[
  {
    "molid": "mol19789",
    "smiles": "COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2[nH]c([S@+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F",
        "std_free_energy": -5.452207565307617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2[nH]c([S@+]([O-])Cc3[nH+]ccc(OC)c3C)nc2cc1OC(F)F",
        "std_free_energy": -1.4959261417388916,
        "relative_population": 0.5129572044664603
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2[nH]c([S@+]([O-])Cc3nccc(OC)c3C)[nH+]c2cc1OC(F)F",
        "std_free_energy": -1.444085717201233,
        "relative_population": 0.4870427955335396
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc2[nH]c([S@+]([O-])Cc3[nH+]ccc(OC)c3C)[nH+]c2cc1OC(F)F",
        "std_free_energy": 8.531621932983398,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]