[
  {
    "molid": "mol33608",
    "smiles": "CC(=O)OCCC1CNC=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)OCC[C@@H]1CNC=N1",
        "std_free_energy": -1.2956982851028442,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)OCC[C@@H]1CNC=[NH+]1",
        "std_free_energy": -7.980724811553955,
        "relative_population": 0.9986277822597671
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]