[
  {
    "molid": "mol21484",
    "smiles": "C#CCC(OC[n+]1ccn(C)c1/C=N/O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CC[C@H](OC[n+]1ccn(C)c1/C=N/[O-])c1ccccc1",
        "std_free_energy": -3.3489155769348145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC[C@H](OC[n+]1ccn(C)c1/C=N/O)c1ccccc1",
        "std_free_energy": -5.1099395751953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]