[
  {
    "molid": "mol34054",
    "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1",
    "microspecies": [
      {
        "id": "-4_8",
        "charge": -4,
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc([O-])cc2O[C@@H]1c1cc(=O)c(O)c2c([O-])c(O)cc([C@H]3Oc4cc(O)cc([O-])c4C[C@H]3O)c2c1)c1cc([O-])c(O)c(O)c1",
        "std_free_energy": 3.371189594268799,
        "relative_population": 0.10605097123897617
      },
      {
        "id": "-4_9",
        "charge": -4,
        "smiles": "O=C(O[C@@H]1Cc2c([O-])cc([O-])cc2O[C@@H]1c1cc(=O)c([O-])c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c([O-])c(O)c1",
        "std_free_energy": 4.069570541381836,
        "relative_population": 0.052748687586379746
      },
      {
        "id": "-4_15",
        "charge": -4,
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c([O-])c([O-])cc([C@H]3Oc4cc(O)cc([O-])c4C[C@H]3O)c2c1)c1cc(O)c([O-])c(O)c1",
        "std_free_energy": 3.6666040420532227,
        "relative_population": 0.07892558065747828
      },
      {
        "id": "-4_24",
        "charge": -4,
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc([O-])cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c([O-])cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc([O-])c(O)c([O-])c1",
        "std_free_energy": 4.0053629875183105,
        "relative_population": 0.05624664787813249
      },
      {
        "id": "-4_28",
        "charge": -4,
        "smiles": "O=C(O[C@@H]1Cc2c([O-])cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c([O-])c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc([O-])c([O-])c(O)c1",
        "std_free_energy": 4.030050277709961,
        "relative_population": 0.054875070483917945
      },
      {
        "id": "-4_29",
        "charge": -4,
        "smiles": "O=C(O[C@@H]1Cc2c([O-])cc([O-])cc2O[C@@H]1c1cc(=O)c([O-])c2c([O-])c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1",
        "std_free_energy": 3.0915863513946533,
        "relative_population": 0.14026354007326972
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C(O[C@@H]1Cc2c([O-])cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc([O-])cc(O)c4C[C@H]3O)c2c1)c1cc(O)c([O-])c(O)c1",
        "std_free_energy": 3.576251268386841,
        "relative_population": 0.05334982855766711
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c([O-])c(O)cc([C@H]3Oc4cc(O)cc([O-])c4C[C@H]3O)c2c1)c1cc([O-])c(O)c(O)c1",
        "std_free_energy": 3.4611825942993164,
        "relative_population": 0.05985586596370081
      },
      {
        "id": "-3_14",
        "charge": -3,
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc([O-])c4C[C@H]3O)c2c1)c1cc([O-])c(O)c([O-])c1",
        "std_free_energy": 3.4163718223571777,
        "relative_population": 0.06259905675823767
      },
      {
        "id": "-3_20",
        "charge": -3,
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c([O-])cc([C@H]3Oc4cc([O-])cc(O)c4C[C@H]3O)c2c1)c1cc(O)c([O-])c(O)c1",
        "std_free_energy": 3.466594934463501,
        "relative_population": 0.05953278076846172
      },
      {
        "id": "-3_22",
        "charge": -3,
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc([O-])cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc([O-])cc([O-])c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1",
        "std_free_energy": 2.9960544109344482,
        "relative_population": 0.09530360345597913
      },
      {
        "id": "-3_27",
        "charge": -3,
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc([O-])cc2O[C@@H]1c1cc(=O)c(O)c2c([O-])c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc([O-])c(O)c(O)c1",
        "std_free_energy": 3.1792190074920654,
        "relative_population": 0.07935274382169195
      },
      {
        "id": "-3_28",
        "charge": -3,
        "smiles": "O=C(O[C@@H]1Cc2c([O-])cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c([O-])cc([C@H]3Oc4cc(O)cc([O-])c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1",
        "std_free_energy": 3.429239511489868,
        "relative_population": 0.06179871189355479
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]