[
  {
    "molid": "mol38395",
    "smiles": "CSCC(O)(CSC)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSCC(O)(CSC)c1ccccn1",
        "std_free_energy": -6.222411155700684,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSCC(O)(CSC)c1cccc[nH+]1",
        "std_free_energy": -1.7170590162277222,
        "relative_population": 0.9536949607587968
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]