[
  {
    "molid": "mol28135",
    "smiles": "O=[N+]([O-])N/C(=N\\c1ccccc1)NCCNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])N/C(=N\\c1ccccc1)NCCNc1ccccc1",
        "std_free_energy": -5.926092624664307,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])[N-]/C(=N\\c1ccccc1)NCCNc1ccccc1",
        "std_free_energy": -4.519580841064453,
        "relative_population": 0.9992033723395594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]