[
  {
    "molid": "mol28744",
    "smiles": "O=C(NC1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -6.129118919372559,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CCCCC1",
        "std_free_energy": -10.03651237487793,
        "relative_population": 0.999997692531015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]