[
  {
    "molid": "mol36281",
    "smiles": "O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1",
        "std_free_energy": -6.487967491149902,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1C[NH+]=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1",
        "std_free_energy": 1.0237151384353638,
        "relative_population": 0.9884086587077404
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2[N-]1",
        "std_free_energy": 4.863432884216309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9499998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]