[
  {
    "molid": "mol16764",
    "smiles": "CC(C)N(Cc1no[n+]([O-])c1C#N)C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N(Cc1no[n+]([O-])c1C#N)C(C)C",
        "std_free_energy": -5.3404741287231445,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH+](Cc1no[n+]([O-])c1C#N)C(C)C",
        "std_free_energy": -4.3398871421813965,
        "relative_population": 0.9828232547846987
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]