[
  {
    "molid": "mol2981",
    "smiles": "O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1",
        "std_free_energy": -4.8441481590271,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1",
        "std_free_energy": -10.475120544433594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      },
      {
        "pka_value": 4.425,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]