[
  {
    "molid": "mol37205",
    "smiles": "O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1",
        "std_free_energy": 6.781826972961426,
        "relative_population": 0.44917519215604484
      },
      {
        "id": "-5_2",
        "charge": -5,
        "smiles": "O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1",
        "std_free_energy": 6.577823162078857,
        "relative_population": 0.550824807843955
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": -11.167505264282227,
        "relative_population": 0.9999998162372521
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.80000019073486,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "QSARToolbox"
      }
    ]
  }
]