[
  {
    "molid": "mol37221",
    "smiles": "O=C(O)CC(NCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[C@H]([NH2+]CCO)C(=O)[O-]",
        "std_free_energy": -7.866406440734863,
        "relative_population": 0.9105337125365651
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[C@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": -5.540484428405762,
        "relative_population": 0.08895306868921996
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)C[C@H](NCCO)C(O)=[OH+]",
        "std_free_energy": 5.306336879730225,
        "relative_population": 0.06578961844514218
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)C[C@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": 2.745171308517456,
        "relative_population": 0.8520350144067577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.07999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]