[
  {
    "molid": "mol37035",
    "smiles": "O=C(O)CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1",
        "std_free_energy": -6.13689661026001,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1",
        "std_free_energy": 9.101411819458008,
        "relative_population": 0.9964946122431787
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]