[
  {
    "molid": "mol37203",
    "smiles": "O=S(=O)(O)[C]1C=CC(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": "-4_15",
        "charge": -4,
        "smiles": "O=S(=O)([O-])[C]1C=CC(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": -11.021430969238281,
        "relative_population": 0.999999063594214
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)(O)[C]1C=CC(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": -11.799806594848633,
        "relative_population": 0.2792713465618914
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "O=S(=O)([O-])[C]1C=CC(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": -11.473533630371094,
        "relative_population": 0.20152449011382007
      },
      {
        "id": "-3_12",
        "charge": -3,
        "smiles": "O=S(=O)([O-])[C]1C=CC(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": -11.649679183959961,
        "relative_population": 0.24034045163139
      },
      {
        "id": "-3_22",
        "charge": -3,
        "smiles": "O=S(=O)([O-])[C]1C=CC(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": -11.797917366027832,
        "relative_population": 0.2787442371570617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]