[
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    "molid": "mol31974",
    "smiles": "O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
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        "id": "0_1",
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        "smiles": "O=S(=O)(CCCOCCc1[nH+]ccc2ccccc12)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -3.1639270782470703,
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        "id": "0_3",
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        "smiles": "O=S(=O)(CCCOCCc1nccc2ccccc12)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
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        "relative_population": 0.6566893818476133
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        "id": "0_5",
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        "smiles": "O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.5688068866729736,
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        "id": "0_6",
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        "smiles": "O=S(=O)(CCCOCCc1nccc2ccccc12)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.212428569793701,
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        "id": "-1_1",
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        "std_free_energy": -1.6182165145874023,
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        "id": "-1_2",
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        "smiles": "O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.49245238304138184,
        "relative_population": 0.10803006687038634
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]