[
  {
    "molid": "mol37277",
    "smiles": "C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -5.686222553253174,
        "relative_population": 0.10440226660788904
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -7.83498477935791,
        "relative_population": 0.895169971130144
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -13.202432632446289,
        "relative_population": 0.9947044488235709
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]