[
  {
    "molid": "mol37429",
    "smiles": "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC",
        "std_free_energy": -6.258481025695801,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)OC",
        "std_free_energy": -5.166667461395264,
        "relative_population": 0.979294411655009
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]