[
  {
    "molid": "mol28754",
    "smiles": "CC(=O)c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1",
        "std_free_energy": -6.232211589813232,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1",
        "std_free_energy": -10.009031295776367,
        "relative_population": 0.9999983853333984
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]