[
  {
    "molid": "mol36280",
    "smiles": "O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1",
        "std_free_energy": -6.701386451721191,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1C[NH+]=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1",
        "std_free_energy": 0.338756263256073,
        "relative_population": 0.9784229905089029
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2[N-]1",
        "std_free_energy": 5.006777763366699,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.2600002288818,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.22000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]