[
  {
    "molid": "mol38526",
    "smiles": "CNCC(=O)NC(CC(C)C)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "std_free_energy": -11.339985847473145,
        "relative_population": 0.9999497718715386
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)O",
        "std_free_energy": -3.520646810531616,
        "relative_population": 0.9798045784017569
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]