[
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    "molid": "mol31953",
    "smiles": "O=S(=O)(CCCOCCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "O=S(=O)(CCCOCCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.3384664058685303,
        "relative_population": 0.16856724624210168
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        "id": "0_3",
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        "smiles": "O=S(=O)(CCCOCCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.648087501525879,
        "relative_population": 0.6245028250945844
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        "id": "0_4",
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        "smiles": "O=S(=O)(CCCOCCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.543351650238037,
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        "id": "-1_1",
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        "smiles": "O=S(=O)(CCCOCCCc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.26576152443885803,
        "relative_population": 0.11519094828653131
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        "id": "-1_2",
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        "std_free_energy": -1.772583246231079,
        "relative_population": 0.8844234306839386
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]