[
  {
    "molid": "mol16005",
    "smiles": "O=C1CCC(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CCC(=O)C1",
        "std_free_energy": -2.856456995010376,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[CH-]C(=O)CC1",
        "std_free_energy": -7.564476490020752,
        "relative_population": 0.9957497843363879
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]