[
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    "molid": "mol16806",
    "smiles": "NC(Cc1ccnn1O)C(=O)O",
    "microspecies": [
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        "id": "0_2",
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        "smiles": "[NH3+][C@@H](Cc1cc[nH+]n1O)C(=O)[O-]",
        "std_free_energy": 0.5971452593803406,
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        "smiles": "[NH3+][C@@H](Cc1ccnn1O)C(=O)O",
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        "relative_population": 0.8935649709124616
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        "id": "-1_2",
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        "id": "-1_3",
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        "smiles": "[NH3+][C@@H](Cc1ccnn1[O-])C(=O)[O-]",
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        "id": "-2_1",
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        "smiles": "N[C@@H](Cc1ccnn1[O-])C(=O)[O-]",
        "std_free_energy": 1.7749130725860596,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.77999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.48,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]