[
  {
    "molid": "mol10612",
    "smiles": "CC(=O)c1ccc(CC(=O)O)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(CC(=O)O)s1",
        "std_free_energy": -3.0809361934661865,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1ccc(CC(=O)[O-])s1",
        "std_free_energy": -9.473310470581055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]