[
  {
    "molid": "mol31289",
    "smiles": "O=S(O)c1ccc2c(c1)-c1ccccc1C(O)(O)C2(O)O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])[O-]",
        "std_free_energy": 5.269520282745361,
        "relative_population": 0.11150644052122681
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])[O-]",
        "std_free_energy": 3.4157581329345703,
        "relative_population": 0.7118338315823715
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])O",
        "std_free_energy": 4.809377193450928,
        "relative_population": 0.1766597278964018
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C(O)(O)C2([O-])[O-]",
        "std_free_energy": 5.892881393432617,
        "relative_population": 0.06741041311624756
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])O",
        "std_free_energy": 4.199985980987549,
        "relative_population": 0.3663887454287274
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])[O-]",
        "std_free_energy": 4.60945987701416,
        "relative_population": 0.24328194048390955
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])O",
        "std_free_energy": 4.531982421875,
        "relative_population": 0.26288021570026526
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2(O)O",
        "std_free_energy": 6.008691787719727,
        "relative_population": 0.06003868527085026
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]