[
  {
    "molid": "mol6122",
    "smiles": "O=C(O)CN(CCOc1ccccc1)CC(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCOc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -13.432777404785156,
        "relative_population": 0.981633164765902
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCOc1ccccc1)CC(=O)[O-]",
        "std_free_energy": -8.998693466186523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]