[
  {
    "molid": "mol20466",
    "smiles": "O=C1OC(C(O)CO)C(OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1O[C@H]([C@H](O)CO)C(OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=C1O",
        "std_free_energy": -3.5416064262390137,
        "relative_population": 1.0
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C1O[C@H]([C@H](O)CO)C(OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=C1[O-]",
        "std_free_energy": -6.180629730224609,
        "relative_population": 0.9999419859869408
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]