[
  {
    "molid": "mol20467",
    "smiles": "O=C1OC(C(O)CO)C(OCCCOc2no[n+]([O-])c2-c2ccccc2)=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1O[C@@H]([C@@H](O)CO)C(OCCCOc2no[n+]([O-])c2-c2ccccc2)=C1O",
        "std_free_energy": -3.792024612426758,
        "relative_population": 1.0
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C1O[C@@H]([C@@H](O)CO)C(OCCCOc2no[n+]([O-])c2-c2ccccc2)=C1[O-]",
        "std_free_energy": -3.6044678688049316,
        "relative_population": 0.9993336067431808
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]