[
  {
    "molid": "mol287",
    "smiles": "N#Cc1ccc([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3C[C@H](F)C[NH+]32)cc1",
        "std_free_energy": -5.730408668518066,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3C[C@H](F)C[NH+]32)cc1",
        "std_free_energy": 10.299378395080566,
        "relative_population": 0.09285910354105896
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3C[C@H](F)C[NH+]32)cc1",
        "std_free_energy": 8.093587875366211,
        "relative_population": 0.8429215122456503
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3C[C@H](F)CN32)cc1",
        "std_free_energy": 10.668156623840332,
        "relative_population": 0.0642193842132908
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]