[
  {
    "molid": "mol38604",
    "smiles": "O=C(O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1",
        "std_free_energy": -11.408622741699219,
        "relative_population": 0.9999641020296419
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1",
        "std_free_energy": -3.192248582839966,
        "relative_population": 0.9955287235164164
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]