[
  {
    "molid": "mol32091",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1",
        "std_free_energy": -5.822145938873291,
        "relative_population": 0.9991469440136651
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCCC4)c(Br)cn3)[nH+]c2c1",
        "std_free_energy": -3.660590648651123,
        "relative_population": 0.16846578594311562
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc([NH+]4CCCCC4)c(Br)cn3)nc2c1",
        "std_free_energy": -5.001429080963135,
        "relative_population": 0.6439178209260255
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCCC4)c(Br)c[nH+]3)nc2c1",
        "std_free_energy": -3.7287797927856445,
        "relative_population": 0.18035404262249646
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]