[
  {
    "molid": "mol21542",
    "smiles": "CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)OC",
        "std_free_energy": -4.860837936401367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)OC",
        "std_free_energy": -6.682448863983154,
        "relative_population": 0.3680729026845314
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)NCCCC[C@H](N)C(=O)OC",
        "std_free_energy": -7.222941875457764,
        "relative_population": 0.6319270973154685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]