[
  {
    "molid": "mol10315",
    "smiles": "O=S(=O)(O)c1ccc(O)c2[nH]ncc12",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(O)c2[nH]ncc12",
        "std_free_energy": -6.022225856781006,
        "relative_population": 0.9553662816311156
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c2[nH]ncc12",
        "std_free_energy": -3.8217849731445312,
        "relative_population": 0.8472323774859299
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(O)c2[n-]ncc12",
        "std_free_energy": -2.1083292961120605,
        "relative_population": 0.15270673747897076
      }
    ],
    "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"
      }
    ]
  }
]