[
  {
    "molid": "mol21541",
    "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](N)C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](N)C(=O)OC",
        "std_free_energy": -2.6372246742248535,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCCCC[C@H](N)C(=O)OC",
        "std_free_energy": -10.987855911254883,
        "relative_population": 0.9652215263075217
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]