[
  {
    "molid": "mol32097",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3cc(N4CCOCC4)c(F)cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCOCC4)c(F)cn3)nc2c1",
        "std_free_energy": -6.58707857131958,
        "relative_population": 0.9994559732321504
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCOCC4)c(F)cn3)[nH+]c2c1",
        "std_free_energy": -2.2547836303710938,
        "relative_population": 0.5314063823555453
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc([NH+]4CCOCC4)c(F)cn3)nc2c1",
        "std_free_energy": -1.569606900215149,
        "relative_population": 0.2678294275597571
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCOCC4)c(F)c[nH+]3)nc2c1",
        "std_free_energy": -1.1560492515563965,
        "relative_population": 0.17711383561094587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]