[
  {
    "molid": "mol18917",
    "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N)c2)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N)c2)c(OC)c1",
        "std_free_energy": -6.918457508087158,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c([NH3+])c2)c(OC)c1",
        "std_free_energy": 1.4440672397613525,
        "relative_population": 0.5133985382784803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2c[nH+]c(OC)c(N)c2)c(OC)c1",
        "std_free_energy": 1.4976742267608643,
        "relative_population": 0.48660146172151975
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]