[
  {
    "molid": "mol14643",
    "smiles": "Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1",
        "std_free_energy": -3.863142251968384,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1",
        "std_free_energy": -10.37171745300293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]