[
  {
    "molid": "mol744",
    "smiles": "O=C(O)Cc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cc1ccc(O)c(O)c1",
        "std_free_energy": -4.3893232345581055,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])Cc1ccc([O-])c([O-])c1",
        "std_free_energy": 11.645698547363281,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cc1ccc(O)c(O)c1",
        "std_free_energy": -9.79273796081543,
        "relative_population": 0.9996914883576327
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])Cc1ccc([O-])c(O)c1",
        "std_free_energy": -1.8403074741363525,
        "relative_population": 0.5462409640610977
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])Cc1ccc(O)c([O-])c1",
        "std_free_energy": -1.6548070907592773,
        "relative_population": 0.4537560964227954
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.44,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.48999977111816,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.4399995803833,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.58,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.15,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]