[
  {
    "molid": "mol18890",
    "smiles": "CC1(C(F)(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(C(F)(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21",
        "std_free_energy": -6.315917015075684,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(C(F)(F)F)[NH2+]CCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21",
        "std_free_energy": -2.201918125152588,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]