[
  {
    "molid": "mol16347",
    "smiles": "N#CC(c1ccc2c(c1)OCO2)N1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1",
        "std_free_energy": -8.047506332397461,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#C[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1",
        "std_free_energy": 0.5967522263526917,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]