[
  {
    "molid": "mol19555",
    "smiles": "O=C1[C@H](NC[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C1[C@H](NC[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1",
        "std_free_energy": -5.7387189865112305,
        "relative_population": 0.9794572475603456
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[C@H](NC[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc([O-])cc2)N1c1ccc(F)cc1",
        "std_free_energy": 0.0994531512260437,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]