[
  {
    "molid": "mol34923",
    "smiles": "CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)[O-]",
        "std_free_energy": -10.013960838317871,
        "relative_population": 0.9988404099411848
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)[O-]",
        "std_free_energy": -10.928216934204102,
        "relative_population": 0.9999653251422767
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]