[
  {
    "molid": "mol15508",
    "smiles": "Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)[n+]1[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)[n+]1O",
        "std_free_energy": -3.8692619800567627,
        "relative_population": 0.15634887567025432
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)[n+]1[O-]",
        "std_free_energy": -5.554911136627197,
        "relative_population": 0.8436511243297456
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)[n+]1[O-]",
        "std_free_energy": -6.846528053283691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]