[
  {
    "molid": "mol23139",
    "smiles": "C[N+](C)(C)c1cc(C(=O)O)cc([S@TB12](=O)(=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[N+](C)(C)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1",
        "std_free_energy": -2.696014642715454,
        "relative_population": 0.8549954361112098
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)O)c1",
        "std_free_energy": -0.9216837286949158,
        "relative_population": 0.1450045638887903
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1",
        "std_free_energy": -12.416211128234863,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]