[
  {
    "molid": "mol34515",
    "smiles": "O=[N+]([O-])c1ccc(C=NN=C(Br)N2CCOCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(C=NN=C(Br)N2CCOCC2)cc1",
        "std_free_energy": -6.36954402923584,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(C=N[NH+]=C(Br)N2CCOCC2)cc1",
        "std_free_energy": 3.8019120693206787,
        "relative_population": 0.4752780490504503
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(C=[NH+]N=C(Br)N2CCOCC2)cc1",
        "std_free_energy": 3.7029435634613037,
        "relative_population": 0.5247219509495497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]