[
  {
    "molid": "mol28644",
    "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -6.112555503845215,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -10.248644828796387,
        "relative_population": 0.9999969154507423
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]