[
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    "microspecies": [
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        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1",
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        "smiles": "O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1cccc[nH+]1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1",
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        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[C@@H](C(=O)[O-])N(CC[NH+](Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1",
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        "id": "-2_4",
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        "smiles": "O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1cccc[nH+]1",
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        "id": "-2_8",
        "charge": -2,
        "smiles": "O=C([O-])C[C@@H](C(=O)[O-])[NH+](CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1",
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        "id": "-2_11",
        "charge": -2,
        "smiles": "O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])Cc1ccccn1",
        "std_free_energy": -12.174718856811523,
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    "macro_pka_values": [
      {
        "pka_value": 8.65999984741211,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]