[
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    "molid": "mol37059",
    "smiles": "COc1cc(Cc2c(N)nc(N)nc2SC)cc(OC)c1OC",
    "microspecies": [
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        "smiles": "COc1cc(Cc2c(N)nc([NH3+])nc2SC)cc(OC)c1OC",
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        "id": "1_4",
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        "smiles": "COc1cc(Cc2c(SC)nc(N)[nH+]c2N)cc(OC)c1OC",
        "std_free_energy": -1.9137873649597168,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]