[
  {
    "molid": "mol21044",
    "smiles": "O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21",
        "std_free_energy": -4.744437217712402,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@H]1C[C@H](C[NH+]2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21",
        "std_free_energy": -8.134472846984863,
        "relative_population": 0.9532093260002666
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]