[
  {
    "molid": "mol36884",
    "smiles": "NC(=O)c1cc[n+](CCC[n+]2cccc(C=NO)c2)cc1",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=O)c1cc[n+](CCC[n+]2cccc(C=N[O-])c2)cc1",
        "std_free_energy": -3.3991363048553467,
        "relative_population": 0.9958007787631242
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)c1cc[n+](CCC[n+]2cccc(C=NO)c2)cc1",
        "std_free_energy": -6.09706974029541,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14000034332275,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]