[
  {
    "molid": "mol31988",
    "smiles": "O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.654576301574707,
        "relative_population": 0.19118617250109438
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.009829044342041,
        "relative_population": 0.7413704413403709
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -2.612173080444336,
        "relative_population": 0.06741344355600425
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -5.954129695892334,
        "relative_population": 0.9817528574602613
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]