[
  {
    "molid": "mol29825",
    "smiles": "CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C",
        "std_free_energy": -4.204034805297852,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C",
        "std_free_energy": -8.65298080444336,
        "relative_population": 0.9999797406820956
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.78999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.695,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]