[
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    "molid": "mol20322",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C",
    "microspecies": [
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        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C(N)=N[C@@H]1C",
        "std_free_energy": 11.859421730041504,
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        "id": "-3_5",
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        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C([NH-])=N[C@@H]1C",
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        "id": "-3_10",
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        "smiles": "Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C([NH-])=N[C@@H]1C",
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        "id": "-2_1",
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        "smiles": "Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C(N)=N[C@@H]1C",
        "std_free_energy": 11.220499992370605,
        "relative_population": 0.1170708028755412
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      {
        "id": "-2_4",
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        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C(N)=N[C@@H]1C",
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      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C",
        "std_free_energy": 9.461870193481445,
        "relative_population": 0.6795349746611082
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    ],
    "macro_pka_values": [
      {
        "pka_value": 14.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]