[
  {
    "molid": "mol18810",
    "smiles": "Cc1ccc2cccc(OS(=O)(=O)CCCNC(=O)[C@@H](N)CC(C)C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2cccc(OS(=O)(=O)CCCNC(=O)[C@@H](N)CC(C)C)c2n1",
        "std_free_energy": -5.3376336097717285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2cccc(OS(=O)(=O)CCC[N-]C(=O)[C@@H](N)CC(C)C)c2n1",
        "std_free_energy": 9.446808815002441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]