[
  {
    "molid": "mol37651",
    "smiles": "C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](O)[C@@H](C(=O)[O-])[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O",
        "std_free_energy": -4.077291965484619,
        "relative_population": 0.7007270419453061
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O",
        "std_free_energy": -3.226529598236084,
        "relative_population": 0.2992729580546939
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "C[C@@H](O)[C@@H](C(=O)[O-])N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O",
        "std_free_energy": -9.991687774658203,
        "relative_population": 0.9980747227491478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]