[
  {
    "molid": "mol35447",
    "smiles": "CCCOC(=O)CC(NCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCOC(=O)C[C@H]([NH2+]CCO)C(=O)[O-]",
        "std_free_energy": -11.093504905700684,
        "relative_population": 0.9999138002963734
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCOC(=O)C[C@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": -0.7283157110214233,
        "relative_population": 0.9316171359329706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.85999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]