[
  {
    "molid": "mol19732",
    "smiles": "Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1",
        "std_free_energy": -4.019036293029785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)n1",
        "std_free_energy": -5.486541748046875,
        "relative_population": 0.8956362535153315
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)[nH+]1",
        "std_free_energy": -3.3368897438049316,
        "relative_population": 0.1043637464846686
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]