[
  {
    "molid": "mol10301",
    "smiles": "O=Nc1c(O)cc(S(=O)(=O)O)c2cn[nH]c12",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=Nc1c(O)cc(S(=O)(=O)O)c2cn[n-]c12",
        "std_free_energy": -3.157334566116333,
        "relative_population": 0.06323090879619406
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=Nc1c([O-])cc(S(=O)(=O)O)c2cn[nH]c12",
        "std_free_energy": -3.382094383239746,
        "relative_population": 0.07916648673276341
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=Nc1c(O)cc(S(=O)(=O)[O-])c2cn[nH]c12",
        "std_free_energy": -5.764681816101074,
        "relative_population": 0.8576023193818987
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=Nc1c([O-])cc(S(=O)(=O)[O-])c2cn[nH]c12",
        "std_free_energy": -6.036703586578369,
        "relative_population": 0.8951975003525549
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=Nc1c(O)cc(S(=O)(=O)[O-])c2cn[n-]c12",
        "std_free_energy": -3.8911166191101074,
        "relative_population": 0.10473751857079305
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]