[
  {
    "molid": "mol3374",
    "smiles": "Nc1ccccc1S(N)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccccc1S(N)(=O)=O",
        "std_free_energy": -7.4298415184021,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccccc1[NH3+]",
        "std_free_energy": 6.581542491912842,
        "relative_population": 0.2914723056656052
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccccc1S([NH3+])(=O)=O",
        "std_free_energy": 5.69329833984375,
        "relative_population": 0.7085276943343948
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]