[
  {
    "molid": "mol19821",
    "smiles": "O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F",
        "std_free_energy": -6.602351188659668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1ccc(Cl)cn1)[C@H]1C[NH+](CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F",
        "std_free_energy": -5.390750408172607,
        "relative_population": 0.9825445944795397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]