[
  {
    "molid": "mol21266",
    "smiles": "NC(CF)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(CF)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
        "std_free_energy": -6.002878189086914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C(CF)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
        "std_free_energy": -5.067858695983887,
        "relative_population": 0.9125142290328667
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(CF)(CF)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)[nH+]1",
        "std_free_energy": -2.7231311798095703,
        "relative_population": 0.08748577096713324
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]