[
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    "molid": "mol37749",
    "smiles": "NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.725727081298828,
        "relative_population": 0.8646364575041412
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -9.855964660644531,
        "relative_population": 0.13329260077679886
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        "id": "-1_2",
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        "smiles": "N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -4.266490936279297,
        "relative_population": 0.4892363912583587
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -4.283875942230225,
        "relative_population": 0.497816132162267
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]