[
  {
    "molid": "mol271",
    "smiles": "CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC1C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F",
        "std_free_energy": -5.73678731918335,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1C(F)(F)F",
        "std_free_energy": -5.711320400238037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]