[
  {
    "molid": "mol18427",
    "smiles": "N[C@@H]1CCN(O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H]1CCN(O)C1=O",
        "std_free_energy": -5.231811046600342,
        "relative_population": 0.7728565366431671
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H]1CCN([O-])C1=O",
        "std_free_energy": -4.007299423217773,
        "relative_population": 0.22714346335683294
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H]1CCN(O)C1=O",
        "std_free_energy": -5.86943244934082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]