[
  {
    "molid": "mol541",
    "smiles": "Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C",
        "std_free_energy": -5.42905330657959,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nn(-c2ccc(F)cc2)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C",
        "std_free_energy": -7.563117504119873,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]