free_energy": -0.29570135474205017,
        "relative_population": 0.5961483816104598
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8200002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]