[
  {
    "molid": "mol29945",
    "smiles": "CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O",
        "std_free_energy": -7.029751777648926,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1[C@@H](CCl)Nc2cc(Cl)c(S([NH-])(=O)=O)cc2S1(=O)=O",
        "std_free_energy": 0.9684150218963623,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]