[
  {
    "molid": "mol21837",
    "smiles": "CCCCOC1(c2ccccc2)CN(C)CCO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCO[C@@]1(c2ccccc2)CN(C)CCO1",
        "std_free_energy": -5.423773288726807,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCO[C@@]1(c2ccccc2)C[NH+](C)CCO1",
        "std_free_energy": -6.502443313598633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]