[
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    "molid": "mol38165",
    "smiles": "CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1N2",
    "microspecies": [
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        "smiles": "CC[NH+](CC)c1ccc2c(c1)Oc1c([O-])c(O)cc(C(N)=O)c1N2",
        "std_free_energy": -3.6760857105255127,
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        "smiles": "CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1N2",
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        "id": "0_6",
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        "smiles": "CC[NH+](CC)c1ccc2c(c1)Oc1c(O)c([O-])cc(C(N)=O)c1N2",
        "std_free_energy": -2.8361849784851074,
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        "std_free_energy": -3.7243781089782715,
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      {
        "id": "1_3",
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        "smiles": "CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1[NH2+]2",
        "std_free_energy": -2.7096052169799805,
        "relative_population": 0.25288458120350843
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]