[
  {
    "molid": "mol37930",
    "smiles": "Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\\Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2",
    "microspecies": [
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2",
        "std_free_energy": -2.8082778453826904,
        "relative_population": 0.9002474512213903
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2",
        "std_free_energy": -0.6005107164382935,
        "relative_population": 0.09897848887071578
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2",
        "std_free_energy": -10.214266777038574,
        "relative_population": 0.9963825045475142
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6999998092651,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]