[
  {
    "molid": "mol37044",
    "smiles": "O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCC2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)NC2CCCC2)c1",
        "std_free_energy": -2.9084243774414062,
        "relative_population": 0.9544186391076666
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCC2)c1",
        "std_free_energy": -5.001455783843994,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]