[
  {
    "molid": "mol8454",
    "smiles": "Nc1ccc(F)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(F)cc1C(=O)O",
        "std_free_energy": -4.583232879638672,
        "relative_population": 0.6914580879143615
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(F)cc1C(=O)[O-]",
        "std_free_energy": -3.7762880325317383,
        "relative_population": 0.3085419120856386
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(F)cc1C(=O)O",
        "std_free_energy": 5.3085408210754395,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(F)cc1C(=O)[O-]",
        "std_free_energy": -9.540201187133789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]