[
  {
    "molid": "mol36831",
    "smiles": "CC(Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)[O-]",
        "std_free_energy": -6.909203052520752,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)O",
        "std_free_energy": 9.958045959472656,
        "relative_population": 0.9779409463844806
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]