[
  {
    "molid": "mol31994",
    "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCSc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCSc1ccccc1",
        "std_free_energy": -4.445282459259033,
        "relative_population": 0.23638914361207675
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCSc1ccccc1",
        "std_free_energy": -5.5797271728515625,
        "relative_population": 0.7350393787168368
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCCSc1ccccc1",
        "std_free_energy": -6.222655773162842,
        "relative_population": 0.9810898243500895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]