[
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    "molid": "mol37838",
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    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1",
        "std_free_energy": -5.2695441246032715,
        "relative_population": 0.9999551675169469
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1",
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        "id": "-1_5",
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        "smiles": "COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1",
        "std_free_energy": -2.4623188972473145,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]