[
  {
    "molid": "mol31961",
    "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCc1ccc(F)cc1",
        "std_free_energy": -4.458129405975342,
        "relative_population": 0.20685867287180518
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCc1ccc(F)cc1",
        "std_free_energy": -5.784072399139404,
        "relative_population": 0.7789748913931244
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccc(F)cc1",
        "std_free_energy": -6.072210311889648,
        "relative_population": 0.9592060851541216
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]