[
  {
    "molid": "mol20631",
    "smiles": "[O-][S+](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1nc2cscc2[nH]1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[O-][S@@+](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1[nH]c2cscc2[nH+]1",
        "std_free_energy": 0.5856157541275024,
        "relative_population": 0.5291415761000396
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[O-][S@@+](Cc1cc(OCc2ccc(C(F)(F)F)cc2)cc[nH+]1)c1nc2cscc2[nH]1",
        "std_free_energy": 0.7023143172264099,
        "relative_population": 0.47085842389996047
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[O-][S@@+](Cc1cc(OCc2ccc(C(F)(F)F)cc2)cc[nH+]1)c1[nH]c2cscc2[nH+]1",
        "std_free_energy": 10.143882751464844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]