[
  {
    "molid": "mol16176",
    "smiles": "COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCC[n+]2ccc(/C=N/O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCC[n+]2ccc(/C=N/[O-])cc2)cc1",
        "std_free_energy": -1.7518723011016846,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCC[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": -6.520912170410156,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]