[
  {
    "molid": "mol35214",
    "smiles": "CCCCCCCCCCOC(=O)CC(NCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]",
        "std_free_energy": -10.761244773864746,
        "relative_population": 0.9996502596259165
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": -0.3999214768409729,
        "relative_population": 0.9733902942341385
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]