[
  {
    "molid": "mol21634",
    "smiles": "Cc1sccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1sccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1",
        "std_free_energy": -5.421802997589111,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1sccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c([nH+]c(C)n3C)c2O1",
        "std_free_energy": -3.348001003265381,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]