[
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    "molid": "mol37258",
    "smiles": "CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "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(CCCN(C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -7.519079208374023,
        "relative_population": 0.2055864639334658
      },
      {
        "id": "2_2",
        "charge": 2,
        "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(CCC[NH+](C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -8.433919906616211,
        "relative_population": 0.5132214316871307
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        "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](N(C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -7.832250595092773,
        "relative_population": 0.2811921043794035
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      {
        "id": "3_1",
        "charge": 3,
        "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(CCC[NH+](C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -8.604887008666992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.80999994277954,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]