[
  {
    "molid": "mol36783",
    "smiles": "O=C1C=C/C(=C(\\c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1C=C/C(=C(\\c2ccc([O-])c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1O",
        "std_free_energy": 4.669247627258301,
        "relative_population": 0.1081834717070433
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C1C=C/C(=C(\\c2ccc(O)c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-]",
        "std_free_energy": 3.190375328063965,
        "relative_population": 0.47470848368369994
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=C1C=C/C(=C(\\c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-]",
        "std_free_energy": 3.416501998901367,
        "relative_population": 0.37863558532426134
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C=C/C(=C(\\c2ccc(O)c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1O",
        "std_free_energy": -2.7524218559265137,
        "relative_population": 0.20392116921993367
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1C=C/C(=C(\\c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1O",
        "std_free_energy": -3.2282228469848633,
        "relative_population": 0.3281708919767048
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1C=C/C(=C(\\c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-]",
        "std_free_energy": -3.581948757171631,
        "relative_population": 0.46743504365204264
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.51000022888184,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]