[
  {
    "molid": "mol20853",
    "smiles": "CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\\O)cc1)C1CCCCC1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\\O)cc1)C1CCCCC1",
        "std_free_energy": -6.3946309089660645,
        "relative_population": 0.9895173567272888
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=[NH+]\\O)cc1)C1CCCCC1",
        "std_free_energy": 0.048389583826065063,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]