[
  {
    "molid": "mol21504",
    "smiles": "C#CC1(OC[n+]2ccn(C)c2/C=N/O)CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CC1(OC[n+]2ccn(C)c2/C=N/[O-])CCCC1",
        "std_free_energy": -3.0565366744995117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC1(OC[n+]2ccn(C)c2/C=N/O)CCCC1",
        "std_free_energy": -5.321871280670166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]