[
  {
    "molid": "mol30078",
    "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1",
        "std_free_energy": -4.797324180603027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C#N)cc2)cc1",
        "std_free_energy": -7.259929656982422,
        "relative_population": 0.9975250318451355
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]