[
  {
    "molid": "mol28357",
    "smiles": "O=S(=O)(NCl)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(NCl)c1ccccc1",
        "std_free_energy": -4.309266090393066,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]Cl)c1ccccc1",
        "std_free_energy": -9.477211952209473,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]