[
  {
    "molid": "mol16301",
    "smiles": "CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2",
        "std_free_energy": -5.643420219421387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2",
        "std_free_energy": -7.27207088470459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]