[
  {
    "molid": "mol37888",
    "smiles": "CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "-3_26",
        "charge": -3,
        "smiles": "CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -11.15660285949707,
        "relative_population": 0.9964747908939587
      },
      {
        "id": "-2_11",
        "charge": -2,
        "smiles": "CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)O)nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": -9.970277786254883,
        "relative_population": 0.9927398120937949
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]