[
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    "molid": "mol14943",
    "smiles": "CC(=O)c1ccc(/N=N/c2c(N)n[nH]c2N)cc1",
    "microspecies": [
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        "smiles": "CC(=O)c1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1",
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        "smiles": "CC(=O)c1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1",
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        "id": "1_4",
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        "id": "2_1",
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        "smiles": "CC(=O)c1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1",
        "std_free_energy": 11.777562141418457,
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        "id": "2_6",
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        "smiles": "CC(=O)c1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1",
        "std_free_energy": 10.299335479736328,
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      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CC(=O)c1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1",
        "std_free_energy": 11.31503963470459,
        "relative_population": 0.2070203299082226
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]