[
  {
    "molid": "mol30540",
    "smiles": "Cc1cc(O)c(C)c(O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(O)c(C)c(O)c1O",
        "std_free_energy": -8.189855575561523,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1cc([O-])c(C)c([O-])c1[O-]",
        "std_free_energy": 15.472222328186035,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([O-])c(C)c(O)c1O",
        "std_free_energy": 0.21100041270256042,
        "relative_population": 0.2617889935190707
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(O)c(C)c(O)c1[O-]",
        "std_free_energy": 0.09481070190668106,
        "relative_population": 0.29404373707220927
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cc(O)c(C)c([O-])c1O",
        "std_free_energy": -0.31766200065612793,
        "relative_population": 0.4441672694087201
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([O-])c(C)c(O)c1[O-]",
        "std_free_energy": 12.228423118591309,
        "relative_population": 0.22787597552471459
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cc(O)c(C)c([O-])c1[O-]",
        "std_free_energy": 11.284849166870117,
        "relative_population": 0.5854468873932771
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1cc([O-])c(C)c([O-])c1O",
        "std_free_energy": 12.427844047546387,
        "relative_population": 0.18667713708200845
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.8,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]