[
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    "molid": "mol15724",
    "smiles": "O=C1CN(C(=O)c2ccccc2)C(=S)N1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "O=C1CN(C(=O)c2ccccc2)C(=S)N1",
        "std_free_energy": -9.81618595123291,
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        "id": "1_1",
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        "smiles": "O=C(c1ccccc1)N1CC(=[OH+])NC1=S",
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        "id": "1_2",
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        "smiles": "O=C1CN(C(=[OH+])c2ccccc2)C(=S)N1",
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        "id": "1_3",
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        "smiles": "O=C1CN(C(=O)c2ccccc2)C(=[SH+])N1",
        "std_free_energy": 21.37982749938965,
        "relative_population": 0.33407050824917395
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        "id": "2_1",
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        "smiles": "O=C1CN(C(=[OH+])c2ccccc2)C(=[SH+])N1",
        "std_free_energy": 21.398889541625977,
        "relative_population": 0.32793440209289004
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        "id": "2_2",
        "charge": 2,
        "smiles": "[OH+]=C1CN(C(=[OH+])c2ccccc2)C(=S)N1",
        "std_free_energy": 21.35622787475586,
        "relative_population": 0.3422273429324076
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C(c1ccccc1)N1CC(=[OH+])NC1=[SH+]",
        "std_free_energy": 21.39310073852539,
        "relative_population": 0.3298382549747023
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      {
        "id": "-1_1",
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        "smiles": "O=C1CN(C(=O)c2ccccc2)C(=S)[N-]1",
        "std_free_energy": -10.913549423217773,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -6.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -6.5999999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]