[
  {
    "molid": "mol10318",
    "smiles": "O=S(=O)(O)c1ccc(O)c2cn[nH]c12",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(O)c2cn[nH]c12",
        "std_free_energy": -6.223598957061768,
        "relative_population": 0.9295686111774447
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)(O)c1ccc([O-])c2cn[nH]c12",
        "std_free_energy": -3.3408398628234863,
        "relative_population": 0.052037339351280035
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(O)c2cn[n-]c12",
        "std_free_energy": -2.057685136795044,
        "relative_population": 0.12523494897101498
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c2cn[nH]c12",
        "std_free_energy": -4.001391410827637,
        "relative_population": 0.8747147549619733
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.5999999,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]