[
  {
    "molid": "mol37047",
    "smiles": "O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1",
        "std_free_energy": -2.776500940322876,
        "relative_population": 0.9515717367801857
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1",
        "std_free_energy": -4.09552526473999,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.23999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]