[
  {
    "molid": "mol37596",
    "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": -1.4042655229568481,
        "relative_population": 0.9827724963589645
      },
      {
        "id": "2_2",
        "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": 13.568403244018555,
        "relative_population": 0.10047341667175548
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=[OH+])OC)C(C)(C)S1",
        "std_free_energy": 11.38273811340332,
        "relative_population": 0.8938681779969455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.50999999046326,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]