[
  {
    "molid": "mol336",
    "smiles": "N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CCC(F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CC[C@H](F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1",
        "std_free_energy": -4.8671746253967285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CC[C@H](F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1",
        "std_free_energy": -5.8478851318359375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]