[
  {
    "molid": "mol19796",
    "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC",
        "std_free_energy": -5.662589073181152,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC",
        "std_free_energy": -0.0014927908778190613,
        "relative_population": 0.6329418772256463
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1OC",
        "std_free_energy": 0.5433655977249146,
        "relative_population": 0.3670581227743538
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1OC",
        "std_free_energy": 10.038529396057129,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]