[
  {
    "molid": "mol4104",
    "smiles": "Nc1ncncc1NC(=O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncncc1NC(=O)C(F)(F)F",
        "std_free_energy": -6.305055618286133,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc[nH+]cc1NC(=O)C(F)(F)F",
        "std_free_energy": 2.7340314388275146,
        "relative_population": 0.8100494937455579
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cncc1NC(=O)C(F)(F)F",
        "std_free_energy": 4.3792195320129395,
        "relative_population": 0.15632032322467204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]