[
  {
    "molid": "mol19795",
    "smiles": "COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C",
        "std_free_energy": -5.466461181640625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)[nH+]cc1C",
        "std_free_energy": -1.0527255535125732,
        "relative_population": 0.5529513985942923
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C[S@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)ncc1C",
        "std_free_energy": -0.8401227593421936,
        "relative_population": 0.44704860140570757
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[n-]2)ncc1C",
        "std_free_energy": 0.48735666275024414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]