[
  {
    "molid": "mol251",
    "smiles": "NCCCS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCS(=O)(=O)c1ccccc1",
        "std_free_energy": -3.0244884490966797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCS(=O)(=O)c1ccccc1",
        "std_free_energy": -8.036544799804688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]