[
  {
    "molid": "mol36055",
    "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@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
    "microspecies": [
      {
        "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](N(C)C)[C@H]2O)[C@@H](CC[NH2+][C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -7.834385395050049,
        "relative_population": 0.4787832497369235
      },
      {
        "id": "1_7",
        "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@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -7.8751420974731445,
        "relative_population": 0.49869998957810574
      },
      {
        "id": "2_8",
        "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+][C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "std_free_energy": -8.628372192382812,
        "relative_population": 0.9974530681965232
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5600004196167,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]