[
  {
    "molid": "mol14347",
    "smiles": "N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -4.1540021896362305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#C[C-](C#N)Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 5.993954181671143,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.8999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.8699998855591,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]