[
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    "molid": "mol35178",
    "smiles": "CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN",
        "std_free_energy": -2.2088685035705566,
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        "id": "0_2",
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        "smiles": "CCCC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)NCCCCCCCCCCCC[NH3+]",
        "std_free_energy": -3.1188113689422607,
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        "id": "-1_1",
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        "smiles": "CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[N-]CCCCCCCCCCCCN",
        "std_free_energy": 6.842082977294922,
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        "smiles": "CCCC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)NCCCCCCCCCCCCN",
        "std_free_energy": 5.202564239501953,
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        "id": "-1_3",
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        "smiles": "CCCC(=O)[N-][C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN",
        "std_free_energy": 7.116142749786377,
        "relative_population": 0.10997964655306054
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2799997329712,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]