[
  {
    "molid": "mol9779",
    "smiles": "O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])C[N+]([O-])(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.537395477294922,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[N+](O)(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -4.798892498016357,
        "relative_population": 0.7073761272949706
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[N+]([O-])(CC(=O)O)CC(=O)O",
        "std_free_energy": -3.9162180423736572,
        "relative_population": 0.29262387270502943
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[N+](O)(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.59866714477539,
        "relative_population": 0.9936281777712834
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.57,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.89,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]