[
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    "molid": "mol37709",
    "smiles": "NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
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        "id": "3_26",
        "charge": 3,
        "smiles": "[NH3+]CCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
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        "id": "4_4",
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        "id": "4_5",
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        "id": "4_13",
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        "id": "4_21",
        "charge": 4,
        "smiles": "N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O",
        "std_free_energy": 2.462409496307373,
        "relative_population": 0.1263091209111949
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      {
        "id": "4_28",
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        "smiles": "NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O",
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        "relative_population": 0.15028785676423714
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      {
        "id": "4_31",
        "charge": 4,
        "smiles": "NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O",
        "std_free_energy": 2.738712787628174,
        "relative_population": 0.09581592967334575
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.91000008583069,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]