[
  {
    "molid": "mol20637",
    "smiles": "[O-][S+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[nH+]1)c1nc2cscc2[nH]1",
        "std_free_energy": 2.2170298099517822,
        "relative_population": 0.34336540823307204
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1[nH]c2cscc2[nH+]1",
        "std_free_energy": 1.5686973333358765,
        "relative_population": 0.6566345917669278
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[nH+]1)c1[nH]c2cscc2[nH+]1",
        "std_free_energy": 11.07182502746582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]