[
  {
    "molid": "mol1993",
    "smiles": "C/C(=N\\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=N\\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O",
        "std_free_energy": -4.677530288696289,
        "relative_population": 0.5097278128894491
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/C(=N\\NC(=O)Nc1cc(F)cc(F)c1)c1[nH+]cccc1C(=O)[O-]",
        "std_free_energy": -4.63123083114624,
        "relative_population": 0.48666569306597407
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C(=[NH+]\\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O",
        "std_free_energy": 7.686840534210205,
        "relative_population": 0.14399841411749983
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C/C(=N\\NC(=O)Nc1cc(F)cc(F)c1)c1[nH+]cccc1C(=O)O",
        "std_free_energy": 5.904661655426025,
        "relative_population": 0.8557524712523872
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]