[
  {
    "molid": "mol10317",
    "smiles": "O=S(=O)(O)c1cc(O)c2cn[nH]c2c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)c2cn[nH]c2c1",
        "std_free_energy": -6.821028232574463,
        "relative_population": 0.983695022866368
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(O)c2cn[n-]c2c1",
        "std_free_energy": -1.5679731369018555,
        "relative_population": 0.13021373740350595
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2cn[nH]c2c1",
        "std_free_energy": -3.4669947624206543,
        "relative_population": 0.8697439515246884
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1000004,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]