[
  {
    "molid": "mol33203",
    "smiles": "O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21",
        "std_free_energy": -6.894278526306152,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1c2ccccc2C(=O)c2c([NH2+]CCO)ccc(NCCO)c21",
        "std_free_energy": -0.42448970675468445,
        "relative_population": 0.8594542543372553
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1c2ccccc2C(=O)c2c(NCC[OH2+])ccc(NCCO)c21",
        "std_free_energy": 1.6713283061981201,
        "relative_population": 0.105686755985853
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]