[
  {
    "molid": "mol35993",
    "smiles": "O=C(O)C1CSc2c(O)ccc[n+]21",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CSc2c(O)ccc[n+]21",
        "std_free_energy": -5.738277912139893,
        "relative_population": 0.9920722704580053
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1CSc2c(O)ccc[n+]21",
        "std_free_energy": 3.648236036300659,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]