[
  {
    "molid": "mol36054",
    "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](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
    "microspecies": [
      {
        "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](CC[NH2+]CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -7.679537773132324,
        "relative_population": 0.5142085832865335
      },
      {
        "id": "1_6",
        "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](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -7.54728889465332,
        "relative_population": 0.45050992537710965
      },
      {
        "id": "2_12",
        "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[NH2+]CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -8.74948787689209,
        "relative_population": 0.9930719860502593
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.59000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]