[
  {
    "molid": "mol37803",
    "smiles": "COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)OC)C(C)(C)S1",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1",
        "std_free_energy": -1.551798939704895,
        "relative_population": 0.9839318225864905
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C",
        "std_free_energy": 15.966255187988281,
        "relative_population": 0.09312509188621343
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1",
        "std_free_energy": 13.703754425048828,
        "relative_population": 0.8946605980852524
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.17999994754791,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]