[
  {
    "molid": "mol37693",
    "smiles": "CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.032636642456055,
        "relative_population": 0.9997853050346895
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)NCC(=O)O",
        "std_free_energy": -3.104602098464966,
        "relative_population": 0.9945890350501417
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]