[
  {
    "molid": "mol8189",
    "smiles": "CCOC(=O)C1NCc2nccnc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H]1NCc2nccnc2N1",
        "std_free_energy": -8.035797119140625,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)[C@@H]1Nc2nccnc2C[NH2+]1",
        "std_free_energy": -5.089250564575195,
        "relative_population": 0.9539868849595943
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]