[
  {
    "molid": "mol14474",
    "smiles": "N#CC(C#N)=NNc1ccccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=NNc1ccccc1[N+](=O)[O-]",
        "std_free_energy": -4.171805381774902,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=N[N-]c1ccccc1[N+](=O)[O-]",
        "std_free_energy": -5.887517929077148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]