[
  {
    "molid": "mol37667",
    "smiles": "CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]",
        "std_free_energy": -11.203958511352539,
        "relative_population": 0.999898248636569
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O",
        "std_free_energy": -2.886453866958618,
        "relative_population": 0.995310612284025
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.27999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]