[
  {
    "molid": "mol2193",
    "smiles": "Nc1ncc(-c2ccc(F)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2ccc(F)cc2)cn1",
        "std_free_energy": -8.375689506530762,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccc(F)cc2)c[nH+]1",
        "std_free_energy": -0.3915288746356964,
        "relative_population": 0.46622665173884714
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(-c2ccc(F)cc2)cn1",
        "std_free_energy": -0.5268282890319824,
        "relative_population": 0.5337733482611529
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]