[
  {
    "molid": "mol19731",
    "smiles": "Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1",
        "std_free_energy": -3.987290859222412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)on1",
        "std_free_energy": -5.2577362060546875,
        "relative_population": 0.9607520656253763
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]