[
  {
    "molid": "mol6415",
    "smiles": "CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)[nH+]1",
        "std_free_energy": -4.54586935043335,
        "relative_population": 0.873580427940322
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1",
        "std_free_energy": -2.612875461578369,
        "relative_population": 0.126419572059678
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)n1",
        "std_free_energy": -10.916267395019531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.11999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]