[
  {
    "molid": "mol12906",
    "smiles": "CC1CC(C)C(=O)CC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1C[C@H](C)C(=O)CC1=O",
        "std_free_energy": -4.314484596252441,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H]1C[C@H](C)C(=O)[CH-]C1=O",
        "std_free_energy": -6.797022819519043,
        "relative_population": 0.9993694761975795
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]