[
  {
    "molid": "mol5360",
    "smiles": "CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "std_free_energy": -13.450905799865723,
        "relative_population": 0.9974888206073985
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-]",
        "std_free_energy": -7.449436187744141,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]