[
  {
    "molid": "mol37451",
    "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1",
        "std_free_energy": -6.432995796203613,
        "relative_population": 0.7692181130027117
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)O)[C@H]2SC1",
        "std_free_energy": -5.22491455078125,
        "relative_population": 0.22981929262224537
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)O)[C@H]2SC1",
        "std_free_energy": 3.45965576171875,
        "relative_population": 0.9181794007414824
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.64000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]