[
  {
    "molid": "mol18771",
    "smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1",
        "std_free_energy": -6.678899765014648,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1",
        "std_free_energy": 2.767059803009033,
        "relative_population": 0.23543228526487042
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1",
        "std_free_energy": 2.359346628189087,
        "relative_population": 0.3539432221629175
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1",
        "std_free_energy": 2.210803985595703,
        "relative_population": 0.4106244925722121
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]