[
  {
    "molid": "mol19785",
    "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1",
        "std_free_energy": -5.37544059753418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1",
        "std_free_energy": 0.31153520941734314,
        "relative_population": 0.5538102120631528
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1",
        "std_free_energy": 0.5276128649711609,
        "relative_population": 0.44618978793684727
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1",
        "std_free_energy": 9.807123184204102,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2nc3cc4c(cc3[n-]2)OC(F)(F)O4)c1",
        "std_free_energy": -0.016005903482437134,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.29,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]