[
  {
    "molid": "mol37652",
    "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(=O)[O-]",
        "std_free_energy": -10.712114334106445,
        "relative_population": 0.9995874098149019
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(=O)O",
        "std_free_energy": -2.7306880950927734,
        "relative_population": 0.9847920918868754
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]