[
  {
    "molid": "mol332",
    "smiles": "COC1C=CC(CN2C(=O)[C@H]3C([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)=CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1C=CC(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": -4.937096118927002,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1C=CC(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": -7.049241065979004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]