[
  {
    "molid": "mol21478",
    "smiles": "CC(C)C(C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/[O-]",
        "std_free_energy": -2.9149720668792725,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O",
        "std_free_energy": -5.274509906768799,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]