[
  {
    "molid": "mol16055",
    "smiles": "CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl",
        "std_free_energy": -7.788582801818848,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)[N-]c2cnc([C@H](O)CO)cn2)cc1Cl",
        "std_free_energy": 1.0183355808258057,
        "relative_population": 0.902072481608903
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CS(=O)(=O)c1ccc([C-](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl",
        "std_free_energy": 3.7139551639556885,
        "relative_population": 0.06089038559534984
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]