[
  {
    "molid": "mol35363",
    "smiles": "CCCCCCCCOC(=O)CC(NCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]",
        "std_free_energy": -10.819549560546875,
        "relative_population": 0.999552515686359
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": -1.225890874862671,
        "relative_population": 0.9743576938598532
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]