[
  {
    "molid": "mol37247",
    "smiles": "C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C",
        "std_free_energy": -3.6672322750091553,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C",
        "std_free_energy": -7.5192341804504395,
        "relative_population": 0.9953174663771444
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3100004196167,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]