[
  {
    "molid": "mol12247",
    "smiles": "O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O",
        "std_free_energy": -5.101805686950684,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cc2oc3cc(O)c([O-])cc3c(-c3ccccc3O)c-2cc1O",
        "std_free_energy": -1.694693684577942,
        "relative_population": 0.12287740334753647
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3O)c-2cc1O",
        "std_free_energy": -2.568324327468872,
        "relative_population": 0.2943642012526951
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[O-])c-2cc1O",
        "std_free_energy": -2.138237953186035,
        "relative_population": 0.19147005127322606
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1[O-]",
        "std_free_energy": -2.8529512882232666,
        "relative_population": 0.39128834412654234
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1cc2oc3cc(O)c([O-])cc3c(-c3ccccc3O)c-2cc1[O-]",
        "std_free_energy": 3.0512170791625977,
        "relative_population": 0.25043938837009666
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3[O-])c-2cc1O",
        "std_free_energy": 3.4355521202087402,
        "relative_population": 0.17052499557758732
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[O-])c-2cc1[O-]",
        "std_free_energy": 3.010695219039917,
        "relative_population": 0.2607960772644616
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3O)c-2cc1[O-]",
        "std_free_energy": 2.9798190593719482,
        "relative_population": 0.26897406126907053
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]