[
  {
    "molid": "mol21620",
    "smiles": "COC(=O)C(CCCCN)NC(=O)OC(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C",
        "std_free_energy": -1.8611626625061035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H](CCCC[NH3+])NC(=O)OC(C)(C)C",
        "std_free_energy": -9.34356689453125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]