[
  {
    "molid": "mol21637",
    "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O",
        "std_free_energy": -2.9124040603637695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C[OH2+])O[C@](O)(C(=O)O)C[C@@H]1O",
        "std_free_energy": 5.44480037689209,
        "relative_population": 0.39335485427658423
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H]([OH2+])[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O",
        "std_free_energy": 6.387154579162598,
        "relative_population": 0.15329404493327609
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H]([OH2+])CO)O[C@](O)(C(=O)O)C[C@@H]1O",
        "std_free_energy": 6.442331314086914,
        "relative_population": 0.14506489649985452
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1[OH2+]",
        "std_free_energy": 6.758040904998779,
        "relative_population": 0.1057916520773526
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(=[OH+])N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O",
        "std_free_energy": 6.138274192810059,
        "relative_population": 0.1966131958271434
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O",
        "std_free_energy": -10.550558090209961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]