[
  {
    "molid": "mol36282",
    "smiles": "O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1",
        "std_free_energy": -6.645393371582031,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1C[NH+]=C(c2ccccc2C(F)(F)F)c2ccccc2N1",
        "std_free_energy": 0.2740152180194855,
        "relative_population": 0.9883038404824709
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2[N-]1",
        "std_free_energy": 4.716614246368408,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.2399997711182,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]