[
  {
    "molid": "mol32088",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCOCC4)c3Cl)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3Cl)nc2c1",
        "std_free_energy": -6.111418724060059,
        "relative_population": 0.9990712021275957
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3Cl)[nH+]c2c1",
        "std_free_energy": -3.3578882217407227,
        "relative_population": 0.3224743279455062
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]ccc(N4CCOCC4)c3Cl)nc2c1",
        "std_free_energy": -3.279284954071045,
        "relative_population": 0.29809739504779853
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc([NH+]4CCOCC4)c3Cl)nc2c1",
        "std_free_energy": -3.5096588134765625,
        "relative_population": 0.37532567717512794
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]