[
  {
    "molid": "mol18493",
    "smiles": "O=C(O)CC(CC(=O)O)n1ccnc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CC(CC(=O)O)n1ccnc1",
        "std_free_energy": -8.862203598022461,
        "relative_population": 0.05435895822025922
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CC(CC(=O)[O-])n1cc[nH+]c1",
        "std_free_energy": -11.718457221984863,
        "relative_population": 0.9456410417797407
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CC(CC(=O)[O-])n1ccnc1",
        "std_free_energy": -9.807821273803711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.37,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]