[
  {
    "molid": "mol30890",
    "smiles": "O=S(=O)(O)c1ccc2c(O)c3ccccc3c(O)c2c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c([O-])c2c1",
        "std_free_energy": 5.901628017425537,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2c(O)c3ccccc3c(O)c2c1",
        "std_free_energy": -6.87514066696167,
        "relative_population": 0.9993642511932932
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c(O)c3ccccc3c([O-])c2c1",
        "std_free_energy": -2.7911264896392822,
        "relative_population": 0.4582377522898274
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c(O)c2c1",
        "std_free_energy": -2.958223342895508,
        "relative_population": 0.5415768692370387
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.92000007629395,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.675,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]