[
  {
    "molid": "mol32089",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3cc(N4CCCC4)c(Br)cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCC4)c(Br)cn3)nc2c1",
        "std_free_energy": -6.050881385803223,
        "relative_population": 0.998612154381675
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCC4)c(Br)cn3)[nH+]c2c1",
        "std_free_energy": -2.6674704551696777,
        "relative_population": 0.10724206553158583
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc([NH+]4CCCC4)c(Br)cn3)nc2c1",
        "std_free_energy": -4.598099708557129,
        "relative_population": 0.7393103760287789
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCC4)c(Br)c[nH+]3)nc2c1",
        "std_free_energy": -2.9913763999938965,
        "relative_population": 0.14826400746407367
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]