[
  {
    "molid": "mol19526",
    "smiles": "CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)(F)F)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)(F)F)c1ccccc1",
        "std_free_energy": -6.295502185821533,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCC[NH2+]CC(F)(F)F)c1ccccc1",
        "std_free_energy": -5.066540718078613,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]