[
  {
    "molid": "mol37572",
    "smiles": "O=S(=O)(O)c1ccc(O)c(CNCCNCc2cc(S(=O)(=O)O)ccc2O)c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(CNCCNCc2cc(S(=O)(=O)[O-])ccc2[O-])c1",
        "std_free_energy": 13.094078063964844,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(CNCC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2[O-])c1",
        "std_free_energy": 3.407471179962158,
        "relative_population": 0.20881051445078117
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(CNCCNCc2cc(S(=O)(=O)[O-])ccc2O)c1",
        "std_free_energy": 2.0754308700561523,
        "relative_population": 0.7911341281448511
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6999998092651,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]