[
  {
    "molid": "mol9752",
    "smiles": "CCc1c[nH]c(=O)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c[nH]c(=O)[nH]c1=O",
        "std_free_energy": -6.778142929077148,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1c[n-]c(=O)[nH]c1=O",
        "std_free_energy": -1.492735505104065,
        "relative_population": 0.8180315363497501
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCc1c[nH]c(=O)[n-]c1=O",
        "std_free_energy": 0.010331988334655762,
        "relative_population": 0.18196846365024977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]