[
  {
    "molid": "mol18766",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2c1",
        "std_free_energy": -6.3226470947265625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH][nH+]c2c1",
        "std_free_energy": 2.112248420715332,
        "relative_population": 0.2382793806633614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2c1",
        "std_free_energy": 2.0569987297058105,
        "relative_population": 0.2518147113309322
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c([NH3+])[nH]nc2c1",
        "std_free_energy": 1.3514660596847534,
        "relative_population": 0.5099059080057063
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]