[
  {
    "molid": "mol37931",
    "smiles": "Nc1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1",
    "microspecies": [
      {
        "id": "-4_18",
        "charge": -4,
        "smiles": "Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1",
        "std_free_energy": -2.016434907913208,
        "relative_population": 0.5735465859351789
      },
      {
        "id": "-4_20",
        "charge": -4,
        "smiles": "Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1",
        "std_free_energy": -1.7070218324661255,
        "relative_population": 0.4209129693794009
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1",
        "std_free_energy": -9.656227111816406,
        "relative_population": 0.9957979901350613
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3500003814697,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]