[
  {
    "molid": "mol9572",
    "smiles": "CCC(=O)CC(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)CC(C)=O",
        "std_free_energy": -5.723149299621582,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCC(=O)[CH-]C(C)=O",
        "std_free_energy": 0.8428912162780762,
        "relative_population": 0.9578939145736927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3599997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.35999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]