[
  {
    "molid": "mol37642",
    "smiles": "C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)[O-]",
        "std_free_energy": -11.244637489318848,
        "relative_population": 0.9999240243247439
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)O",
        "std_free_energy": -2.640138626098633,
        "relative_population": 0.9525034541235171
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]