[
  {
    "molid": "mol38229",
    "smiles": "O=C(O)CCC(=O)NCc1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CCC(=O)NCc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -9.027471542358398,
        "relative_population": 0.9832445062396292
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)CCC(=O)NCc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -0.6635727286338806,
        "relative_population": 0.9765661169666594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]