[
  {
    "molid": "mol38104",
    "smiles": "O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCOCC1",
        "std_free_energy": -7.520055770874023,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1C[NH+]1CCOCC1",
        "std_free_energy": -4.8716020584106445,
        "relative_population": 0.9903489510062108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]