[
  {
    "molid": "mol25525",
    "smiles": "O=C(O)CCCC(=O)Nc1nncs1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCCC(=O)Nc1nncs1",
        "std_free_energy": -8.97929573059082,
        "relative_population": 0.983868566248667
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCCC(=O)[N-]c1nncs1",
        "std_free_energy": -4.9119873046875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]