[
  {
    "molid": "mol16999",
    "smiles": "COc1ccc(NC(=O)C2CN(C)C(=O)C2=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=O)cc1",
        "std_free_energy": -6.318692684173584,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=[OH+])cc1",
        "std_free_energy": 6.833491802215576,
        "relative_population": 0.6730707620515904
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)[C@@H]2CN(C)C(=[OH+])C2=O)cc1",
        "std_free_energy": 7.6084771156311035,
        "relative_population": 0.3100907990982956
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]