[
  {
    "molid": "mol2789",
    "smiles": "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1",
        "std_free_energy": -5.099597930908203,
        "relative_population": 0.999993694202389
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1",
        "std_free_energy": -4.8462677001953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.865,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]