[
  {
    "molid": "mol16373",
    "smiles": "O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1",
        "std_free_energy": -4.761565208435059,
        "relative_population": 0.9810641009193233
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1cc(Sc2cccc3ccc[nH+]c23)c(O)c2ccccc12)c1ccc(F)cc1",
        "std_free_energy": 2.765568494796753,
        "relative_population": 0.5804873325280879
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1",
        "std_free_energy": 3.090390682220459,
        "relative_population": 0.41949256061598367
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]