[
  {
    "molid": "mol16217",
    "smiles": "CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1",
        "std_free_energy": -6.713289260864258,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)O[C@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1",
        "std_free_energy": -6.6516642570495605,
        "relative_population": 0.9562861912830392
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]