[
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    "molid": "mol36701",
    "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C",
        "std_free_energy": -3.9810101985931396,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=[N-])N)cc2)C(=O)N2CCCCC2)c(C)c1C",
        "std_free_energy": 4.836470603942871,
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        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)[N-][C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C",
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        "id": "-1_4",
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        "smiles": "COc1cc(C)c(S(=O)(=O)[N-][C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C",
        "std_free_energy": 6.6018829345703125,
        "relative_population": 0.12897808842410713
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]