[
  {
    "molid": "mol35857",
    "smiles": "CCOC(=O)CC(NCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]",
        "std_free_energy": -11.327406883239746,
        "relative_population": 0.9999121053904599
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C[C@@H](NCCO)C(O)=[OH+]",
        "std_free_energy": 1.7432081699371338,
        "relative_population": 0.060639155246344806
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": -0.9204378724098206,
        "relative_population": 0.870081471746591
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.83999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]