[
  {
    "molid": "mol32095",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)nc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)nc2c1",
        "std_free_energy": -6.079879283905029,
        "relative_population": 0.9992331997944045
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c([NH+]4CCOCC4)c3Cl)nc2c1",
        "std_free_energy": -3.334721565246582,
        "relative_population": 0.5389415481563796
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)[nH+]c2c1",
        "std_free_energy": -1.8796296119689941,
        "relative_population": 0.12577758726798596
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(N4CCOCC4)c3Cl)nc2c1",
        "std_free_energy": -2.820751190185547,
        "relative_population": 0.3223496238925106
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]