[
  {
    "molid": "mol16356",
    "smiles": "COc1ccc(C(C#N)N2CCN(C)CC2)cc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc([C@@H](C#N)N2CCN(C)CC2)cc1O",
        "std_free_energy": -6.091314792633057,
        "relative_population": 0.9470467428090557
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc([C@@H](C#N)N2CC[NH+](C)CC2)cc1O",
        "std_free_energy": -7.8813910484313965,
        "relative_population": 0.9906069294138203
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]