[
  {
    "molid": "mol20633",
    "smiles": "COc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2cscc2[nH]1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(OCC(F)(F)F)cc[nH+]c1C[S@@+]([O-])c1nc2cscc2[nH]1",
        "std_free_energy": 1.5688271522521973,
        "relative_population": 0.26991241273862254
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1[nH]c2cscc2[nH+]1",
        "std_free_energy": 0.5737601518630981,
        "relative_population": 0.7300875872613775
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1c(OCC(F)(F)F)cc[nH+]c1C[S@@+]([O-])c1[nH]c2cscc2[nH+]1",
        "std_free_energy": 11.100521087646484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]