[
  {
    "molid": "mol288",
    "smiles": "N#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)C=C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@@H](F)CC[NH+]23)C=C1",
        "std_free_energy": -5.987596035003662,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@@H](F)CC[NH+]23)C=C1",
        "std_free_energy": 8.494667053222656,
        "relative_population": 0.8739730493424861
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH+]#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@@H](F)CC[NH+]23)C=C1",
        "std_free_energy": 10.700915336608887,
        "relative_population": 0.09623578325352015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]