[
  {
    "molid": "mol32021",
    "smiles": "O=S(=O)(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.364349842071533,
        "relative_population": 0.6869253275881589
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.312752723693848,
        "relative_population": 0.23999749228384348
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.1180355548858643,
        "relative_population": 0.07266873998823214
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -5.817097187042236,
        "relative_population": 0.9414159163042428
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]