[
  {
    "molid": "mol18808",
    "smiles": "CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(C(F)(F)F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(C(F)(F)F)cc1",
        "std_free_energy": -4.74080753326416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)NCCCS(=O)(=O)Oc1ccc(C(F)(F)F)cc1",
        "std_free_energy": -7.357470512390137,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]