[
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    "molid": "mol32087",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3cc(N(C)C)c(Br)cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(Br)cn3)nc2c1",
        "std_free_energy": -6.361731052398682,
        "relative_population": 0.9989323914500406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3cc([NH+](C)C)c(Br)cn3)nc2c1",
        "std_free_energy": -2.511073589324951,
        "relative_population": 0.08663407933561343
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(Br)cn3)[nH+]c2c1",
        "std_free_energy": -4.524698257446289,
        "relative_population": 0.6489255090634369
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(Br)c[nH+]3)nc2c1",
        "std_free_energy": -3.565371036529541,
        "relative_population": 0.2486361819130076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]