[
  {
    "molid": "mol12159",
    "smiles": "O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -2.406191349029541,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CC(CC(=O)O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.79056167602539,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CC(CC(=O)[O-])(c1ccccc1)c1ccccc1",
        "std_free_energy": -10.25048828125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.81,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]