[
  {
    "molid": "mol2707",
    "smiles": "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1",
        "std_free_energy": -3.0520665645599365,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)c1ccc(C(=O)[C-]2C(=O)CCCC2=O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.888563632965088,
        "relative_population": 0.9967275558537428
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]