[
  {
    "molid": "mol21457",
    "smiles": "Cn1cc[n+](COCc2ccc(C(F)(F)F)cc2)c1/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc[n+](COCc2ccc(C(F)(F)F)cc2)c1/C=N/[O-]",
        "std_free_energy": -3.1928958892822266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc[n+](COCc2ccc(C(F)(F)F)cc2)c1/C=N/O",
        "std_free_energy": -4.778511047363281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]