[
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    "microspecies": [
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        "smiles": "NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCCC(N)=O)n1",
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        "smiles": "NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)[nH+]1",
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        "id": "1_6",
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        "std_free_energy": -8.548154830932617,
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    "macro_pka_values": [
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]