[
  {
    "molid": "mol19727",
    "smiles": "COc1ccc(C(CC(F)CN)(c2ccccc2)c2ccc(C)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@@](C[C@H](F)CN)(c2ccccc2)c2ccc(C)cc2)cc1",
        "std_free_energy": -3.2155935764312744,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([C@@](C[C@H](F)C[NH3+])(c2ccccc2)c2ccc(C)cc2)cc1",
        "std_free_energy": -7.695365905761719,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]