[
  {
    "molid": "mol8453",
    "smiles": "Nc1cc(F)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(F)ccc1C(=O)O",
        "std_free_energy": -4.920831680297852,
        "relative_population": 0.9356951542295215
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cc(F)ccc1C(=O)[O-]",
        "std_free_energy": -2.2431769371032715,
        "relative_population": 0.06430484577047843
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(F)ccc1C(=O)O",
        "std_free_energy": 6.77297830581665,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(F)ccc1C(=O)[O-]",
        "std_free_energy": -9.363277435302734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]