[
  {
    "molid": "mol514",
    "smiles": "O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])COc1ccc(C(F)(F)F)cc1C[NH+]1CCN(C(=O)c2ccccc2)CC1",
        "std_free_energy": -10.794848442077637,
        "relative_population": 0.9993488822755757
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1",
        "std_free_energy": -10.615533828735352,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]