[
  {
    "molid": "mol16361",
    "smiles": "N#CC(c1ccc(O)cc1)N1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C[C@@H](c1ccc(O)cc1)N1CCCC1",
        "std_free_energy": -6.705974578857422,
        "relative_population": 0.9978833782796295
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#C[C@@H](c1ccc(O)cc1)[NH+]1CCCC1",
        "std_free_energy": -3.493077278137207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]