[
  {
    "molid": "mol37369",
    "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C(O)=C1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2[O-])C(O)=C1O",
        "std_free_energy": -2.6578598022460938,
        "relative_population": 0.12311107875689847
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2O)C(O)=C1O",
        "std_free_energy": -2.799474000930786,
        "relative_population": 0.14184022184995285
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C(O)=C1[O-]",
        "std_free_energy": -2.3404345512390137,
        "relative_population": 0.08962746268139112
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2O)C(O)=C1O",
        "std_free_energy": -1.82340669631958,
        "relative_population": 0.053443975656949645
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C([O-])=C1O",
        "std_free_energy": -2.3798723220825195,
        "relative_population": 0.09323279588784736
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C(O)=C1O",
        "std_free_energy": -4.056866645812988,
        "relative_population": 0.49874446516696047
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C([O-])=C1O",
        "std_free_energy": -4.6408514976501465,
        "relative_population": 0.21560510799721408
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2[O-])C(O)=C1O",
        "std_free_energy": -3.68707537651062,
        "relative_population": 0.08306906827325052
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C(O)=C1[O-]",
        "std_free_energy": -5.0012640953063965,
        "relative_population": 0.3091606758804915
      },
      {
        "id": "-2_11",
        "charge": -2,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c([O-])c(O)c2O)C(O)=C1O",
        "std_free_energy": -4.747970104217529,
        "relative_population": 0.23998277197571474
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "O=C1C(Br)=C/C(=C(\\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c([O-])c2O)C(O)=C1O",
        "std_free_energy": -4.157882213592529,
        "relative_population": 0.13301730688434185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3899998664856,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]