[
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    "molid": "mol34459",
    "smiles": "C/C(=C(\\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N",
    "microspecies": [
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        "smiles": "C/C(=C(\\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N",
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        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "C/C(=C(\\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+]",
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        "relative_population": 0.18408536519332858
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        "id": "1_3",
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        "smiles": "C/C(=C(\\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N",
        "std_free_energy": -1.9408314228057861,
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        "smiles": "C/C(=C(\\CC[OH2+])SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N",
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        "id": "1_5",
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        "smiles": "C/C(=C(\\CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N",
        "std_free_energy": -2.22377347946167,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.57999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]