[
  {
    "molid": "mol37703",
    "smiles": "CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "2_21",
        "charge": 2,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.752330780029297,
        "relative_population": 0.9990883305947504
      },
      {
        "id": "3_23",
        "charge": 3,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O",
        "std_free_energy": -3.1427440643310547,
        "relative_population": 0.9984701175554972
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52999997138977,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]