[
  {
    "molid": "mol18822",
    "smiles": "C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2n[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2n[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
        "std_free_energy": -5.810924530029297,
        "relative_population": 0.7958837435723499
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](O[C@H]1CC[C@@H]([NH+](C)Cc2n[nH]c([O-])n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
        "std_free_energy": -4.45015811920166,
        "relative_population": 0.20411564358803988
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](O[C@H]1CC[C@@H]([NH+](C)Cc2n[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
        "std_free_energy": -3.7305774688720703,
        "relative_population": 0.9981603938158684
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]