[
  {
    "molid": "mol32090",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCOCC4)c3F)nc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3F)nc2c1",
        "std_free_energy": -6.364543437957764,
        "relative_population": 0.9991491503517302
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]ccc(N4CCOCC4)c3F)nc2c1",
        "std_free_energy": -1.854356050491333,
        "relative_population": 0.20805376324941066
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3F)[nH+]c2c1",
        "std_free_energy": -2.6513850688934326,
        "relative_population": 0.4616585469037664
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc([NH+]4CCOCC4)c3F)nc2c1",
        "std_free_energy": -2.2201881408691406,
        "relative_population": 0.2999538453060165
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]