[
  {
    "molid": "mol37694",
    "smiles": "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-]",
        "std_free_energy": -10.833735466003418,
        "relative_population": 0.9998058492836457
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)O",
        "std_free_energy": -2.9618899822235107,
        "relative_population": 0.9882575614460449
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.58999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]