[
  {
    "molid": "mol16826",
    "smiles": "C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1",
        "std_free_energy": -3.013303279876709,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1CCC[NH+]1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1",
        "std_free_energy": -9.10827350616455,
        "relative_population": 0.9828101890439653
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]