[
  {
    "molid": "mol6972",
    "smiles": "C[S+]([O-])c1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[S@@+]([O-])c1cccnn1",
        "std_free_energy": -7.466159343719482,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[S@@+]([O-])c1ccc[nH+]n1",
        "std_free_energy": 7.3515214920043945,
        "relative_population": 0.6036488196302305
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[S@@+]([O-])c1cccn[nH+]1",
        "std_free_energy": 7.772213459014893,
        "relative_population": 0.3963511803697694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.620000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]