[
  {
    "molid": "mol37216",
    "smiles": "O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
    "microspecies": [
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": -1.9445934295654297,
        "relative_population": 0.9983397177726815
      },
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "O=S(=O)(O)CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 5.451413154602051,
        "relative_population": 0.8344212012458168
      },
      {
        "id": "4_4",
        "charge": 4,
        "smiles": "O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 7.40854549407959,
        "relative_population": 0.11787278773145546
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.00999999046326,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]