[
  {
    "molid": "mol38151",
    "smiles": "CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H](O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "2_32",
        "charge": 2,
        "smiles": "CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H](O)CCN)[C@H](O[C@H]2O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1[OH2+]",
        "std_free_energy": -9.48864459991455,
        "relative_population": 0.999212034656113
      },
      {
        "id": "3_28",
        "charge": 3,
        "smiles": "CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]([OH2+])CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]2O)[C@@H]([OH2+])[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": 0.3276429772377014,
        "relative_population": 0.9580540459593331
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69999980926514,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]