[
  {
    "molid": "mol32093",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCCCC4)c3Cl)nc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3nccc(N4CCCCC4)c3Cl)nc2c1",
        "std_free_energy": -5.613364219665527,
        "relative_population": 0.9992940914483892
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3nccc(N4CCCCC4)c3Cl)[nH+]c2c1",
        "std_free_energy": -3.2146944999694824,
        "relative_population": 0.07003807697666814
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3[nH+]ccc(N4CCCCC4)c3Cl)nc2c1",
        "std_free_energy": -4.480379104614258,
        "relative_population": 0.24832134555485447
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3nccc([NH+]4CCCCC4)c3Cl)nc2c1",
        "std_free_energy": -5.4788103103637695,
        "relative_population": 0.6739492837115175
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]