[
  {
    "molid": "mol24052",
    "smiles": "CN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]",
        "std_free_energy": -2.850940704345703,
        "relative_population": 0.9507660829262227
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]",
        "std_free_energy": 10.726033210754395,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]