[
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    "molid": "mol19602",
    "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(C)CCN(C)C)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "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)C[C@@H](C)C(=O)/C=C/C(C)=C\\[C@@H]1C",
        "std_free_energy": -7.871114730834961,
        "relative_population": 0.37659179554329425
      },
      {
        "id": "1_2",
        "charge": 1,
        "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)C[C@@H](C)C(=O)/C=C/C(C)=C\\[C@@H]1C",
        "std_free_energy": -7.404809474945068,
        "relative_population": 0.23624196955546717
      },
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        "id": "1_3",
        "charge": 1,
        "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(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\\[C@@H]1C",
        "std_free_energy": -7.898807048797607,
        "relative_population": 0.3871662349012385
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        "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](CC[NH+](C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\\[C@@H]1C",
        "std_free_energy": -9.164721488952637,
        "relative_population": 0.6384099671529321
      },
      {
        "id": "2_3",
        "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(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\\[C@@H]1C",
        "std_free_energy": -8.563416481018066,
        "relative_population": 0.3499098853093026
      },
      {
        "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](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\\[C@@H]1C",
        "std_free_energy": -6.811382293701172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.61,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]