[
  {
    "molid": "mol339",
    "smiles": "COc1ccc(CN2C(=O)[C@H]3C([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1",
        "std_free_energy": -4.437288761138916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCC[NH+]4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1",
        "std_free_energy": -6.422915458679199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]