[
  {
    "molid": "mol7244",
    "smiles": "CN1C(=O)N(CCN2CCOCC2)C(=O)C(C)(C2=CCCCC2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)N(CCN2CCOCC2)C(=O)[C@](C)(C2=CCCCC2)C1=O",
        "std_free_energy": -6.8836469650268555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=O)N(CC[NH+]2CCOCC2)C(=O)[C@](C)(C2=CCCCC2)C1=O",
        "std_free_energy": -5.034328460693359,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]