[
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    "molid": "mol31985",
    "smiles": "Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)nc1",
    "microspecies": [
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        "smiles": "Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)[nH+]c1",
        "std_free_energy": -3.2932302951812744,
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        "smiles": "Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)nc1",
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        "id": "0_5",
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        "smiles": "Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)nc1",
        "std_free_energy": -3.1029746532440186,
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        "id": "0_6",
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        "smiles": "Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)nc1",
        "std_free_energy": -3.7413346767425537,
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        "id": "-1_2",
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        "id": "-1_4",
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        "smiles": "Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)nc1",
        "std_free_energy": -1.8036668300628662,
        "relative_population": 0.9200517554670924
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]