[
  {
    "molid": "mol36706",
    "smiles": "O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1",
        "std_free_energy": -4.465146064758301,
        "relative_population": 0.9999304122901667
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1",
        "std_free_energy": -9.221573829650879,
        "relative_population": 0.9936013706644893
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6100001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]