[
  {
    "molid": "mol21265",
    "smiles": "C[C@](N)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](N)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
        "std_free_energy": -5.524554252624512,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@](N)(CF)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)[nH+]1",
        "std_free_energy": -4.03901481628418,
        "relative_population": 0.09677337639821745
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@]([NH3+])(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
        "std_free_energy": -6.272616386413574,
        "relative_population": 0.9032266236017825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]