[
  {
    "molid": "mol16335",
    "smiles": "C/C(=N\\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)Nc1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=N\\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)Nc1ccc(F)cc1",
        "std_free_energy": -4.869955062866211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C(Nc1ccc(F)cc1)=[NH+]\\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2",
        "std_free_energy": -7.109040260314941,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]