[
  {
    "molid": "mol37274",
    "smiles": "C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -11.456681251525879,
        "relative_population": 0.9999092643394486
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(O)=[OH+]",
        "std_free_energy": 0.49809929728507996,
        "relative_population": 0.051236248701995925
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -2.3742892742156982,
        "relative_population": 0.9058156744463092
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]