[
  {
    "molid": "mol12444",
    "smiles": "CC(C)C(=O)CC=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C(=O)CC=O",
        "std_free_energy": -4.068758487701416,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)C(=O)[CH-]C=O",
        "std_free_energy": -3.959057569503784,
        "relative_population": 0.9995054019513067
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6799998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.67999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]