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    "smiles": "NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1",
    "microspecies": [
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        "id": "1_1",
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        "smiles": "[NH3+][C@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1",
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        "id": "-1_4",
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        "id": "-2_1",
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        "id": "-2_2",
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        "id": "-2_3",
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        "relative_population": 0.461322128530793
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        "id": "-2_4",
        "charge": -2,
        "smiles": "N[C@H](Cc1ccccc1)C(=O)[N-]NC(=O)C[N-]C(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": 9.719769477844238,
        "relative_population": 0.09212515165779235
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      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "N[C@H](Cc1ccccc1)C(=O)[N-][N-]C(=O)CNC(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": 9.644797325134277,
        "relative_population": 0.09929747566567086
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      {
        "id": "-2_6",
        "charge": -2,
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        "std_free_energy": 9.252811431884766,
        "relative_population": 0.1469520058547752
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]