[
  {
    "molid": "mol19786",
    "smiles": "COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC",
        "std_free_energy": -5.827772617340088,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c(C)c1OC",
        "std_free_energy": -0.917025089263916,
        "relative_population": 0.6894362336814713
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC",
        "std_free_energy": -0.11954012513160706,
        "relative_population": 0.3105637663185286
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c(C)c1OC",
        "std_free_energy": 9.343381881713867,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c(C)c1OC",
        "std_free_energy": 1.275351643562317,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]