[
  {
    "molid": "mol34069",
    "smiles": "O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1",
        "std_free_energy": -8.79096794128418,
        "relative_population": 0.0744235057149146
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(-c2nc(-c3ccccn3)nnc2-c2ccc(S(=O)(=O)O)cc2)cc1",
        "std_free_energy": -11.309539794921875,
        "relative_population": 0.9236596712230222
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1",
        "std_free_energy": -12.82136344909668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.26999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]