[
  {
    "molid": "mol18397",
    "smiles": "CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1",
        "std_free_energy": -5.14013671875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1",
        "std_free_energy": -6.738067626953125,
        "relative_population": 0.996763970196803
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]