[
  {
    "molid": "mol30882",
    "smiles": "CCCCCCCCc1cc(O)c(S(=O)O)cc1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CCCCCCCCc1cc([O-])c([S@](=O)[O-])cc1[O-]",
        "std_free_energy": 9.525230407714844,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCCCCCc1cc(O)c([S@](=O)[O-])cc1O",
        "std_free_energy": -10.478856086730957,
        "relative_population": 0.9996738469416783
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCCCCCCc1cc([O-])c([S@](=O)[O-])cc1O",
        "std_free_energy": -0.9104649424552917,
        "relative_population": 0.5218558075281725
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCCCCCCCc1cc(O)c([S@](=O)[O-])cc1[O-]",
        "std_free_energy": -0.8228774070739746,
        "relative_population": 0.4780922873155139
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.8,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]