[
  {
    "molid": "mol20167",
    "smiles": "CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCCC1)c1ccccc1",
        "std_free_energy": -2.888307571411133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCCC1)c1ccccc1",
        "std_free_energy": -8.677471160888672,
        "relative_population": 0.9899148178712576
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]