[
  {
    "molid": "mol21095",
    "smiles": "CCCC(C)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)nccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[C@@H](C)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)nccc21",
        "std_free_energy": -5.527422904968262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[C@@H](C)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)[nH+]ccc21",
        "std_free_energy": -1.4649643898010254,
        "relative_population": 0.35982737535490533
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[C@@H](C)n1c(CC)[nH+]c2c(-c3ccc(OC(F)(F)F)cc3Cl)nccc21",
        "std_free_energy": -2.0410778522491455,
        "relative_population": 0.6401726246450946
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]