[
  {
    "molid": "mol30064",
    "smiles": "O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)C(c1ccc(Br)cc1)N1CCC[C@@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21",
        "std_free_energy": -4.1721320152282715,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]21",
        "std_free_energy": -7.264830589294434,
        "relative_population": 0.9984062369093665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]