[
  {
    "molid": "mol36050",
    "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](CCN2CCC2)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]([NH+](C)C)[C@H]2O)[C@@H](CCN2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -7.479008674621582,
        "relative_population": 0.3957633287105619
      },
      {
        "id": "1_4",
        "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+]2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -7.848133087158203,
        "relative_population": 0.5724588129259519
      },
      {
        "id": "2_14",
        "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+]2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -9.252910614013672,
        "relative_population": 0.9940935673229665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.48999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]