[
  {
    "molid": "mol37397",
    "smiles": "CC(C)C[C@H](NC(=O)CN)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.175633430480957,
        "relative_population": 0.9998715936666718
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)O",
        "std_free_energy": -3.17315673828125,
        "relative_population": 0.9826256587241081
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]