[
  {
    "molid": "mol17159",
    "smiles": "O=c1c2ccccc2n(CCCN(CCO)CCO)c2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c2ccccc2n(CCCN(CCO)CCO)c2ccc(Cl)cc12",
        "std_free_energy": -4.8014678955078125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1c2ccccc2n(CCC[NH+](CCO)CCO)c2ccc(Cl)cc12",
        "std_free_energy": -8.409601211547852,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]