[
  {
    "molid": "mol32600",
    "smiles": "O=[N+]([O-])c1ccc(C=Nc2ncccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(C=Nc2ncccn2)cc1",
        "std_free_energy": -7.079633712768555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(C=[NH+]c2ncccn2)cc1",
        "std_free_energy": 0.9874787330627441,
        "relative_population": 0.4071216926602041
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(C=Nc2nccc[nH+]2)cc1",
        "std_free_energy": 0.611601710319519,
        "relative_population": 0.592878307339796
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]