[
  {
    "molid": "mol32096",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCCC4)c3Cl)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCCC4)c3Cl)nc2c1",
        "std_free_energy": -5.708193302154541,
        "relative_population": 0.9992430487673732
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])[CH-]c3nccc(N4CCCC4)c3Cl)nc2c1",
        "std_free_energy": 0.6131808757781982,
        "relative_population": 0.7109312453801733
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1ccc2[n-]c([S@@+]([O-])Cc3nccc(N4CCCC4)c3Cl)nc2c1",
        "std_free_energy": 1.5329201221466064,
        "relative_population": 0.28339352444312066
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]