[
  {
    "molid": "mol311",
    "smiles": "N#Cc1ccc([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CC(F)(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]3CC(F)(F)C[NH+]32)cc1",
        "std_free_energy": -3.2303922176361084,
        "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]3CC(F)(F)C[NH+]32)cc1",
        "std_free_energy": 11.399125099182129,
        "relative_population": 0.18213268779548322
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1",
        "std_free_energy": 12.126302719116211,
        "relative_population": 0.088019453745215
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1",
        "std_free_energy": 10.011024475097656,
        "relative_population": 0.7298478584593018
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]