[
  {
    "molid": "mol29634",
    "smiles": "COc1ccc(C=O)cc1CN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C=O)cc1CN1CCOCC1",
        "std_free_energy": -6.081223487854004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C=O)cc1C[NH+]1CCOCC1",
        "std_free_energy": -5.783989429473877,
        "relative_population": 0.999406037851069
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]