[
  {
    "molid": "mol21267",
    "smiles": "COC[C@@](C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC[C@@](C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
        "std_free_energy": -5.228041172027588,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC[C@@](C)([NH3+])c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1",
        "std_free_energy": -5.978999137878418,
        "relative_population": 0.7946636499956454
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC[C@@](C)(N)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)[nH+]1",
        "std_free_energy": -4.625729560852051,
        "relative_population": 0.20533635000435457
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]