[
  {
    "molid": "mol19112",
    "smiles": "Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1",
        "std_free_energy": -7.304713726043701,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(SC(F)(F)c2nc3ccccc3o2)n1",
        "std_free_energy": 4.628706932067871,
        "relative_population": 0.4478779833678055
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)[nH+]1",
        "std_free_energy": 4.69946813583374,
        "relative_population": 0.4172809070427514
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccnc(SC(F)(F)c2[nH+]c3ccccc3o2)n1",
        "std_free_energy": 5.82913064956665,
        "relative_population": 0.13484110958944318
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]