[
  {
    "molid": "mol16357",
    "smiles": "COc1cc(C(C#N)N2CCCCC2)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([C@@H](C#N)N2CCCCC2)ccc1O",
        "std_free_energy": -6.368386745452881,
        "relative_population": 0.9953094802559856
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([C@@H](C#N)[NH+]2CCCCC2)ccc1O",
        "std_free_energy": -3.5627670288085938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]