[
  {
    "molid": "mol37278",
    "smiles": "C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -12.835758209228516,
        "relative_population": 0.9991050735251843
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -6.394130229949951,
        "relative_population": 0.9993408565529629
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.23000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]