[
  {
    "molid": "mol35407",
    "smiles": "CCCCOC(=O)CC(NCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]",
        "std_free_energy": -11.25921630859375,
        "relative_population": 0.9998771925767176
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": -0.8476854562759399,
        "relative_population": 0.9256481973484505
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]