[
  {
    "molid": "mol11794",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1",
        "std_free_energy": -6.926070213317871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cccc(S(N)(=O)=O)c2)cc1",
        "std_free_energy": 4.441123962402344,
        "relative_population": 0.379458919210782
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc([NH3+])cc2)c1",
        "std_free_energy": 4.289637565612793,
        "relative_population": 0.4415241586349167
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cccc(S([NH3+])(=O)=O)c2)cc1",
        "std_free_energy": 5.192389965057373,
        "relative_population": 0.17901692215430126
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc1",
        "std_free_energy": -2.89237380027771,
        "relative_population": 0.9077862594955877
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1",
        "std_free_energy": -0.6054739952087402,
        "relative_population": 0.09221374050441244
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]