[
  {
    "molid": "mol18794",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1",
        "std_free_energy": -6.308746814727783,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1",
        "std_free_energy": -0.01566087082028389,
        "relative_population": 0.42609337866430436
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]c[nH+]c2c1",
        "std_free_energy": -0.3134690523147583,
        "relative_population": 0.5739066213356957
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]