[
  {
    "molid": "mol36897",
    "smiles": "O=C(O)CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1",
        "std_free_energy": -4.096870422363281,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1",
        "std_free_energy": 7.090963840484619,
        "relative_population": 0.9995539358297719
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]