[
  {
    "molid": "mol7926",
    "smiles": "FC(F)(F)c1ccc2ncncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc2ncncc2c1",
        "std_free_energy": -7.295938491821289,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2nc[nH+]cc2c1",
        "std_free_energy": 3.22457218170166,
        "relative_population": 0.4734301747058786
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2[nH+]cncc2c1",
        "std_free_energy": 3.118192672729492,
        "relative_population": 0.5265698252941213
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]