[
  {
    "molid": "mol6329",
    "smiles": "C=C(C)C(=O)OCCN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C(C)C(=O)OCCN1CCCCC1",
        "std_free_energy": -3.5163686275482178,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C(C)C(=O)OCC[NH+]1CCCCC1",
        "std_free_energy": -7.93466854095459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]