[
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    "molid": "mol37706",
    "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
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        "id": "2_21",
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        "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.224453926086426,
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        "id": "2_22",
        "charge": 2,
        "smiles": "NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.067585945129395,
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        "id": "3_17",
        "charge": 3,
        "smiles": "[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -14.614724159240723,
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      {
        "id": "4_25",
        "charge": 4,
        "smiles": "[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",
        "std_free_energy": -5.962862968444824,
        "relative_population": 0.9980354011044025
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.34000015258789,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.07999992370605,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]