[
  {
    "molid": "mol37032",
    "smiles": "NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=N[O-])c2)c1",
        "std_free_energy": -3.057985544204712,
        "relative_population": 0.9633325125590175
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1",
        "std_free_energy": -4.876482009887695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.02999973297119,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]