[
  {
    "molid": "mol36995",
    "smiles": "CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=N[O-])c2)c1",
        "std_free_energy": -3.4515302181243896,
        "relative_population": 0.9465075821447088
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1",
        "std_free_energy": -5.04008674621582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.07999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]