[
  {
    "molid": "mol32024",
    "smiles": "O=S(=O)(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.332634925842285,
        "relative_population": 0.7132852056099365
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.186040878295898,
        "relative_population": 0.22662287691423194
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -2.8528120517730713,
        "relative_population": 0.05974338505052711
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=S(=O)(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -5.4508957862854,
        "relative_population": 0.9342506406287686
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]