[
  {
    "molid": "mol30590",
    "smiles": "O=S(O)c1cc(O)ccc1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[S@@]([O-])c1cc([O-])ccc1[O-]",
        "std_free_energy": 6.9471282958984375,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[S@@]([O-])c1cc(O)ccc1O",
        "std_free_energy": -11.107978820800781,
        "relative_population": 0.9998391938232186
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[S@@]([O-])c1cc([O-])ccc1O",
        "std_free_energy": -1.923833966255188,
        "relative_population": 0.6253488116175326
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=[S@@]([O-])c1cc(O)ccc1[O-]",
        "std_free_energy": -1.4107874631881714,
        "relative_population": 0.37437691707020043
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.57,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]