[
  {
    "molid": "mol18396",
    "smiles": "COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F",
        "std_free_energy": -5.879756927490234,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H]([NH2+]Cc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F",
        "std_free_energy": -6.671499729156494,
        "relative_population": 0.9944804102790193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]