[
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    "molid": "mol29471",
    "smiles": "NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]",
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        "id": "1_7",
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        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
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        "relative_population": 0.9991802114487335
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        "id": "3_6",
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        "smiles": "[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",
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        "id": "-1_2",
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        "smiles": "NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-]",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
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        "pka_value": 7.53000020980835,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
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        "pka_value": 7.85,
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        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
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        "pka_value": 3.00999999046326,
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        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]