[
  {
    "molid": "mol30095",
    "smiles": "O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12",
        "std_free_energy": -11.302495956420898,
        "relative_population": 0.9998937132990995
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12",
        "std_free_energy": -3.298020601272583,
        "relative_population": 0.9969545888002199
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12",
        "std_free_energy": -6.863712787628174,
        "relative_population": 0.9999460419532236
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]