[
  {
    "molid": "mol29660",
    "smiles": "CCS(=O)(=O)c1ncccc1S(N)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCS(=O)(=O)c1ncccc1S(N)(=O)=O",
        "std_free_energy": -6.508244514465332,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCS(=O)(=O)c1ncccc1S([NH-])(=O)=O",
        "std_free_energy": -2.245737075805664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]