[
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    "molid": "mol31957",
    "smiles": "C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.561683177947998,
        "relative_population": 0.19533104183996503
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        "id": "0_3",
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        "smiles": "C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.5632574558258057,
        "relative_population": 0.19563878935447598
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        "id": "0_4",
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        "smiles": "C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.69880485534668,
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        "id": "-1_2",
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        "smiles": "C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12",
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      {
        "id": "-1_3",
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        "smiles": "C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.6720242500305176,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]