[
  {
    "molid": "mol16216",
    "smiles": "CNC(=O)O[C@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)O[C@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1",
        "std_free_energy": -6.752083778381348,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)O[C@H]1CCc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1",
        "std_free_energy": -6.584503173828125,
        "relative_population": 0.9677844531940321
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]