[
  {
    "molid": "mol36711",
    "smiles": "O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1",
    "microspecies": [
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1",
        "std_free_energy": -10.986257553100586,
        "relative_population": 0.9473709295538869
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1",
        "std_free_energy": -7.982338905334473,
        "relative_population": 0.08254346100274948
      },
      {
        "id": "-2_19",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1",
        "std_free_energy": -10.242183685302734,
        "relative_population": 0.7908985740927591
      },
      {
        "id": "-2_20",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1",
        "std_free_energy": -7.947155475616455,
        "relative_population": 0.07968979420369868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59999990463257,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]