[
  {
    "molid": "mol28727",
    "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -5.909223556518555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -10.057577133178711,
        "relative_population": 0.9999978721451036
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]