[
  {
    "molid": "mol18939",
    "smiles": "CCCC(OC[n+]1ccn(C)c1/C=N/O)C1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[C@H](OC[n+]1ccn(C)c1/C=N/[O-])C1CCCC1",
        "std_free_energy": -3.5874547958374023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[C@H](OC[n+]1ccn(C)c1/C=N/O)C1CCCC1",
        "std_free_energy": -5.842458724975586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]