[
  {
    "molid": "mol16815",
    "smiles": "O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O",
        "std_free_energy": -3.736973524093628,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)[O-]",
        "std_free_energy": -9.943228721618652,
        "relative_population": 0.9999999348916262
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]