[
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    "molid": "mol36047",
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    "microspecies": [
      {
        "id": "2_3",
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        "smiles": "CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
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        "id": "2_7",
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        "smiles": "CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -8.013599395751953,
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        "id": "2_28",
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        "smiles": "CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
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        "id": "3_10",
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        "smiles": "CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=[OH+])/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -8.532896041870117,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.30999994277954,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]