[
  {
    "molid": "mol17001",
    "smiles": "CN1CC(C(=O)Nc2ccc(F)cc2)C(=O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C(=O)C1=O",
        "std_free_energy": -6.023149490356445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C(=O)C1=[OH+]",
        "std_free_energy": 8.753459930419922,
        "relative_population": 0.37704390626636675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C[C@@H](C(=[OH+])Nc2ccc(F)cc2)C(=O)C1=O",
        "std_free_energy": 9.743400573730469,
        "relative_population": 0.14010904322263867
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C(=[OH+])C1=O",
        "std_free_energy": 8.506121635437012,
        "relative_population": 0.4828470505109946
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]