[
  {
    "molid": "mol2778",
    "smiles": "CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C",
        "std_free_energy": -6.270907878875732,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CC[NH+](Cc2ccc(F)cc2)C[C@H]1C",
        "std_free_energy": -7.1112961769104,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]