[
  {
    "molid": "mol37020",
    "smiles": "C[N+](C)(C)c1ccc(C(=NO)C(F)(F)F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[N+](C)(C)c1ccc(C(=N[O-])C(F)(F)F)cc1",
        "std_free_energy": -3.128720760345459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N+](C)(C)c1ccc(C(=NO)C(F)(F)F)cc1",
        "std_free_energy": -5.686596393585205,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]