[
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    "molid": "mol38145",
    "smiles": "CC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O",
    "microspecies": [
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O",
        "std_free_energy": -7.972873687744141,
        "relative_population": 0.4370863223666423
      },
      {
        "id": "1_9",
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        "smiles": "CC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O",
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        "id": "2_7",
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        "smiles": "CC(=O)NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]