[
  {
    "molid": "mol34083",
    "smiles": "CC(C)CC(N)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.290546417236328,
        "relative_population": 0.9998991195694567
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)O",
        "std_free_energy": -3.315976619720459,
        "relative_population": 0.9974526157720989
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.94000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]