[
  {
    "molid": "mol35732",
    "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccccc1",
        "std_free_energy": -7.374927043914795,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCc1[nH]c2ccccc2[nH+]1)c1ccccc1",
        "std_free_energy": -4.6449151039123535,
        "relative_population": 0.9967319391123409
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]