[
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    "molid": "mol32086",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3nccc(N(C)C)c3F)nc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N(C)C)c3F)nc2c1",
        "std_free_energy": -6.342809200286865,
        "relative_population": 0.9992760702039319
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc([NH+](C)C)c3F)nc2c1",
        "std_free_energy": -2.5744872093200684,
        "relative_population": 0.11523893380102251
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N(C)C)c3F)[nH+]c2c1",
        "std_free_energy": -3.2412071228027344,
        "relative_population": 0.22446674604042122
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]ccc(N(C)C)c3F)nc2c1",
        "std_free_energy": -4.290313720703125,
        "relative_population": 0.6408748330301395
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]